diff --git "a/sample_inference/requested_compounds.csv" "b/sample_inference/requested_compounds.csv"
new file mode 100644--- /dev/null
+++ "b/sample_inference/requested_compounds.csv"
@@ -0,0 +1,24879 @@
+uci_id,chembl_id,molecule_type,alogp,aromatic_rings,cx_logd,cx_logp,cx_most_apka,cx_most_bpka,full_molformula,full_mwt,hba,hba_lipinski,hbd,hbd_lipinski,heavy_atoms,molecular_species,mw_freebase,mw_monoisotopic,np_likeness_score,num_lipinski_ro5_violations,num_ro5_violations,psa,qed_weighted,ro3_pass,rtb,canonical_smiles,standard_inchi,standard_inchi_key,natural_product,inorganic_flag,therapeutic_flag,biotherapeutic,polymer_flag,prodrug,kegg_id,formula,exact_mass,mol_weight,atom,bond,chebi_id,definition,mass,mol,smiles,inchi,inchi_key,cas_id
+-1,CHEMBL1909054,Unknown,1.2,1.0,-1.8,1.53,3.65,,C9H8O4,180.16,3.0,4.0,3.0,3.0,13.0,ACID,180.16,180.0423,1.12,0.0,0.0,77.76,0.47,N,2.0,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",QAIPRVGONGVQAS-UHFFFAOYSA-N,-1,-1,False,,False,-1,D07622,C6H12O6. C2H4O2,240.0845,240.2078,161 C4a C 24.0800 -18.34002 C1c C 22.8900 -17.64003 C1c C 21.6300 -18.34004 C1c C 20.4400 -17.64005 C1c C 19.2500 -18.34006 C1b C 17.9900 -17.64007 O1a O 16.8000 -18.34008 O4a O 24.0800 -19.74009 O1a O 22.8900 -16.240010 O1a O 21.6300 -19.740011 O1a O 20.4400 -16.240012 O1a O 19.2500 -19.740013 C6a C 27.7200 -17.570014 C1a C 28.9100 -18.270015 O6a O 26.4600 -18.270016 O6a O 27.7200 -16.1700,141 2 3 12 1 8 23 2 9 14 3 4 15 3 10 16 4 11 17 4 5 18 5 12 19 1 2 110 5 6 111 6 7 112 13 14 113 13 15 114 13 16 2,85146,A polysaccharide derivative that is cellulose in which carboxymethyl groups are bound to some of the hydroxyl groups of the glucopyranose monomers.,,,,,,
+1098473,CHEMBL3181904,Small molecule,-5.4,0.0,-4.53,-4.53,11.84,,C12H22O11,342.3,11.0,11.0,8.0,8.0,23.0,NEUTRAL,342.3,342.1162,2.14,2.0,2.0,189.53,0.24,N,5.0,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",CZMRCDWAGMRECN-UGDNZRGBSA-N,-1,-1,False,,False,-1,,,,,,,36281,A hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common.,180.1574,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13),InChI,1D,N,Y
+2736210,36302,[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC,SMILES,1D,N,Y
+2736212,36302,MTNWQVQXYXBHKL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736211,36302,""InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-9,12-13,15-16H,2-5,10-11,14,17-19H2,1H3,(H,21,22)"",InChI,1D,N,Y
+2736214,36303,C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3,SMILES,1D,N,Y
+2736213,36303,SURLGNKAQXKNSP-DBLYXWCISA-N,InChIKey,1D,N,Y
+2736215,36303,""InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12-"",InChI,1D,N,Y
+2736218,36306,YZXBAPSDXZZRGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736216,36306,[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC,SMILES,1D,N,Y
+2736217,36306,""InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)"",InChI,1D,N,Y
+2736222,36380,""InChI=1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1"",InChI,1D,N,Y
+2736221,36380,[H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC,SMILES,1D,N,Y
+2736223,36380,KSQYVPHTTWSOHG-CKBKHPSWSA-N,InChIKey,1D,N,Y
+2736226,36421,c1ccc2c(c1)cnc1ccccc21,SMILES,1D,N,Y
+2736225,36421,RDOWQLZANAYVLL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736224,36421,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,InChI,1D,N,Y
+2736229,36431,""InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-"",InChI,1D,N,Y
+2736227,36431,UIERETOOQGIECD-ARJAWSKDSA-N,InChIKey,1D,N,Y
+2736228,36431,[H]\C(C)=C(/C)C(O)=O,SMILES,1D,N,Y
+2736230,36435,""InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1"",InChI,1D,N,Y
+2736231,36435,CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2736232,36435,UKAYSZOBJMGOTG-NVZNDERGSA-M,InChIKey,1D,N,Y
+2736234,36441,""InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2"",InChI,1D,N,Y
+2736235,36441,C1C=CC2=Cc3ccccc3OC2=C1,SMILES,1D,N,Y
+2736233,36441,WANKCLVBRDARAX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736237,36464,KJTLQQUUPVSXIM-ZCFIWIBFSA-M,InChIKey,1D,N,Y
+2736238,36464,C[C@@](O)(CCO)CC([O-])=O,SMILES,1D,N,Y
+2736236,36464,""InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1"",InChI,1D,N,Y
+2736889,39501,VILCJCGEZXAXTO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736890,39501,NCCNCCNCCN,SMILES,1D,N,Y
+2736888,39501,""InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2"",InChI,1D,N,Y
+2737283,40850,""InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)"",InChI,1D,N,Y
+2737281,40850,O=c1[nH]c2nn[nH]c2c(=O)[nH]1,SMILES,1D,N,Y
+2737282,40850,KVGVQTOQSNJTJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737667,16885,OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2737666,16885,""InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1"",InChI,1D,N,Y
+2736243,36473,QDUDLLAGYKHBNK-QPYQYMOUSA-N,InChIKey,1D,N,Y
+2736244,36473,[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C,SMILES,1D,N,Y
+2736242,36473,""InChI=1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1"",InChI,1D,N,Y
+2736245,36486,CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2736247,36486,""InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1"",InChI,1D,N,Y
+2736246,36486,MVSYTBQOJXSHFZ-SFOFOFCKSA-N,InChIKey,1D,N,Y
+2736249,36491,C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H],SMILES,1D,N,Y
+2736250,36491,""InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1"",InChI,1D,N,Y
+2736248,36491,LLCPFVIBUZJITJ-GVEMAFOVSA-N,InChIKey,1D,N,Y
+2736251,36501,""InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1-,4-2-"",InChI,1D,N,Y
+2736252,36501,TXXHDPDFNKHHGW-CCAGOZQPSA-M,InChIKey,1D,N,Y
+2736253,36501,OC(=O)\C=C/C=C\C([O-])=O,SMILES,1D,N,Y
+2736254,36505,LEWJAHURGICVRE-AISVETHESA-N,InChIKey,1D,N,Y
+2736255,36505,""InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1"",InChI,1D,N,Y
+2736256,36505,C1CC[C@@]2([C@@H](CC[C@@H](CC)C)[C@H](CC[C@@]2([H])C1(C)C)C)C,SMILES,1D,N,Y
+2736257,36513,FZZNNPQZDRVKLU-YTFOTSKYSA-N,InChIKey,1D,N,Y
+2736258,36513,[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C,SMILES,1D,N,Y
+2736259,36513,""InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1"",InChI,1D,N,Y
+2736261,36523,UTJJFHJHTZKQSW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736262,36523,CC1CCCC(C)CCC(C)(C)CCC1,SMILES,1D,N,Y
+2736260,36523,""InChI=1S/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3"",InChI,1D,N,Y
+2736264,36551,""InChI=1S/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3"",InChI,1D,N,Y
+2736263,36551,XMHGFBLEMNQVKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736265,36551,CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C,SMILES,1D,N,Y
+2736268,36576,RSBGXBMIRUIJTD-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2736267,36576,I[Hg--](I)(I)I,SMILES,1D,N,Y
+2736266,36576,InChI=1S/Hg.4HI/h;4*1H/q+2;;;;/p-4,InChI,1D,N,Y
+2736269,36584,FGVVTMRZYROCTH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736270,36584,[O-][n+]1ccccc1S,SMILES,1D,N,Y
+2736271,36584,""InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H"",InChI,1D,N,Y
+2736272,36597,c1ccc2cnncc2c1,SMILES,1D,N,Y
+2736274,36597,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,InChI,1D,N,Y
+2736273,36597,LFSXCDWNBUNEEM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736275,36603,InChI=1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H,InChI,1D,N,Y
+2736276,36603,O=s1cccc1,SMILES,1D,N,Y
+2736277,36603,LWRYDHOHXNQTSK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736280,36619,JKOSGWKYFINVGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736278,36619,C1=CC2C=CC=CN2C=C1,SMILES,1D,N,Y
+2736279,36619,InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H,InChI,1D,N,Y
+2736281,36621,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,InChI,1D,N,Y
+2736283,36621,JWVCLYRUEFBMGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736282,36621,c1ccc2ncncc2c1,SMILES,1D,N,Y
+2736284,36623,C1C=CC=C2N=CN=C12,SMILES,1D,N,Y
+2736285,36623,VSTRESXSGAUGKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736286,36623,""InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2"",InChI,1D,N,Y
+2736287,36653,ODMMNALOCMNQJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736288,36653,""InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2"",InChI,1D,N,Y
+2736289,36653,C1C=Cn2cccc12,SMILES,1D,N,Y
+2736290,36656,[O-]C(=O)C(=O)c1ccccc1,SMILES,1D,N,Y
+2736292,36656,""InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1"",InChI,1D,N,Y
+2736291,36656,FAQJJMHZNSSFSM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2736293,36667,BLQCOXCFFXPODG-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2736295,36667,InChI=1S/Cd.4ClH/h;4*1H/q+2;;;;/p-4,InChI,1D,N,Y
+2736294,36667,Cl[Cd--](Cl)(Cl)Cl,SMILES,1D,N,Y
+2736297,36678,C1C=Cc2cccc3cncc1c23,SMILES,1D,N,Y
+2736298,36678,""InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2"",InChI,1D,N,Y
+2736296,36678,SFMHAJFQKXJPDP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736301,36697,InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,InChI,1D,N,Y
+2736299,36697,JHBKHLUZVFWLAG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736300,36697,Clc1cc(Cl)c(Cl)cc1Cl,SMILES,1D,N,Y
+2736302,36751,OC(=O)c1ccc[nH]1,SMILES,1D,N,Y
+2736304,36751,""InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)"",InChI,1D,N,Y
+2736303,36751,WRHZVMBBRYBTKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736306,36775,UDIUFGIXIGLRSM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736305,36775,""InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3"",InChI,1D,N,Y
+2736307,36775,CC1(C)C2CC(=O)C1(C)CC2=O,SMILES,1D,N,Y
+2736920,39589,LKJPYSCBVHEWIU-KRWDZBQOSA-N,InChIKey,1D,N,Y
+2736918,39589,""InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1"",InChI,1D,N,Y
+2736919,39589,C=1(C(=CC=C(C1)NC([C@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F,SMILES,1D,N,Y
+2736923,39624,HWPZZUQOWRWFDB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736921,39624,Cn1ccc(N)nc1=O,SMILES,1D,N,Y
+2736922,39624,""InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)"",InChI,1D,N,Y
+2736929,39640,""InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/b19-14+/t13-/m0/s1"",InChI,1D,N,Y
+2736928,39640,N[C@@H](CC1=C\C(\C(O)=CC1=O)=N/CCc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2736927,39640,JCOGSGITPATJKQ-AZDDOORDSA-N,InChIKey,1D,N,Y
+2737291,40909,""InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+"",InChI,1D,N,Y
+2737290,40909,CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,SMILES,1D,N,Y
+2737292,40909,WFDXOXNFNRHQEC-GHRIWEEISA-N,InChIKey,1D,N,Y
+2737756,42478,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12,SMILES,1D,N,Y
+2737757,42478,QTANTQQOYSUMLC-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2737755,42478,""InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1"",InChI,1D,N,Y
+2736310,36798,[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12,SMILES,1D,N,Y
+2736308,36798,PHTUQLWOUWZIMZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736309,36798,""InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3"",InChI,1D,N,Y
+2736312,36808,""InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H"",InChI,1D,N,Y
+2736313,36808,Cl.CNCCC(Oc1cccc2ccccc12)c1cccs1,SMILES,1D,N,Y
+2736311,36808,BFFSMCNJSOPUAY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736315,36813,COCCCC\C(c1ccc(Cl)cc1)=N/OCCN,SMILES,1D,N,Y
+2736316,36813,XXPVSQRPGBUFKM-SAPNQHFASA-N,InChIKey,1D,N,Y
+2736314,36813,""InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+"",InChI,1D,N,Y
+2736318,36833,FSSLLCCLSQEQDK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736319,36833,[TeH]C#N,SMILES,1D,N,Y
+2736317,36833,InChI=1S/CHNTe/c2-1-3/h3H,InChI,1D,N,Y
+2736320,36898,I[I-],SMILES,1D,N,Y
+2736321,36898,InChI=1S/I2/c1-2/q-1,InChI,1D,N,Y
+2736322,36898,UFBYUGJUYILLQW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736323,36929,OKTJSMMVPCPJKN-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2736324,36929,[11C],SMILES,1D,N,Y
+2736325,36929,InChI=1S/C/i1-1,InChI,1D,N,Y
+2736326,36953,c1ccc2cscc2c1,SMILES,1D,N,Y
+2736327,36953,LYTMVABTDYMBQK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736328,36953,InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H,InChI,1D,N,Y
+2736333,36999,""InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)"",InChI,1D,N,Y
+2736332,36999,CC(=C)C1CCC(=CC1)C(O)=O,SMILES,1D,N,Y
+2736331,36999,CDSMSBUVCWHORP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736336,37001,YAMHXTCMCPHKLN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736334,37001,O=C1NCCN1,SMILES,1D,N,Y
+2736335,37001,""InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)"",InChI,1D,N,Y
+2736337,37002,OXKCUIYSFSJEKA-GIOVMEBGSA-N,InChIKey,1D,N,Y
+2736338,37002,CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2737311,41011,""InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1"",InChI,1D,N,Y
+2737312,41011,BUZICZZQJDLXJN-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2737313,41011,N[C@@H](CO)CC(O)=O,SMILES,1D,N,Y
+2737628,41965,ZLHVIYHWWQYJID-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2737626,41965,Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1,SMILES,1D,N,Y
+2737627,41965,""InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1"",InChI,1D,N,Y
+2737631,41981,[2H]O[2H],SMILES,1D,N,Y
+2737630,41981,XLYOFNOQVPJJNP-ZSJDYOACSA-N,InChIKey,1D,N,Y
+2737629,41981,InChI=1S/H2O/h1H2/i/hD2,InChI,1D,N,Y
+2736339,37002,""InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1"",InChI,1D,N,Y
+2736341,37027,C[C@@H](N[C@H](C)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2736340,37027,""InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1"",InChI,1D,N,Y
+2736342,37027,FIOHTMQGSFVHEZ-QWWZWVQMSA-N,InChIKey,1D,N,Y
+2736344,37047,RMIANEGNSBUGDJ-RKDXNWHRSA-N,InChIKey,1D,N,Y
+2736343,37047,C[C@@H]1CC[C@H](C(C)=C)C(=O)C1,SMILES,1D,N,Y
+2736345,37047,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1"",InChI,1D,N,Y
+2736347,37083,""InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+"",InChI,1D,N,Y
+2736348,37083,VPVSTMAPERLKKM-XIXRPRMCSA-N,InChIKey,1D,N,Y
+2736346,37083,[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2,SMILES,1D,N,Y
+2736349,37152,Brc1ccccc1Br,SMILES,1D,N,Y
+2736351,37152,InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H,InChI,1D,N,Y
+2736350,37152,WQONPSCCEXUXTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736354,37154,OC(=O)\C=C\C([O-])=O,SMILES,1D,N,Y
+2736352,37154,""InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+"",InChI,1D,N,Y
+2736353,37154,VZCYOOQTPOCHFL-OWOJBTEDSA-M,InChIKey,1D,N,Y
+2736355,37161,""InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+"",InChI,1D,N,Y
+2736356,37161,SOXXPQLIZIPMIZ-OWOJBTEDSA-L,InChIKey,1D,N,Y
+2736357,37161,[O-]C(=O)CC(=O)\C=C\C([O-])=O,SMILES,1D,N,Y
+2736358,37173,[H][Si]([H])([H])O,SMILES,1D,N,Y
+2736360,37173,""InChI=1S/H4OSi/c1-2/h1H,2H3"",InChI,1D,N,Y
+2736359,37173,SCPYDCQAZCOKTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736361,37178,FSEACDQJKJPNJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736362,37178,C1C=CC=[As]1,SMILES,1D,N,Y
+2736363,37178,""InChI=1S/C4H5As/c1-2-4-5-3-1/h1-3H,4H2"",InChI,1D,N,Y
+2736364,37181,InChI=1S/H3I/h1H3,InChI,1D,N,Y
+2736366,37181,[H]I([H])[H],SMILES,1D,N,Y
+2736365,37181,MPMSZXWCZKCHLQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736369,37182,InChI=1S/Sn.2H,InChI,1D,N,Y
+2736368,37182,[H][Sn][H],SMILES,1D,N,Y
+2736367,37182,OLGIDLDDXHSYFE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736372,37207,CCCCCCCC\C=C/CC(O)=O,SMILES,1D,N,Y
+2736370,37207,XZJZNZATFHOMSJ-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2736371,37207,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-"",InChI,1D,N,Y
+2736967,39764,OCQICQZUUHJWGZ-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2736968,39764,CC1(C)N[C@@H](CS1)C(O)=O,SMILES,1D,N,Y
+2736966,39764,""InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2737331,41070,FITZJYAVATZPMJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737330,41070,OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O,SMILES,1D,N,Y
+2737329,41070,""InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)"",InChI,1D,N,Y
+2737344,41094,""InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3"",InChI,1D,N,Y
+2737345,41094,JZODKRWQWUWGCD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737346,41094,CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C,SMILES,1D,N,Y
+2735620,32060,OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O,SMILES,1D,N,Y
+2735622,32095,CC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2735623,32095,""InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+"",InChI,1D,N,Y
+2735621,32095,QGNJRVVDBSJHIZ-QHLGVNSISA-N,InChIKey,1D,N,Y
+2735624,32109,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,SMILES,1D,N,Y
+2735626,32109,RXZBMPWDPOLZGW-HEWSMUCTSA-N,InChIKey,1D,N,Y
+2735625,32109,""InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1"",InChI,1D,N,Y
+2735629,32139,""InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1"",InChI,1D,N,Y
+2735628,32139,[Na+].OC([O-])=O,SMILES,1D,N,Y
+2735627,32139,UIIMBOGNXHQVGW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735632,32208,""InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3"",InChI,1D,N,Y
+2735631,32208,WBICYHCOBLVBMM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735630,32208,CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12,SMILES,1D,N,Y
+2735633,32221,""InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)"",InChI,1D,N,Y
+2735635,32221,GUHPRPJDBZHYCJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735634,32221,CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1,SMILES,1D,N,Y
+2735637,32295,""InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1"",InChI,1D,N,Y
+2735636,32295,COFJBSXICYYSKG-FJFFLIEUSA-N,InChIKey,1D,N,Y
+2735638,32295,OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC,SMILES,1D,N,Y
+2735640,32304,CC(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O,SMILES,1D,N,Y
+2735641,32304,ZTALKMXOHWQNIA-TVBSHJCBSA-N,InChIKey,1D,N,Y
+2735639,32304,""InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1"",InChI,1D,N,Y
+2735644,32357,KKSDGJDHHZEWEP-SNAWJCMRSA-N,InChIKey,1D,N,Y
+2735643,32357,OC(=O)\C=C\c1cccc(O)c1,SMILES,1D,N,Y
+2735642,32357,""InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+"",InChI,1D,N,Y
+2735646,32362,MNWFXJYAOYHMED-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735647,32362,""InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1"",InChI,1D,N,Y
+2735645,32362,CCCCCCC([O-])=O,SMILES,1D,N,Y
+2735649,32365,""InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)"",InChI,1D,N,Y
+2735648,32365,CCCCCCCCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2735650,32365,KEMQGTRYUADPNZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735652,32369,CCCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2735651,32369,ZDPHROOEEOARMN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735653,32369,""InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1"",InChI,1D,N,Y
+2735655,32379,[O-]C(=O)\C=C/C=C\C([O-])=O,SMILES,1D,N,Y
+2735654,32379,""InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-"",InChI,1D,N,Y
+2735656,32379,TXXHDPDFNKHHGW-CCAGOZQPSA-L,InChIKey,1D,N,Y
+2735658,32387,CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2735659,32387,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-"",InChI,1D,N,Y
+2735657,32387,DTOSIQBPPRVQHS-PDBXOOCHSA-M,InChIKey,1D,N,Y
+2735661,32391,VZCCETWTMQHEPK-QNEBEIHSSA-M,InChIKey,1D,N,Y
+2735660,32391,CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O,SMILES,1D,N,Y
+2735662,32391,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-"",InChI,1D,N,Y
+2735663,32400,RCIDBLLMZGGECJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735664,32400,InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2,InChI,1D,N,Y
+2735665,32400,C1COCCOCCO1,SMILES,1D,N,Y
+2735666,32408,IJTNSXPMYKJZPR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735667,32408,""InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2735668,32408,CCC=CC=CC=CC=CCCCCCCCC(O)=O,SMILES,1D,N,Y
+2735669,32409,""InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-"",InChI,1D,N,Y
+2735670,32409,CC\C=C/C=C/C=C/C=C\CCCCCCCC(O)=O,SMILES,1D,N,Y
+2735671,32409,IJTNSXPMYKJZPR-ZSCYQOFPSA-N,InChIKey,1D,N,Y
+2735673,32420,LQJBNNIYVWPHFW-QXMHVHEDSA-M,InChIKey,1D,N,Y
+2735674,32420,""InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11-"",InChI,1D,N,Y
+2735672,32420,CCCCCCCCCC\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2736375,37210,""InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/b7-6-,10-9-"",InChI,1D,N,Y
+2736373,37210,CCCCC\C=C/C\C=C/CC(O)=O,SMILES,1D,N,Y
+2736374,37210,QHRHXXRXWDTFLI-HZJYTTRNSA-N,InChIKey,1D,N,Y
+2736377,37251,""InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)"",InChI,1D,N,Y
+2736376,37251,CCCCCCCCCCCCCC(=O)CC(O)=O,SMILES,1D,N,Y
+2736378,37251,ASICPMTWQSESKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736379,37254,InChI=1S/Zn/q-1,InChI,1D,N,Y
+2736380,37254,UFLZNUWLGDSEQA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736381,37254,[Zn-],SMILES,1D,N,Y
+2736382,37255,InChI=1S/Zn/q+1,InChI,1D,N,Y
+2736384,37255,PLSXAKJQEDOMBH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736383,37255,[Zn+],SMILES,1D,N,Y
+2736387,37256,[Zn]=[Zn],SMILES,1D,N,Y
+2736385,37256,InChI=1S/2Zn,InChI,1D,N,Y
+2736386,37256,QNDQILQPPKQROV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736390,37258,CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O,SMILES,1D,N,Y
+2736389,37258,CGKMKXBKVBXUGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736388,37258,""InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)"",InChI,1D,N,Y
+2736391,37283,""InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2736392,37283,CHVYGJMBUXUTSX-SVHODSNWSA-N,InChIKey,1D,N,Y
+2736393,37283,CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2736395,37286,UVTDZAPQOTUWGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736394,37286,[Gd++],SMILES,1D,N,Y
+2736396,37286,InChI=1S/Gd/q+2,InChI,1D,N,Y
+2736399,37294,[Gd+4],SMILES,1D,N,Y
+2736398,37294,MDDDNPCQBBECJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736397,37294,InChI=1S/Gd/q+4,InChI,1D,N,Y
+2736400,37325,""InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)"",InChI,1D,N,Y
+2736401,37325,HAUGRYOERYOXHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736402,37325,O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1,SMILES,1D,N,Y
+2736404,37340,HZEBHPIOVYHPMT-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2736403,37340,InChI=1S/Po/i1+1,InChI,1D,N,Y
+2736405,37340,[210Po],SMILES,1D,N,Y
+2736408,37343,InChI=1S/Po/i1+4,InChI,1D,N,Y
+2736407,37343,HZEBHPIOVYHPMT-RNFDNDRNSA-N,InChIKey,1D,N,Y
+2736406,37343,[213Po],SMILES,1D,N,Y
+2736411,37363,HZEBHPIOVYHPMT-VENIDDJXSA-N,InChIKey,1D,N,Y
+2736410,37363,InChI=1S/Po/i1-6,InChI,1D,N,Y
+2736409,37363,[203Po],SMILES,1D,N,Y
+2736413,37365,HZEBHPIOVYHPMT-AHCXROLUSA-N,InChIKey,1D,N,Y
+2736414,37365,[205Po],SMILES,1D,N,Y
+2736412,37365,InChI=1S/Po/i1-4,InChI,1D,N,Y
+2736415,37367,InChI=1S/Po/i1-2,InChI,1D,N,Y
+2736416,37367,[207Po],SMILES,1D,N,Y
+2736417,37367,HZEBHPIOVYHPMT-YPZZEJLDSA-N,InChIKey,1D,N,Y
+2736419,37374,""InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1"",InChI,1D,N,Y
+2736418,37374,CCCCCCCCCCC[C@H](O)CC(O)=O,SMILES,1D,N,Y
+2736420,37374,ATRNZOYKSNPPBF-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2736421,37393,O[C@@H](COP(O)(O)=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2736424,37458,OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1,SMILES,1D,N,Y
+2736423,37458,YCNZBVHCFDPEAJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736422,37458,""InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)"",InChI,1D,N,Y
+2736425,37465,""InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m1/s1"",InChI,1D,N,Y
+2736426,37465,O[C@@H]1C=Cc2ccc3ccccc3c2[C@@H]1O,SMILES,1D,N,Y
+2736427,37465,FOTICWSJABVKPW-TZMCWYRMSA-N,InChIKey,1D,N,Y
+2737016,39922,""InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3"",InChI,1D,N,Y
+2737014,39922,Cc1cccnc1,SMILES,1D,N,Y
+2737015,39922,ITQTTZVARXURQS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737032,40009,""InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1"",InChI,1D,N,Y
+2737034,40009,[H][C@@]1(N)CONC1=O,SMILES,1D,N,Y
+2737033,40009,DYDCUQKUCUHJBH-UWTATZPHSA-N,InChIKey,1D,N,Y
+2737359,41135,""InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)"",InChI,1D,N,Y
+2737361,41135,HVLSCZSVTCNAQX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737360,41135,C(=O)(C1=CC=C(C=C1)OC2=CC=CC=C2)NCC=3N=CC=CC3,SMILES,1D,N,Y
+2735677,32423,""InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11+"",InChI,1D,N,Y
+2735675,32423,LQJBNNIYVWPHFW-VAWYXSNFSA-M,InChIKey,1D,N,Y
+2735676,32423,CCCCCCCCCC\C=C\CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2735679,32426,CCCCCCCC\C=C/CCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2735678,32426,BITHHVVYSMSWAG-KTKRTIGZSA-M,InChIKey,1D,N,Y
+2735680,32426,""InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-"",InChI,1D,N,Y
+2735681,32428,KJDZDTDNIULJBE-QXMHVHEDSA-N,InChIKey,1D,N,Y
+2735682,32428,""InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-"",InChI,1D,N,Y
+2735683,32428,CCCCCCCCCC\C=C/CCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2735685,32446,""InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1"",InChI,1D,N,Y
+2735684,32446,[C@](=C(\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12[C@@](C[C@H](CC1(C)C)O)(O2)C)/C)/C)\C)\C)[H])=C3C(C[C@H](O)C[C@@]3(C)O)(C)C,SMILES,1D,N,Y
+2735686,32446,PGYAYSRVSAJXTE-MTYISEJWSA-N,InChIKey,1D,N,Y
+2735688,32486,COLNVLDHVKWLRT-QMMMGPOBSA-M,InChIKey,1D,N,Y
+2735687,32486,""InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1"",InChI,1D,N,Y
+2735689,32486,N[C@@H](Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2735690,32494,""InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1"",InChI,1D,N,Y
+2735691,32494,N[C@H](Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2735692,32494,COLNVLDHVKWLRT-MRVPVSSYSA-M,InChIKey,1D,N,Y
+2735695,32495,[NH3+][C@H](Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2735693,32495,COLNVLDHVKWLRT-MRVPVSSYSA-O,InChIKey,1D,N,Y
+2735694,32495,""InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1"",InChI,1D,N,Y
+2735698,32504,""InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1"",InChI,1D,N,Y
+2735697,32504,NC(Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2735696,32504,COLNVLDHVKWLRT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735701,32507,DHMQDGOQFOQNFH-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2735700,32507,[NH3+]CC(O)=O,SMILES,1D,N,Y
+2735699,32507,""InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1"",InChI,1D,N,Y
+2735703,32508,NCC([O-])=O,SMILES,1D,N,Y
+2735702,32508,DHMQDGOQFOQNFH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735704,32508,""InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1"",InChI,1D,N,Y
+2735707,32510,HNDVDQJCIGZPNO-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2735705,32510,N[C@@H](Cc1c[nH]cn1)C([O-])=O,SMILES,1D,N,Y
+2735706,32510,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2735709,32511,TWRZMXZXJKNOLO-YFKPBYRVSA-L,InChIKey,1D,N,Y
+2735710,32511,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m0/s1"",InChI,1D,N,Y
+2735708,32511,N[C@@H](Cc1c[n-]cn1)C([O-])=O,SMILES,1D,N,Y
+2735711,32513,HNDVDQJCIGZPNO-YFKPBYRVSA-O,InChIKey,1D,N,Y
+2735713,32513,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1"",InChI,1D,N,Y
+2735712,32513,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O,SMILES,1D,N,Y
+2735714,32540,VTJCSBJRQLZNHE-CSMHCCOUSA-N,InChIKey,1D,N,Y
+2735716,32540,[H]C([H])([C@@]([H])(C)O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O,SMILES,1D,N,Y
+2735715,32540,""InChI=1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1"",InChI,1D,N,Y
+2735719,32552,[NH3+]CCCC[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2735717,32552,""InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1"",InChI,1D,N,Y
+2735718,32552,KDXKERNSBIXSRK-YFKPBYRVSA-P,InChIKey,1D,N,Y
+2735720,32557,KDXKERNSBIXSRK-RXMQYKEDSA-O,InChIKey,1D,N,Y
+2736429,37471,""InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14+"",InChI,1D,N,Y
+2736428,37471,O[C@H]1[C@@H](O)c2ccccc2-c2ccccc12,SMILES,1D,N,Y
+2736430,37471,MFXNBQWUTDDOKE-OKILXGFUSA-N,InChIKey,1D,N,Y
+2736433,37472,O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O,SMILES,1D,N,Y
+2736432,37472,FZOALBNXOKAOEW-KBPBESRZSA-N,InChIKey,1D,N,Y
+2736431,37472,""InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1"",InChI,1D,N,Y
+2736435,37479,SOGCSKLTQHBFLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736434,37479,""InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H"",InChI,1D,N,Y
+2736436,37479,Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,SMILES,1D,N,Y
+2736439,37480,HXXFSFRBOHSIMQ-SVZMEOIVSA-N,InChIKey,1D,N,Y
+2736437,37480,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2736438,37480,OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2736440,37486,Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1,SMILES,1D,N,Y
+2736442,37486,""InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H"",InChI,1D,N,Y
+2736441,37486,WNHUAWNEKMITEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736443,37500,""InChI=1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H"",InChI,1D,N,Y
+2736445,37500,Oc1cc2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c(O)c1O,SMILES,1D,N,Y
+2736444,37500,NEIMTOOWBACOHT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736446,37571,DSLZVSRJTYRBFB-GNSDDBTRSA-L,InChIKey,1D,N,Y
+2736448,37571,O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O,SMILES,1D,N,Y
+2736447,37571,""InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4+"",InChI,1D,N,Y
+2736449,37617,GZCGUPFRVQAUEE-DPYQTVNSSA-N,InChIKey,1D,N,Y
+2736451,37617,[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,SMILES,1D,N,Y
+2736450,37617,""InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1"",InChI,1D,N,Y
+2736454,37630,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2736453,37630,OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2736452,37630,WQZGKKKJIJFFOK-MDMQIMBFSA-N,InChIKey,1D,N,Y
+2736459,37655,JPIJQSOTBSSVTP-PWNYCUMCSA-N,InChIKey,1D,N,Y
+2736460,37655,OC[C@@H](O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2736458,37655,""InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1"",InChI,1D,N,Y
+2736462,37660,""InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1"",InChI,1D,N,Y
+2736461,37660,C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C,SMILES,1D,N,Y
+2736463,37660,ZHAHWVAVMXKKOA-NKRFXTRVSA-N,InChIKey,1D,N,Y
+2736464,37681,""InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1"",InChI,1D,N,Y
+2736465,37681,[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,SMILES,1D,N,Y
+2736466,37681,GZCGUPFRVQAUEE-BXKVDMCESA-N,InChIKey,1D,N,Y
+2736467,37686,OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2736468,37686,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1"",InChI,1D,N,Y
+2736469,37686,WQZGKKKJIJFFOK-UKFBFLRUSA-N,InChIKey,1D,N,Y
+2736472,37704,WQZGKKKJIJFFOK-QRXFDPRISA-N,InChIKey,1D,N,Y
+2736470,37704,OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2737395,41254,WMCQWXZMVIETAO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737397,41254,""InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)"",InChI,1D,N,Y
+2737396,41254,CCCc1oc(CCC(O)=O)c(C(O)=O)c1C,SMILES,1D,N,Y
+2737399,41268,LVSQXDHWDCMMRJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737398,41268,""InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3"",InChI,1D,N,Y
+2737400,41268,CC(=O)CCO,SMILES,1D,N,Y
+2737401,41274,""InChI=1S/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)"",InChI,1D,N,Y
+2737402,41274,CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC,SMILES,1D,N,Y
+2737403,41274,UDRBFQQQLONWPG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735721,32557,""InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1"",InChI,1D,N,Y
+2735722,32557,[NH3+]CCCC[C@@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2735723,32574,[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O,SMILES,1D,N,Y
+2735725,32574,WMUYJHSRMOORHK-PRJMDXOYSA-N,InChIKey,1D,N,Y
+2735724,32574,""InChI=1S/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/t6-,7-,8+/m1/s1"",InChI,1D,N,Y
+2735728,32590,CJDPJFRMHVXWPT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735726,32590,InChI=1S/Ba.S/q+2;-2,InChI,1D,N,Y
+2735727,32590,[S--].[Ba++],SMILES,1D,N,Y
+2735729,32605,""InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1"",InChI,1D,N,Y
+2735730,32605,CC[C@H](C)[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2735731,32605,AGPKZVBTJJNPAG-WHFBIAKZSA-O,InChIKey,1D,N,Y
+2735737,32616,""InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2"",InChI,1D,N,Y
+2735735,32616,C1CCCNCC1,SMILES,1D,N,Y
+2735736,32616,ZSIQJIWKELUFRJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735738,32649,UMRVFYHUKNMTTC-RPUYLAQPSA-N,InChIKey,1D,N,Y
+2735740,32649,""InChI=1S/C18H19NO7/c20-13-14(21)16(17(23)24)25-18(15(13)22)26-19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-22H,(H,23,24)/t13-,14-,15+,16-,18-/m0/s1"",InChI,1D,N,Y
+2735739,32649,O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O,SMILES,1D,N,Y
+2735741,32681,""InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2735742,32681,ODKSFYDXXFIFQN-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2735743,32681,N[C@@H](CCCNC(N)=N)C([O-])=O,SMILES,1D,N,Y
+2735744,32717,[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2735746,32717,QIVBCDIJIAJPQS-SECBINFHSA-O,InChIKey,1D,N,Y
+2735745,32717,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m1/s1"",InChI,1D,N,Y
+2735748,32727,QIVBCDIJIAJPQS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735749,32727,NC(Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2735747,32727,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1"",InChI,1D,N,Y
+2735750,32736,BQXFQDOHKMTBDK-REOHCLBHSA-N,InChIKey,1D,N,Y
+2735752,32736,N[C@@H](C[S])C(O)=O,SMILES,1D,N,Y
+2735751,32736,""InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1"",InChI,1D,N,Y
+2735753,32777,N[C@H](Cc1ccc([O])cc1)C(O)=O,SMILES,1D,N,Y
+2735754,32777,BSOLAQMZTBVZLA-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2735755,32777,""InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1"",InChI,1D,N,Y
+2735756,32785,OUYCCCASQSFEME-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2735758,32785,""InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2"",InChI,1D,N,Y
+2735757,32785,NC(Cc1ccc([O-])cc1)C([O-])=O,SMILES,1D,N,Y
+2735761,32797,HWXBTNAVRSUOJR-VKHMYHEASA-N,InChIKey,1D,N,Y
+2735760,32797,O[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2735759,32797,""InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1"",InChI,1D,N,Y
+2735764,32813,VVHOUVWJCQOYGG-REOHCLBHSA-L,InChIKey,1D,N,Y
+2735763,32813,""InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/t2-/m0/s1"",InChI,1D,N,Y
+2735762,32813,NC(=N)N[C@@H](CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2735767,32822,AYFVYJQAPQTCCC-GBXIJSLDSA-O,InChIKey,1D,N,Y
+2735765,32822,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1"",InChI,1D,N,Y
+2735766,32822,C[C@@H](O)[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2736471,37704,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1"",InChI,1D,N,Y
+2736473,37720,RFSUNEUAIZKAJO-ZXXMMSQZSA-N,InChIKey,1D,N,Y
+2736474,37720,OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2736475,37720,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2736478,37740,WQZGKKKJIJFFOK-RUTHBDMASA-N,InChIKey,1D,N,Y
+2736477,37740,OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2736476,37740,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1"",InChI,1D,N,Y
+2736480,37776,KCNIBHSUPLESHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736481,37776,InChI=1S/3Mo.9O/q;;;;;;;;;;;-1,InChI,1D,N,Y
+2736479,37776,[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1,SMILES,1D,N,Y
+2736483,37800,InChI=1S/6ClH.W/h6*1H;/q;;;;;;+5/p-6,InChI,1D,N,Y
+2736482,37800,BNKXHWMTBDINCU-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2736484,37800,Cl[W-](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2736485,37803,InChI=1S/Tl/i1+1,InChI,1D,N,Y
+2736487,37803,[205Tl],SMILES,1D,N,Y
+2736486,37803,BKVIYDNLLOSFOA-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2736489,37820,LLCSWKVOHICRDD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736488,37820,C#CC#C,SMILES,1D,N,Y
+2736490,37820,InChI=1S/C4H2/c1-3-4-2/h1-2H,InChI,1D,N,Y
+2736492,37831,""InChI=1S/C24H21N2P/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-22-15-7-2-8-16-22/h1-20,25H"",InChI,1D,N,Y
+2736493,37831,WRDXCFNVTFJMDS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736491,37831,N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2736494,37870,CCCCCC[C@H](C)O,SMILES,1D,N,Y
+2736495,37870,""InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1"",InChI,1D,N,Y
+2736496,37870,SJWFXCIHNDVPSH-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2736499,37873,CCCCCC[C@H](O)CO,SMILES,1D,N,Y
+2736497,37873,""InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1"",InChI,1D,N,Y
+2736498,37873,AEIJTFQOBWATKX-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2736500,37892,C1\C=C/C\C=C/C=C\1,SMILES,1D,N,Y
+2736501,37892,LHNSMWDERKGLJK-DKPWQKSPSA-N,InChIKey,1D,N,Y
+2736502,37892,""InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-"",InChI,1D,N,Y
+2736503,37941,GKTWGGQPFAXNFI-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2736504,37941,COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl,SMILES,1D,N,Y
+2736505,37941,""InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1"",InChI,1D,N,Y
+2736506,37965,InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H,InChI,1D,N,Y
+2736508,37965,O=c1cccco1,SMILES,1D,N,Y
+2736507,37965,ZPSJGADGUYYRKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736511,37969,InChI=1S/Al/i1-1,InChI,1D,N,Y
+2736510,37969,[26Al],SMILES,1D,N,Y
+2736509,37969,XAGFODPZIPBFFR-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2736514,37975,XUIMIQQOPSSXEZ-IGMARMGPSA-N,InChIKey,1D,N,Y
+2736512,37975,[28Si],SMILES,1D,N,Y
+2736513,37975,InChI=1S/Si/i1+0,InChI,1D,N,Y
+2736516,37976,[30Si],SMILES,1D,N,Y
+2736517,37976,XUIMIQQOPSSXEZ-NJFSPNSNSA-N,InChIKey,1D,N,Y
+2736515,37976,InChI=1S/Si/i1+2,InChI,1D,N,Y
+2736519,37978,XUIMIQQOPSSXEZ-RNFDNDRNSA-N,InChIKey,1D,N,Y
+2736518,37978,[32Si],SMILES,1D,N,Y
+2736520,37978,InChI=1S/Si/i1+4,InChI,1D,N,Y
+2736521,37983,[35S],SMILES,1D,N,Y
+2736523,37983,InChI=1S/S/i1+3,InChI,1D,N,Y
+2736522,37983,NINIDFKCEFEMDL-AKLPVKDBSA-N,InChIKey,1D,N,Y
+2736524,38021,QDVZZZBBPRFPDG-DHJOXOLYSA-N,InChIKey,1D,N,Y
+2736525,38021,[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2736526,38021,""InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1"",InChI,1D,N,Y
+2736527,38028,ZFSLODLOARCGLH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736529,38028,""InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)"",InChI,1D,N,Y
+2736528,38028,Oc1nc(O)nc(O)n1,SMILES,1D,N,Y
+2736532,38030,FBPFZTCFMRRESA-BXKVDMCESA-N,InChIKey,1D,N,Y
+2736530,38030,OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,SMILES,1D,N,Y
+2736531,38030,""InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1"",InChI,1D,N,Y
+2736534,38045,SOVMUUCAZOFIQP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2736535,38045,[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2736533,38045,""InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p-1"",InChI,1D,N,Y
+2736536,38047,WXWLHDCCGVWTDZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2736538,38047,[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2737048,40050,YMARZQAQMVYCKC-OEMFJLHTSA-N,InChIKey,1D,N,Y
+2737049,40050,""InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1"",InChI,1D,N,Y
+2737418,41308,O=C(C1=CC=CC=C1)C1=CC=CC=C1,SMILES,1D,N,Y
+2737416,41308,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,InChI,1D,N,Y
+2737417,41308,RWCCWEUUXYIKHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737434,41362,IZWSFJTYBVKZNK-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2737435,41362,CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O,SMILES,1D,N,Y
+2735768,32846,MTCFGRXMJLQNBG-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2735770,32846,[NH3+]C(CO)C(O)=O,SMILES,1D,N,Y
+2735769,32846,""InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1"",InChI,1D,N,Y
+2735771,32852,CC(C)[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2735772,32852,""InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1"",InChI,1D,N,Y
+2735773,32852,KZSNJWFQEVHDMF-BYPYZUCNSA-O,InChIKey,1D,N,Y
+2735774,32868,OC(=O)[C@H]1CCC[NH2+]1,SMILES,1D,N,Y
+2735776,32868,ONIBWKKTOPOVIA-SCSAIBSYSA-O,InChIKey,1D,N,Y
+2735775,32868,""InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1"",InChI,1D,N,Y
+2735777,32876,[*]N([*])[*],SMILES,1D,N,Y
+2735778,32915,""InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2735779,32915,[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1,SMILES,1D,N,Y
+2735780,32915,YMKDRGPMQRFJGP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735781,32931,CCCCCCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2735783,32931,""InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3"",InChI,1D,N,Y
+2735782,32931,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735784,32968,O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O,SMILES,1D,N,Y
+2735785,32968,""InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2735786,32968,RNBGYGVWRKECFJ-ZXXMMSQZSA-J,InChIKey,1D,N,Y
+2735788,32970,NCCS([O-])(=O)=O,SMILES,1D,N,Y
+2735789,32970,""InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1"",InChI,1D,N,Y
+2735787,32970,XOAAWQZATWQOTB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735790,32971,""InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H"",InChI,1D,N,Y
+2735792,32971,Oc1c(Cl)cc(Cl)c(Cl)c1O,SMILES,1D,N,Y
+2735791,32971,LZHZRJKVYOHNTJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735795,32979,VOXXWSYKYCBWHO-QMMMGPOBSA-M,InChIKey,1D,N,Y
+2735794,32979,O[C@@H](Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2735793,32979,""InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m0/s1"",InChI,1D,N,Y
+2735796,33007,InChI=1S/Cr/q+6,InChI,1D,N,Y
+2735798,33007,JOPOVCBBYLSVDA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735797,33007,[Cr+6],SMILES,1D,N,Y
+2735800,33015,Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O,SMILES,1D,N,Y
+2735801,33015,YRIZYWQGELRKNT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735799,33015,InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11,InChI,1D,N,Y
+2735803,33044,ZLMUYRIFFZDBSE-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2735802,33044,InChI=1S/Cr.6FH/h;6*1H/q+6;;;;;;/p-6,InChI,1D,N,Y
+2735804,33044,F[Cr](F)(F)(F)(F)F,SMILES,1D,N,Y
+2735806,33056,""InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2"",InChI,1D,N,Y
+2735807,33056,QPRAQLAXVQPPKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735805,33056,C1C=CC2=CC=CC2=C1,SMILES,1D,N,Y
+2735808,33062,InChI=1S/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H,InChI,1D,N,Y
+2735810,33062,KNNXFYIMEYKHBZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735809,33062,C1=Cc2c3C=CC=c3ccc2=C1,SMILES,1D,N,Y
+2735813,33066,Nc1cc2ccccc2[nH]1,SMILES,1D,N,Y
+2735811,33066,""InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2"",InChI,1D,N,Y
+2735812,33066,IHWDSEPNZDYMNF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735815,33081,c1cc2C=Cc3cccc(c1)c23,SMILES,1D,N,Y
+2735814,33081,InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H,InChI,1D,N,Y
+2735816,33081,HXGDTGSAIMULJN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735818,33090,GBROPGWFBFCKAG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735817,33090,InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H,InChI,1D,N,Y
+2735819,33090,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12,SMILES,1D,N,Y
+2735820,33094,""InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2735821,33094,QCHPKSFMDHPSNR-VKHMYHEASA-N,InChIKey,1D,N,Y
+2735822,33094,[C@@H](C)(C(=O)O)CN,SMILES,1D,N,Y
+2735824,33098,PLAZTCDQAHEYBI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735823,33098,Cc1ccccc1[N+]([O-])=O,SMILES,1D,N,Y
+2735825,33098,""InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3"",InChI,1D,N,Y
+2735826,33113,""InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1"",InChI,1D,N,Y
+2735828,33113,OS(=O)(=O)SSS([O-])(=O)=O,SMILES,1D,N,Y
+2735827,33113,HPQYKCJIWQFJMS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2735829,33122,DEBWMFKKSSSTGC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735830,33122,InChI=1S/B2H2S2/c1-3-2-4-1/h1-2H,InChI,1D,N,Y
+2735831,33122,B1SBS1,SMILES,1D,N,Y
+2735832,33127,SEJJCMKIFGUACV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735834,33127,""InChI=1S/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1"",InChI,1D,N,Y
+2735833,33127,Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1,SMILES,1D,N,Y
+2735835,33132,""InChI=1S/C4H9As/c1-2-4-5-3-1/h5H,1-4H2"",InChI,1D,N,Y
+2735836,33132,TZQRFYAPJLTTSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2735837,33132,C1CC[AsH]C1,SMILES,1D,N,Y
+2735838,33160,c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc56)cc4cc3cc2c1,SMILES,1D,N,Y
+2735840,33160,WTFQBTLMPISHTA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736537,38047,""InChI=1S/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)/p-1"",InChI,1D,N,Y
+2736539,38053,DKZXTOPFCDDGGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736541,38053,InChI=1S/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H,InChI,1D,N,Y
+2736540,38053,c1nc2ncnc3ncnc(n1)n23,SMILES,1D,N,Y
+2736542,38054,""InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)"",InChI,1D,N,Y
+2736544,38054,Oc1nc2nc(O)nc3nc(O)nc(n1)n23,SMILES,1D,N,Y
+2736543,38054,PBKYCCOBOHDCIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736546,38072,""InChI=1S/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)"",InChI,1D,N,Y
+2736547,38072,FWJLFUVWQAXWLE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736545,38072,COCCCNc1nc(NCCCOC)nc(OC)n1,SMILES,1D,N,Y
+2736549,38105,""InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1"",InChI,1D,N,Y
+2736548,38105,PVAMXWLZJKTXFW-VQMOFDJESA-N,InChIKey,1D,N,Y
+2736550,38105,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2736553,38139,QPUHWUSUBHNZCG-ZJUUUORDSA-N,InChIKey,1D,N,Y
+2736551,38139,""InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m1/s1"",InChI,1D,N,Y
+2736552,38139,O[C@@H]1C=Cc2ccccc2[C@@H]1O,SMILES,1D,N,Y
+2736554,38145,VWKKDGVKAXUQEB-AOOOYVTPSA-N,InChIKey,1D,N,Y
+2736555,38145,""InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10+"",InChI,1D,N,Y
+2736556,38145,[H][C@@]12C=CC=C[C@]1([H])C=CC=C2,SMILES,1D,N,Y
+2736559,38148,""InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1"",InChI,1D,N,Y
+2736558,38148,JNTNUSUPTSNMNJ-NNNAONFXSA-N,InChIKey,1D,N,Y
+2736557,38148,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O,SMILES,1D,N,Y
+2736561,38153,OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2736562,38153,QUKMQOBHQMWLLR-IWSPIJDZSA-N,InChIKey,1D,N,Y
+2736560,38153,""InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m1/s1"",InChI,1D,N,Y
+2736565,38158,QPIOQLJXMZWNFJ-PQFOHKHZSA-N,InChIKey,1D,N,Y
+2736563,38158,""InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1"",InChI,1D,N,Y
+2736564,38158,O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2736567,38160,""InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1"",InChI,1D,N,Y
+2736566,38160,PSBHIGYNXQIUQY-YUMQZZPRSA-N,InChIKey,1D,N,Y
+2736568,38160,OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O,SMILES,1D,N,Y
+2736570,38190,""InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1"",InChI,1D,N,Y
+2736571,38190,Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2736569,38190,STRZQWQNZQMHQR-UAKXSSHOSA-N,InChIKey,1D,N,Y
+2736572,38213,Cl.CN(C)CCN(Cc1cccs1)c1ccccn1,SMILES,1D,N,Y
+2736573,38213,BONORRGKLJBGRV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2736574,38213,""InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H"",InChI,1D,N,Y
+2736578,38240,AWQLNKJBXASXDU-IPJQOSJUSA-N,InChIKey,1D,N,Y
+2736576,38240,[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H],SMILES,1D,N,Y
+2736577,38240,""InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1"",InChI,1D,N,Y
+2736580,38276,HWEKVSRZLQDNFL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737047,40050,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2737059,40070,VXIXUWQIVKSKSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737060,40070,Oc1cc(=O)oc2ccccc12,SMILES,1D,N,Y
+2737061,40070,""InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H"",InChI,1D,N,Y
+2737069,40083,C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO,SMILES,1D,N,Y
+2737068,40083,YDMIPBHQKFOFQW-NSYGIPOTSA-N,InChIKey,1D,N,Y
+2737070,40083,""InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1"",InChI,1D,N,Y
+2738156,16224,O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2738155,16224,""InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1"",InChI,1D,N,Y
+2738154,16224,AEMOLEFTQBMNLQ-BYHBOUFCSA-N,InChIKey,1D,N,Y
+2738039,43515,WYICGPHECJFCBA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738038,43515,InChI=1S/2O.U/q;;+2,InChI,1D,N,Y
+2738037,43515,O=[U++]=O,SMILES,1D,N,Y
+2737892,43074,C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2737891,43074,CABVTRNMFUVUDM-VRHQGPGLSA-I,InChIKey,1D,N,Y
+2737890,43074,""InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1"",InChI,1D,N,Y
+2737897,43081,OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1,SMILES,1D,N,Y
+2737898,43081,DKQZZKSBRCTCQU-QFIPXVFZSA-N,InChIKey,1D,N,Y
+2737896,43081,""InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1"",InChI,1D,N,Y
+2738175,59241,VSIAYRYJKYLITD-JNHSWAMUSA-N,InChIKey,1D,N,Y
+2738176,59241,""InChI=1S/C22H40N2O13/c1-9-14(24-20(32)12(28)6-8-26)16(30)18(21(34-4)35-9)37-22-17(33-3)15(29)13(10(2)36-22)23-19(31)11(27)5-7-25/h9-18,21-22,25-30H,5-8H2,1-4H3,(H,23,31)(H,24,32)/t9-,10-,11+,12+,13-,14-,15+,16+,17+,18+,21+,22-/m1/s1"",InChI,1D,N,Y
+2738177,59241,O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)O[C@H]2O[C@@H]([C@H]([C@@H]([C@@H]2OC)O)NC([C@H](CCO)O)=O)C)O)NC([C@H](CCO)O)=O)C,SMILES,1D,N,Y
+2737807,42725,""InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)"",InChI,1D,N,Y
+2737808,42725,Cn1c(N)nc2c1ccc1ncccc21,SMILES,1D,N,Y
+2737806,42725,ARZWATDYIYAUTA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737910,27407,""InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2737908,27407,C(Nc1ncnc2nc[nH]c12)c1ccco1,SMILES,1D,N,Y
+2737909,27407,QANMHLXAZMSUEX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737931,43179,RTBMLCLTYAPKIF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737929,43179,CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1,SMILES,1D,N,Y
+2737930,43179,""InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)"",InChI,1D,N,Y
+2737934,43186,""InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m1/s1"",InChI,1D,N,Y
+2737933,43186,LDCYZAJDBXYCGN-SECBINFHSA-N,InChIKey,1D,N,Y
+2737932,43186,N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O,SMILES,1D,N,Y
+2737953,43261,KXUHSQYYJYAXGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737954,43261,CC(C)Cc1ccccc1,SMILES,1D,N,Y
+2737955,43261,""InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3"",InChI,1D,N,Y
+2737961,43278,O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1,SMILES,1D,N,Y
+2737959,43278,OBWILOKKNDYPLX-HBMCJLEFSA-N,InChIKey,1D,N,Y
+2737960,43278,""InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1"",InChI,1D,N,Y
+2737969,43299,""InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)"",InChI,1D,N,Y
+2738266,44296,CC[N+](CC)(CC)CC,SMILES,1D,N,Y
+2738267,44296,""InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1"",InChI,1D,N,Y
+2738265,44296,CBXCPBUEXACCNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738273,44305,""InChI=1S/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3"",InChI,1D,N,Y
+2738271,44305,NLSQENXHYZSNFE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738272,44305,CCC(N)CCC=1C=CC=CC1,SMILES,1D,N,Y
+2737818,42758,""InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1"",InChI,1D,N,Y
+2737819,42758,GZCGUPFRVQAUEE-SLPGGIOYSA-N,InChIKey,1D,N,Y
+2737820,42758,[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2737968,43299,Cc1c(CCCO)[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2737970,43299,OIEJBPVNLZZLGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738088,43661,KPDQZGKJTJRBGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738089,43661,Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C,SMILES,1D,N,Y
+2738090,43661,""InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)"",InChI,1D,N,Y
+2738181,43955,""InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1"",InChI,1D,N,Y
+2738182,43955,[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2,SMILES,1D,N,Y
+2738183,43955,WKSPNQYEWZEMMI-FEFZDOOUSA-N,InChIKey,1D,N,Y
+2738191,43978,YLJLTSVBCXYTQK-VKHMYHEASA-N,InChIKey,1D,N,Y
+2738190,43978,""InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1"",InChI,1D,N,Y
+2738192,43978,N[C@@H](CCSC(F)(F)F)C(O)=O,SMILES,1D,N,Y
+2738209,44061,GYCBVEGTLQBIBF-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2738208,44061,C[C@H](N)c1nc(C)c(O)n1CC(O)=O,SMILES,1D,N,Y
+2738210,44061,""InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1"",InChI,1D,N,Y
+2738108,43722,CC(C)CCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2738107,43722,""InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)"",InChI,1D,N,Y
+2738106,43722,YYVJAABUJYRQJO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738122,43745,""InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)"",InChI,1D,N,Y
+2738123,43745,YAAWASYJIRZXSZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738121,43745,C=1(N=CC=C(N1)N)N,SMILES,1D,N,Y
+2738242,44236,IDBZKGQRLBFUFQ-VPHRTNKSSA-N,InChIKey,1D,N,Y
+2738241,44236,NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2738243,44236,""InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1"",InChI,1D,N,Y
+2737847,42905,OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2737846,42905,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2737845,42905,WQZGKKKJIJFFOK-SXUWKVJYSA-N,InChIKey,1D,N,Y
+2738004,43445,YONHOSLUBQJXPR-KCQAQPDRSA-N,InChIKey,1D,N,Y
+2738006,43445,""InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1"",InChI,1D,N,Y
+2738005,43445,C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C,SMILES,1D,N,Y
+2737783,34768,InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,InChI,1D,N,Y
+2737864,42965,""InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1"",InChI,1D,N,Y
+2737865,42965,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2737863,42965,DSRCOSQOBBICFU-PGDSXFBCSA-N,InChIKey,1D,N,Y
+2738010,43460,ACGBFWCBVIXTPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738011,43460,COC1CCC(CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1,SMILES,1D,N,Y
+2738012,43460,""InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)"",InChI,1D,N,Y
+2738016,43467,Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2738017,43467,""InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1"",InChI,1D,N,Y
+2738018,43467,KBIDJCVAURJXFG-PVEDRDFWSA-N,InChIKey,1D,N,Y
+2738142,43832,""InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m1/s1"",InChI,1D,N,Y
+2738144,43832,AEMOLEFTQBMNLQ-ORELYVPDSA-N,InChIKey,1D,N,Y
+2738143,43832,O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2737784,34768,HYBBIBNJHNGZAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737782,34768,O=Cc1ccco1,SMILES,1D,N,Y
+2737876,43056,HYHSBSXUHZOYLX-WDSKDSINSA-L,InChIKey,1D,N,Y
+2737875,43056,""InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-2/t5-,6-/m0/s1"",InChI,1D,N,Y
+2737877,43056,N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2737879,43060,HDMHBHNRWDNNCD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2737878,43060,Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2737880,43060,""InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)"",InChI,1D,N,Y
+2738716,45825,CCCC[N+](CCCC)(CCCC)CCCC,SMILES,1D,N,Y
+2738715,45825,DZLFLBLQUQXARW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738717,45825,""InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1"",InChI,1D,N,Y
+2739512,49547,[Cs+],SMILES,1D,N,Y
+2739513,49547,InChI=1S/Cs/q+1,InChI,1D,N,Y
+2739514,49547,NCMHKCKGHRPLCM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739520,49558,N[Zn]N,SMILES,1D,N,Y
+2739518,49558,InChI=1S/2H2N.Zn/h2*1H2;/q2*-1;+2,InChI,1D,N,Y
+2739519,49558,PQJFBJISJZGASZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739523,49575,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12,SMILES,1D,N,Y
+2739522,49575,""InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3"",InChI,1D,N,Y
+2739521,49575,AAOVKJBEBIDNHE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739535,49631,[Ga],SMILES,1D,N,Y
+2739533,49631,InChI=1S/Ga,InChI,1D,N,Y
+2739534,49631,GYHNNYVSQQEPJS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739536,49648,[Ho],SMILES,1D,N,Y
+2739538,49648,KJZYNXUDTRRSPN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738377,44608,INZZWAGIWIYXKO-NNTKUHMYSA-N,InChIKey,1D,N,Y
+2738378,44608,""InChI=1S/C30H38N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,16,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H2,32,44)(H,45,46)(H,47,48)(H2,31,34,35)/t16-,18+,19+,22+,23+,24+,25+,29+,30+/m0/s1"",InChI,1D,N,Y
+2738376,44608,CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2738383,44618,N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO,SMILES,1D,N,Y
+2738384,44618,IZFXLIWWJCODDL-WDSKDSINSA-N,InChIKey,1D,N,Y
+2738382,44618,""InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1"",InChI,1D,N,Y
+2738391,44642,FHMMECZNEPGJSJ-ZOQUXTDFSA-N,InChIKey,1D,N,Y
+2738393,44642,""InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1"",InChI,1D,N,Y
+2738392,44642,CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2738395,44667,""InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1"",InChI,1D,N,Y
+2738396,44667,AHLPHDHHMVZTML-BYPYZUCNSA-P,InChIKey,1D,N,Y
+2738394,44667,[NH3+]CCC[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2738400,44692,""InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)"",InChI,1D,N,Y
+2738401,44692,ONC(=O)CP(O)(O)=O,SMILES,1D,N,Y
+2738402,44692,LDKRAXXVBWHMRH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738409,44747,OC(=O)Cc1cc(O)ccc1O,SMILES,1D,N,Y
+2738410,44747,""InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)"",InChI,1D,N,Y
+2738411,44747,IGMNYECMUMZDDF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738414,44752,FHHGCKHKTAJLOM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738413,44752,COCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2738755,45979,""InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)"",InChI,1D,N,Y
+2738756,45979,WJCNZQLZVWNLKY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738754,45979,c1nc(cs1)-c1nc2ccccc2[nH]1,SMILES,1D,N,Y
+2738767,46050,HOWGUJZVBDQJKV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738766,46050,CCCCCCCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2738768,46050,""InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3"",InChI,1D,N,Y
+2738770,46053,SPSSULHKWOKEEL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738771,46053,""InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3"",InChI,1D,N,Y
+2738769,46053,Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2738773,46077,""InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)"",InChI,1D,N,Y
+2738772,46077,c1nnc[nH]1,SMILES,1D,N,Y
+2738774,46077,NSPMIYGKQJPBQR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739537,49648,InChI=1S/Ho,InChI,1D,N,Y
+2738412,44752,""InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3"",InChI,1D,N,Y
+2738426,44777,BRJCLSQFZSHLRL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738425,44777,OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12,SMILES,1D,N,Y
+2738424,44777,""InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)"",InChI,1D,N,Y
+2738431,44788,""InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)"",InChI,1D,N,Y
+2738432,44788,OC(=O)CCC(=O)c1ccccc1C(O)=O,SMILES,1D,N,Y
+2738430,44788,YIVWQNVQRXFZJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738791,46151,CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2738790,46151,QLLZAVDYYAQESE-AATRIKPKSA-N,InChIKey,1D,N,Y
+2738792,46151,""InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+"",InChI,1D,N,Y
+2738799,46195,""InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)"",InChI,1D,N,Y
+2739565,49701,CZMAIROVPAYCMU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739563,49701,InChI=1S/La/q+3,InChI,1D,N,Y
+2739564,49701,[La+3],SMILES,1D,N,Y
+2739582,49739,InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3,InChI,1D,N,Y
+2738448,44841,""InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)"",InChI,1D,N,Y
+2738449,44841,CQQNNQTXUGLUEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738450,44841,Nc1nc2NCC(CO)=Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2739172,47764,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2739171,47764,LVNGJLRDBYCPGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739173,47764,""InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)"",InChI,1D,N,Y
+2739175,47769,LVNGJLRDBYCPGB-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2739176,47769,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2739174,47769,""InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1"",InChI,1D,N,Y
+2739179,47799,""InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1"",InChI,1D,N,Y
+2739177,47799,WFZKUWGUJVKMHC-UKBUZQLGSA-N,InChIKey,1D,N,Y
+2739178,47799,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O,SMILES,1D,N,Y
+2739180,47803,GDIBDBUYVICGLY-VVFBGWIOSA-N,InChIKey,1D,N,Y
+2739182,47803,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO,SMILES,1D,N,Y
+2739181,47803,""InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1"",InChI,1D,N,Y
+2739185,47819,FQWRAVYMZULPNK-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2739183,47819,C(N)(=NO)NCCC[C@H](N)C(=O)O,SMILES,1D,N,Y
+2739184,47819,""InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1"",InChI,1D,N,Y
+2739743,50658,""InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1"",InChI,1D,N,Y
+2739744,50658,AVKUERGKIZMTKX-NJBDSQKTSA-M,InChIKey,1D,N,Y
+2739746,50692,""InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1"",InChI,1D,N,Y
+2739747,50692,[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C,SMILES,1D,N,Y
+2739748,50692,VKHAHZOOUSRJNA-GCNJZUOMSA-N,InChIKey,1D,N,Y
+2739751,50701,OKKDZUZMZMLOGY-VURMDHGXSA-N,InChIKey,1D,N,Y
+2739749,50701,C(CCCCCSC)=NO,SMILES,1D,N,Y
+2739750,50701,""InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6-"",InChI,1D,N,Y
+2739754,50708,""InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2739752,50708,SFSJZXMDTNDWIX-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2739753,50708,CSCCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2739756,50743,UWFYSQMTEOIJJG-FDTZYFLXSA-N,InChIKey,1D,N,Y
+2739755,50743,""InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1"",InChI,1D,N,Y
+2739757,50743,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H],SMILES,1D,N,Y
+2739758,50749,[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O,SMILES,1D,N,Y
+2739760,50749,""InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1"",InChI,1D,N,Y
+2739759,50749,LWQQLNNNIPYSNX-UROSTWAQSA-N,InChIKey,1D,N,Y
+2739763,50758,CSCCCCC(NO)C(O)=O,SMILES,1D,N,Y
+2739761,50758,UCJWADAPVIQJLU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739762,50758,""InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)"",InChI,1D,N,Y
+2739765,50777,[H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H],SMILES,1D,N,Y
+2739766,50777,GCKFUYQCUCGESZ-BPIQYHPVSA-N,InChIKey,1D,N,Y
+2739764,50777,""InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1"",InChI,1D,N,Y
+2739769,50865,FZCHYNWYXKICIO-FZNHGJLXSA-N,InChIKey,1D,N,Y
+2739767,50865,""InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1"",InChI,1D,N,Y
+2739768,50865,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO,SMILES,1D,N,Y
+2739770,50915,C1(=NC=NC2=C1C(=NN2C3CCCC3)C=4C=NC=5NC=CC5C4)N,SMILES,1D,N,Y
+2739771,50915,""InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)"",InChI,1D,N,Y
+2739772,50915,NVRXTLZYXZNATH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739775,50923,HPITTXOWHLWIEK-IWGUZYHVSA-N,InChIKey,1D,N,Y
+2739774,50923,""InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1"",InChI,1D,N,Y
+2739773,50923,O[C@H](CC(O)=O)[C@H](O)[C@@H](O)C=O,SMILES,1D,N,Y
+2739776,50937,[K+].C#C[B-](C#C)(C#C)C#C,SMILES,1D,N,Y
+2739777,50937,""InChI=1S/C8H4B.K/c1-5-9(6-2,7-3)8-4;/h1-4H;/q-1;+1"",InChI,1D,N,Y
+2739778,50937,PESUPMNSZGLKJA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739780,50952,Nc1cc(ccc1O)[As]1[As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1,SMILES,1D,N,Y
+2739781,50952,ONVRGHLGSHUFDY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739779,50952,""InChI=1S/C18H18As3N3O3/c22-13-7-10(1-4-16(13)25)19-20(11-2-5-17(26)14(23)8-11)21(19)12-3-6-18(27)15(24)9-12/h1-9,25-27H,22-24H2"",InChI,1D,N,Y
+2739782,50958,ZCZNGRXPMRPERV-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2739784,50958,[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1,SMILES,1D,N,Y
+2739783,50958,""InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2/p+2"",InChI,1D,N,Y
+2739786,50983,YFPCEHYQOZTBND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739785,50983,COB(OC)C#C,SMILES,1D,N,Y
+2739787,50983,""InChI=1S/C4H7BO2/c1-4-5(6-2)7-3/h1H,2-3H3"",InChI,1D,N,Y
+2739788,50985,YOQDYZUWIQVZSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739789,50985,InChI=1S/BH4.Na/h1H4;/q-1;+1,InChI,1D,N,Y
+2739791,51024,CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1,SMILES,1D,N,Y
+2739792,51024,MJFJKKXQDNNUJF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739790,51024,""InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3"",InChI,1D,N,Y
+2739793,51077,CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2739794,51077,""InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1"",InChI,1D,N,Y
+2739795,51077,NKQRPULMZRZDJA-IPORWCFUSA-N,InChIKey,1D,N,Y
+2739796,51099,[H][N+](C)(CC#C)C(C)Cc1ccccc1,SMILES,1D,N,Y
+2738801,46195,RZVAJINKPMORJF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738800,46195,CC(=O)Nc1ccc(O)cc1,SMILES,1D,N,Y
+2738809,46234,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,SMILES,1D,N,Y
+2738808,46234,SOECUQMRSRVZQQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738810,46234,""InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3"",InChI,1D,N,Y
+2738816,46272,[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1,SMILES,1D,N,Y
+2738814,46272,ACTPEXQBEHJTBO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738815,46272,InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;,InChI,1D,N,Y
+2739188,47850,CTJCNGICLXYWOR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739186,47850,""InChI=1S/C4H5P/c1-2-4-5-3-1/h1-3H,4H2"",InChI,1D,N,Y
+2739187,47850,C1C=CC=P1,SMILES,1D,N,Y
+2739191,47856,[H]C(=O)CC(C)CCC=C(C)C,SMILES,1D,N,Y
+2739190,47856,""InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3"",InChI,1D,N,Y
+2739189,47856,NEHNMFOYXAPHSD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739192,47870,CSCC(O)=O,SMILES,1D,N,Y
+2739194,47870,HGTBAIVLETUVCG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739193,47870,""InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)"",InChI,1D,N,Y
+2739195,47926,KKSDGJDHHZEWEP-PLNGDYQASA-N,InChIKey,1D,N,Y
+2739196,47926,OC(=O)\C=C/c1cccc(O)c1,SMILES,1D,N,Y
+2739197,47926,""InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-"",InChI,1D,N,Y
+2739198,47927,[H]C(=Cc1cccc(O)c1)C([O-])=O,SMILES,1D,N,Y
+2739200,47927,KKSDGJDHHZEWEP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2739199,47927,""InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1"",InChI,1D,N,Y
+2739201,47941,""InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2"",InChI,1D,N,Y
+2739203,47941,[H]C(=C([H])C(=O)CC(=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2739202,47941,AZCFLHZUFANAOR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2739204,47954,""InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1"",InChI,1D,N,Y
+2739206,47954,AEMOLEFTQBMNLQ-DTEWXJGMSA-N,InChIKey,1D,N,Y
+2739205,47954,O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2739207,48000,O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O,SMILES,1D,N,Y
+2739209,48000,JHLXDWGVSYMXPL-XVFCMESISA-N,InChIKey,1D,N,Y
+2739208,48000,""InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2739210,48002,[*]C([*])=C=O,SMILES,1D,N,Y
+2739211,48052,OC(=O)C1CC=CC(=N1)C(O)=O,SMILES,1D,N,Y
+2739583,49739,GJOMWUHGUQLOAC-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2739581,49739,F[Mg-](F)F,SMILES,1D,N,Y
+2739597,49809,CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O,SMILES,1D,N,Y
+2739598,49809,RDBKPLOYRMCFIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739596,49809,""InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3"",InChI,1D,N,Y
+2739603,49836,[Pt+4],SMILES,1D,N,Y
+2739602,49836,InChI=1S/Pt/q+4,InChI,1D,N,Y
+2739604,49836,NDBYXKQCPYUOMI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739612,49862,BPEVHDGLPIIAGH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739613,49862,[Ru+3],SMILES,1D,N,Y
+2739611,49862,InChI=1S/Ru/q+3,InChI,1D,N,Y
+2739615,49867,FAWGZAFXDJGWBB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739614,49867,[Sb+3],SMILES,1D,N,Y
+2739616,49867,InChI=1S/Sb/q+3,InChI,1D,N,Y
+2739617,49870,[H]O[Sb](O[H])O[H],SMILES,1D,N,Y
+2739619,49870,SZOADBKOANDULT-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2739618,49870,InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3/p-3,InChI,1D,N,Y
+2738478,44934,DMDPGPKXQDIQQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738480,44934,""InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3"",InChI,1D,N,Y
+2738479,44934,COCCOCCOCCOCCOCCOC,SMILES,1D,N,Y
+2738500,45006,[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(OC[C@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)(=O)O)O)OP(=O)(O)O)OP(O)(=O)O)O,SMILES,1D,N,Y
+2738501,45006,XLNCEHRXXWQMPK-WTGOVRMQSA-N,InChIKey,1D,N,Y
+2738499,45006,""InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22-,23+,24+,25+/m0/s1"",InChI,1D,N,Y
+2739213,48052,UWOCFOFVIBZJGH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739212,48052,""InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2739216,48060,CC(=O)C#C,SMILES,1D,N,Y
+2739215,48060,""InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3"",InChI,1D,N,Y
+2739214,48060,XRGPFNGLRSIPSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739219,48062,HYVSZVZMTYIHKF-HNQUOIGGSA-N,InChIKey,1D,N,Y
+2739218,48062,OC(=O)CC\C=C\C(=O)C(O)=O,SMILES,1D,N,Y
+2739217,48062,""InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+"",InChI,1D,N,Y
+2739222,48113,[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2739221,48113,UATJOMSPNYCXIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739220,48113,InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,InChI,1D,N,Y
+2739224,48141,KPUWHANPEXNPJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739225,48141,InChI=1S/H6OSi2/c2-1-3/h2-3H3,InChI,1D,N,Y
+2739223,48141,[H][Si]([H])([H])O[Si]([H])([H])[H],SMILES,1D,N,Y
+2739227,48151,""InChI=1S/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3"",InChI,1D,N,Y
+2739228,48151,ZQTYRTSKQFQYPQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739226,48151,[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H],SMILES,1D,N,Y
+2739231,48203,[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O,SMILES,1D,N,Y
+2739229,48203,""InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1"",InChI,1D,N,Y
+2739230,48203,PNNNRSAQSRJVSB-DPYQTVNSSA-N,InChIKey,1D,N,Y
+2739233,48233,O1O[Ca]1,SMILES,1D,N,Y
+2739234,48233,InChI=1S/Ca.O2/c;1-2/q+2;-2,InChI,1D,N,Y
+2739232,48233,LHJQIRIGXXHNLA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739235,48269,CC(C)=C[C@@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O,SMILES,1D,N,Y
+2739237,48269,""InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14-/m0/s1"",InChI,1D,N,Y
+2739236,48269,VZMAHZAQMKNJIG-KBPBESRZSA-N,InChIKey,1D,N,Y
+2739240,48272,VLGWYKOEXANHJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739239,48272,CSO,SMILES,1D,N,Y
+2739238,48272,""InChI=1S/CH4OS/c1-3-2/h2H,1H3"",InChI,1D,N,Y
+2739243,48292,WKZLNEWVIAGNAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739242,48292,NCCc1c[nH]c2ccc(cc12)C(N)=O,SMILES,1D,N,Y
+2739241,48292,""InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)"",InChI,1D,N,Y
+2739244,48294,""InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3"",InChI,1D,N,Y
+2739245,48294,CNCCc1c[nH]c2ccc(O)cc12,SMILES,1D,N,Y
+2739246,48294,ASUSBMNYRHGZIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739249,48295,LYPCGXKCQDYTFV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739248,48295,CC(N)Cc1c[nH]c2ccc(O)cc12,SMILES,1D,N,Y
+2739247,48295,""InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3"",InChI,1D,N,Y
+2739251,48296,DCERVXIINVUMKU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739250,48296,[H][N+]1(CCO)CCCC1.[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2739252,48296,""InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2"",InChI,1D,N,Y
+2739253,48307,OC[C@@H](O)C(O)(CO)CO,SMILES,1D,N,Y
+2739255,48307,""InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1"",InChI,1D,N,Y
+2739254,48307,SDXWEZQDLHNYFR-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2739256,48321,CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1,SMILES,1D,N,Y
+2739258,48321,""InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-13,19H,6-11H2,1-5H3/t12?,13-,18-/m0/s1"",InChI,1D,N,Y
+2739257,48321,MNHPIPXJWPEIDB-UAGUUWOPSA-N,InChIKey,1D,N,Y
+2739259,48323,FGNGZCVKAOROFW-PYCCJBKGSA-N,InChIKey,1D,N,Y
+2739261,48323,""InChI=1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3/t13-,14?,17-/m0/s1"",InChI,1D,N,Y
+2739684,50125,CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1,SMILES,1D,N,Y
+2739686,50125,YASAKCUCGLMORW-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2739689,50131,""InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2739688,50131,XAUDJQYHKZQPEU-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2739687,50131,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,SMILES,1D,N,Y
+2739690,50169,""InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2739692,50169,AURFZBICLPNKBZ-SYBPFIFISA-N,InChIKey,1D,N,Y
+2739691,50169,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2,SMILES,1D,N,Y
+2739695,50290,CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4C)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(C)c4C)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC,SMILES,1D,N,Y
+2739694,50290,ZXLRAQSZKDFWSI-QDQPLYFISA-N,InChIKey,1D,N,Y
+2738509,45017,C=1(C=CC=CC1)CCCN,SMILES,1D,N,Y
+2738508,45017,""InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2"",InChI,1D,N,Y
+2738510,45017,LYUQWQRTDLVQGA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738838,46345,Fc1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2738840,46345,""InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)"",InChI,1D,N,Y
+2738839,46345,GHASVSINZRGABV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738853,46409,JXIADNYSXBZKBU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738854,46409,[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O,SMILES,1D,N,Y
+2738855,46409,InChI=1S/13O.4V/q;;;;;;;6*-1;;;;,InChI,1D,N,Y
+2738856,46415,NGEWQZIDQIYUNV-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2739260,48323,CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3,SMILES,1D,N,Y
+2739264,48324,CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13,SMILES,1D,N,Y
+2739263,48324,DJQHGOGCJXFILM-UOQGFUMSSA-N,InChIKey,1D,N,Y
+2739262,48324,""InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1"",InChI,1D,N,Y
+2739265,48391,Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12,SMILES,1D,N,Y
+2739267,48391,""InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1"",InChI,1D,N,Y
+2739266,48391,QANQWUQOEJZMLL-PKLMIRHRSA-N,InChIKey,1D,N,Y
+2739270,48392,C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12,SMILES,1D,N,Y
+2739269,48392,CWUNPFVHATZKFE-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2739268,48392,""InChI=1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1"",InChI,1D,N,Y
+2739272,48411,[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C,SMILES,1D,N,Y
+2739271,48411,HVCJIYXUPZKLBY-ULVLTVHJSA-N,InChIKey,1D,N,Y
+2739273,48411,""InChI=1S/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1"",InChI,1D,N,Y
+2739276,48427,XTPIFIMCFHNJOH-VKHMYHEASA-N,InChIKey,1D,N,Y
+2739274,48427,""InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1"",InChI,1D,N,Y
+2739275,48427,[H]C(=N)N[C@@H](CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2739278,48429,MQUUQXIFCBBFDP-VKHMYHEASA-N,InChIKey,1D,N,Y
+2739277,48429,""InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1"",InChI,1D,N,Y
+2739279,48429,[H]C(=O)N[C@@H](CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2739281,48487,DPEYNMHJQVRWIH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739282,48487,C(Oc1ccc2nc(Oc3ccccc3)ccc2c1)c1ccccc1,SMILES,1D,N,Y
+2739280,48487,""InChI=1S/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2"",InChI,1D,N,Y
+2739285,48489,""InChI=1S/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H"",InChI,1D,N,Y
+2739284,48489,Oc1ccc2nc(Cl)ccc2c1,SMILES,1D,N,Y
+2739283,48489,XANCOYIVTNZKOE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739288,48556,Cl.CC(c1c[nH]cn1)c1cccc(C)c1C,SMILES,1D,N,Y
+2739286,48556,""InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H"",InChI,1D,N,Y
+2739287,48556,VPNGEIHDPSLNMU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739292,48641,COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O,SMILES,1D,N,Y
+2739797,51099,MEZLKOACVSPNER-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2739798,51099,""InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1"",InChI,1D,N,Y
+2739800,51104,PITMCSLKSXHPOA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739801,51104,""InChI=1S/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)"",InChI,1D,N,Y
+2739799,51104,OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12,SMILES,1D,N,Y
+2739802,51157,[H+].[H+].O[C@@H]([C@H](O)C([O-])=O)C([O-])=O.Brc1c(NC2=NCCN2)ccc2nccnc12,SMILES,1D,N,Y
+2739804,51157,QZHBYNSSDLTCRG-WUUYCOTASA-N,InChIKey,1D,N,Y
+2739803,51157,""InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1"",InChI,1D,N,Y
+2739805,51196,""InChI=1S/C7H12O/c1-5-6(2)8-7(5,3)4/h1-4H3"",InChI,1D,N,Y
+2739806,51196,ZDZUJEFODBVQAU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739807,51196,CC1=C(C)C(C)(C)O1,SMILES,1D,N,Y
+2739808,51221,XPVVGUHKLPZAEN-DAJBKUBHSA-N,InChIKey,1D,N,Y
+2739809,51221,""InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;"",InChI,1D,N,Y
+2738857,46415,O=C(O)[C@H](O)C(C)C,SMILES,1D,N,Y
+2738858,46415,""InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1"",InChI,1D,N,Y
+2738863,46442,[O-][V]([O-])([O-])=O,SMILES,1D,N,Y
+2738862,46442,LSGOVYNHVSXFFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738864,46442,InChI=1S/4O.V/q;3*-1;,InChI,1D,N,Y
+2739291,48641,""InChI=1S/C10H10N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3"",InChI,1D,N,Y
+2739290,48641,NGTSNDUVTGWBIZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739294,48661,""InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H"",InChI,1D,N,Y
+2739295,48661,LBUNNMJLXWQQBY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739293,48661,OB(O)c1ccc(F)cc1,SMILES,1D,N,Y
+2739296,48665,""InChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3"",InChI,1D,N,Y
+2739297,48665,FPNCIWGMSIVXLX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739298,48665,CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F,SMILES,1D,N,Y
+2739301,48678,OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2739299,48678,LKDRXBCSQODPBY-JGWLITMVSA-N,InChIKey,1D,N,Y
+2739300,48678,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2739303,48681,""InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)"",InChI,1D,N,Y
+2739304,48681,[H]C(=Cc1cccc(O)c1O)C(O)=O,SMILES,1D,N,Y
+2739302,48681,SIUKXCMDYPYCLH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739306,48695,""InChI=1S/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3"",InChI,1D,N,Y
+2739307,48695,MJKUGGUMXIPHOW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739305,48695,CC1=CCC(C(=C)C=C)C1(C)C,SMILES,1D,N,Y
+2739310,48714,""InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2739308,48714,JZKUXZQOULZTIJ-GZQVFMGISA-N,InChIKey,1D,N,Y
+2739309,48714,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C,SMILES,1D,N,Y
+2739311,48717,CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2739630,49936,InChI=1S/U,InChI,1D,N,Y
+2739631,49936,JFALSRSLKYAFGM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739629,49936,[U],SMILES,1D,N,Y
+2739634,49962,[Y+3],SMILES,1D,N,Y
+2739633,49962,InChI=1S/Y/q+3,InChI,1D,N,Y
+2739632,49962,GRTBAGCGDOYUBE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739639,49988,CRBLVWQHDVTIJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739638,49988,[Kr+],SMILES,1D,N,Y
+2739640,49988,InChI=1S/Kr/q+1,InChI,1D,N,Y
+2739643,49993,InChI=1S/Ne,InChI,1D,N,Y
+2739641,49993,GKAOGPIIYCISHV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739642,49993,[Ne],SMILES,1D,N,Y
+2739646,50001,ZVYVZYPXPBDALA-UHFFFAOYSA-A,InChIKey,1D,N,Y
+2739644,50001,[Xe][Au++]([Xe])([Xe])[Xe].F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F,SMILES,1D,N,Y
+2739645,50001,InChI=1S/Au.20FH.2F.4Sb.4Xe/h;20*1H;;;;;;;;;;/q+2;;;;;;;;;;;;;;;;;;;;;2*+1;4*+4;;;;/p-20,InChI,1D,N,Y
+2739649,50004,""InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+"",InChI,1D,N,Y
+2739647,50004,O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2739648,50004,ARCJQKUWGAZPFX-OKILXGFUSA-N,InChIKey,1D,N,Y
+2739652,50008,O1[C@@H]([C@H]1c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2739651,50008,""InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1"",InChI,1D,N,Y
+2739650,50008,ARCJQKUWGAZPFX-ZIAGYGMSSA-N,InChIKey,1D,N,Y
+2739653,50012,CNGYZEMWVAWWOB-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2739655,50012,[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O,SMILES,1D,N,Y
+2739654,50012,""InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2"",InChI,1D,N,Y
+2739656,50023,""InChI=1S/C6H8AsNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2"",InChI,1D,N,Y
+2739657,50023,Nc1cccc(c1)[As](O)O,SMILES,1D,N,Y
+2739658,50023,KACQPIDTGIOEQD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739659,50027,CC(C)C12CC1C(=C)CC2,SMILES,1D,N,Y
+2739660,50027,NDVASEGYNIMXJL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739661,50027,""InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3"",InChI,1D,N,Y
+2739663,50029,[H][C@]12C[C@]1(CCC2=C)C(C)C,SMILES,1D,N,Y
+2739662,50029,""InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1"",InChI,1D,N,Y
+2739664,50029,NDVASEGYNIMXJL-NXEZZACHSA-N,InChIKey,1D,N,Y
+2739666,50067,[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C,SMILES,1D,N,Y
+2739667,50067,""InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1"",InChI,1D,N,Y
+2739665,50067,VCOVNILQQQZROK-PIKOESSRSA-N,InChIKey,1D,N,Y
+2739668,50074,c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67,SMILES,1D,N,Y
+2739669,50074,InChI=1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H,InChI,1D,N,Y
+2739670,50074,BIGSSBUECAXJBO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739671,50086,[*-4],SMILES,1D,N,Y
+2739673,50098,NNCCO,SMILES,1D,N,Y
+2739674,50098,""InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2"",InChI,1D,N,Y
+2739672,50098,GBHCABUWWQUMAJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739675,50099,""InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)"",InChI,1D,N,Y
+2739676,50099,Cc1cc(Cl)ccc1OCC(O)=O,SMILES,1D,N,Y
+2739677,50099,WHKUVVPPKQRRBV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739679,50108,""InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2739678,50108,BMSROUVLRAQRBY-JLIFGLSWSA-N,InChIKey,1D,N,Y
+2738547,45133,IUGYQRQAERSCNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738549,45133,CC(C)(C)C(O)=O,SMILES,1D,N,Y
+2738548,45133,""InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)"",InChI,1D,N,Y
+2738558,45165,CYIDZMCFTVVTJO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738557,45165,OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O,SMILES,1D,N,Y
+2738556,45165,""InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)"",InChI,1D,N,Y
+2739313,48717,""InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-"",InChI,1D,N,Y
+2739312,48717,BIWLELKAFXRPDE-LMARSQGMSA-N,InChIKey,1D,N,Y
+2739314,48723,""InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1"",InChI,1D,N,Y
+2739315,48723,[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1,SMILES,1D,N,Y
+2739316,48723,MXYUKLILVYORSK-HBMCJLEFSA-N,InChIKey,1D,N,Y
+2739317,48796,S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61,SMILES,1D,N,Y
+2739318,48796,InChI=1S/7Fe.Mo.9S,InChI,1D,N,Y
+2739319,48796,UZRXIPMKRKMLQF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739322,48842,InChI=1S/C2H6O3Se/c1-4-6(3)5-2/h1-2H3,InChI,1D,N,Y
+2739321,48842,CO[Se](=O)OC,SMILES,1D,N,Y
+2739320,48842,NTEFHFJOCXLHIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739324,48843,[Na+].[Na+].[O-][Se]([O-])=O,SMILES,1D,N,Y
+2739325,48843,BVTBRVFYZUCAKH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2739323,48843,""InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2"",InChI,1D,N,Y
+2739326,48862,OINNEUNVOZHBOX-GJCDQOAASA-N,InChIKey,1D,N,Y
+2739327,48862,""InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+"",InChI,1D,N,Y
+2739328,48862,CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2739331,48863,CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C,SMILES,1D,N,Y
+2739330,48863,""InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-"",InChI,1D,N,Y
+2739329,48863,XAVVMXGLKJSJDU-LMTOHHGKSA-N,InChIKey,1D,N,Y
+2739333,48991,""InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)"",InChI,1D,N,Y
+2739334,48991,Cn1cnc2[nH]c(=O)[nH]c(=O)c12,SMILES,1D,N,Y
+2739332,48991,PFWLFWPASULGAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739337,49007,""InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1"",InChI,1D,N,Y
+2739335,49007,N[C@H](CCCNC(N)=O)C(O)=O,SMILES,1D,N,Y
+2739336,49007,RHGKLRLOHDJJDR-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2739338,49009,KWQSYZVAOWYCNP-SVRRBLITSA-N,InChIKey,1D,N,Y
+2739340,49009,""InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1"",InChI,1D,N,Y
+2739339,49009,CC1=C[C@@H](O)[C@@](O)(C=C1)C(O)=O,SMILES,1D,N,Y
+2739341,49032,OC(=O)[C@@H](N)CC[S@](=O)C,SMILES,1D,N,Y
+2739342,49032,QEFRNWWLZKMPFJ-ZXPFJRLXSA-N,InChIKey,1D,N,Y
+2739343,49032,""InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1"",InChI,1D,N,Y
+2739345,49042,OCCC[N+]([O-])=O,SMILES,1D,N,Y
+2739346,49042,""InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2"",InChI,1D,N,Y
+2739344,49042,YISPKQZWSIMXMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739693,50290,""InChI=1S/C70H107N7O16/c1-13-55-56(14-2)64-48-66-58(18-16-24-93-70(79)77(21-27-86-39-43-90-35-31-82-11)22-28-87-40-44-91-36-32-83-12)54(8)62(72-66)46-60-50(4)52(6)68(75-60)67-51(5)49(3)59(74-67)45-61-53(7)57(65(71-61)47-63(55)73-64)17-15-23-92-69(78)76(19-25-84-37-41-88-33-29-80-9)20-26-85-38-42-89-34-30-81-10/h45-48,73-75H,13-44H2,1-12H3/b59-45-,60-46-,61-45-,62-46-,63-47-,64-48-,65-47-,66-48-,68-67-"",InChI,1D,N,Y
+2739697,50316,InChI=1S/BrH2/h1H2/q+1,InChI,1D,N,Y
+2739698,50316,[H][Br+][H],SMILES,1D,N,Y
+2739696,50316,IWNNBBVLEFUBNE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739699,50317,[H][I+][H],SMILES,1D,N,Y
+2739701,50317,MGFYSGNNHQQTJW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739700,50317,InChI=1S/H2I/h1H2/q+1,InChI,1D,N,Y
+2739703,50350,""InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1"",InChI,1D,N,Y
+2739702,50350,MEZLKOACVSPNER-GFCCVEGCSA-O,InChIKey,1D,N,Y
+2739704,50350,[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1,SMILES,1D,N,Y
+2739706,50365,InChI=1S/H2S3/c1-3-2/h1-2H,InChI,1D,N,Y
+2739707,50365,KBMBVTRWEAAZEY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739705,50365,[H]SSS[H],SMILES,1D,N,Y
+2739709,50422,[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO,SMILES,1D,N,Y
+2739708,50422,""InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2739710,50422,JNMALBXXJSWZQY-BBBUMGABSA-N,InChIKey,1D,N,Y
+2739711,50481,RWNHLTKFBKYDOJ-JEERONPWSA-N,InChIKey,1D,N,Y
+2739713,50481,""InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1"",InChI,1D,N,Y
+2739712,50481,[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O,SMILES,1D,N,Y
+2739715,50498,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1"",InChI,1D,N,Y
+2739716,50498,UWHZIFQPPBDJPM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2739714,50498,[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2739718,50519,""InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)"",InChI,1D,N,Y
+2739717,50519,AGGIJOLULBJGTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739719,50519,OC(=O)CS(O)(=O)=O,SMILES,1D,N,Y
+2739722,50571,""InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2739721,50571,CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2739720,50571,LGOGWHDPDVAUNY-LFZQUHGESA-N,InChIKey,1D,N,Y
+2739724,50586,BTCAEOLDEYPGGE-LPWCLQGBSA-N,InChIKey,1D,N,Y
+2739723,50586,""InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1"",InChI,1D,N,Y
+2739725,50602,OQIIYZQTTMKFAU-ZNLOQLQNSA-N,InChIKey,1D,N,Y
+2739727,50602,""InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1"",InChI,1D,N,Y
+2739726,50602,C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/N=C(/C=C1\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O,SMILES,1D,N,Y
+2739729,50624,""InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1"",InChI,1D,N,Y
+2739728,50624,CC[C@@H](C)CO,SMILES,1D,N,Y
+2739730,50624,QPRQEDXDYOZYLA-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2739733,50625,QPRQEDXDYOZYLA-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2739732,50625,CC[C@H](C)CO,SMILES,1D,N,Y
+2739731,50625,""InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1"",InChI,1D,N,Y
+2739736,50638,ULALSFRIGPMWRS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739735,50638,InChI=1S/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H,InChI,1D,N,Y
+2739734,50638,[O-][N+](=O)c1cc([N+]([O-])=O)c2ccccc2c1,SMILES,1D,N,Y
+2739739,50640,ZUTCJXFCHHDFJS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739737,50640,InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H,InChI,1D,N,Y
+2739738,50640,[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O,SMILES,1D,N,Y
+2739741,50644,[O-][N+](=O)c1cc2ccccc2cc1[N+]([O-])=O,SMILES,1D,N,Y
+2739742,50644,InChI=1S/C10H6N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,InChI,1D,N,Y
+2739740,50644,IBKNJPIEUANCFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739745,50658,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2738571,45212,XPPKVPWEQAFLFU-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2738572,45212,OP([O-])(=O)OP(O)([O-])=O,SMILES,1D,N,Y
+2738573,45212,""InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2"",InChI,1D,N,Y
+2738575,45213,""InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2"",InChI,1D,N,Y
+2738576,45213,C1=CC(=CN=C1)CO,SMILES,1D,N,Y
+2738574,45213,MVQVNTPHUGQQHK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739352,49073,O=C1CCO1,SMILES,1D,N,Y
+2739351,49073,InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,InChI,1D,N,Y
+2739350,49073,VEZXCJBBBCKRPI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739355,49097,QCHPKSFMDHPSNR-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2739354,49097,C[C@H](CN)C([O-])=O,SMILES,1D,N,Y
+2739353,49097,""InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2739358,49099,CC(C(O)=O)(C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2739356,49099,XIWBCMGFBNMOMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739357,49099,""InChI=1S/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2739361,49102,NC(=O)CC([O-])=O,SMILES,1D,N,Y
+2739360,49102,""InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1"",InChI,1D,N,Y
+2739359,49102,CGJMROBVSBIBKP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2739364,49107,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,SMILES,1D,N,Y
+2739363,49107,JZRWCGZRTZMZEH-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2739362,49107,""InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1"",InChI,1D,N,Y
+2739365,49143,OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2739366,49143,ZCXUVYAZINUVJD-DVKNGEFBSA-N,InChIKey,1D,N,Y
+2739367,49143,""InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2739369,49152,OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2739368,49152,ZCXUVYAZINUVJD-AIECOIEWSA-N,InChIKey,1D,N,Y
+2739370,49152,""InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2739373,49154,CC1=CCCC1(C)C,SMILES,1D,N,Y
+2739371,49154,OHIIGLSGZTXTBM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739372,49154,""InChI=1S/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3"",InChI,1D,N,Y
+2739374,49162,C[C@@H](O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C,SMILES,1D,N,Y
+2739375,49162,""InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1"",InChI,1D,N,Y
+2739376,49162,KPQMCAKZRXOZLB-ZWXQHPBJSA-N,InChIKey,1D,N,Y
+2739377,49198,XQQYFEOTBHJJDK-GRRSETRSSA-N,InChIKey,1D,N,Y
+2739379,49198,""InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1"",InChI,1D,N,Y
+2739378,49198,COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2739381,49206,""InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3"",InChI,1D,N,Y
+2739382,49206,CC(C)C1=CC2C(C)CCC2C(C)=CC1,SMILES,1D,N,Y
+2739380,49206,RCMUGHFHXFHKNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739383,49208,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1"",InChI,1D,N,Y
+2739385,49208,LCOSCMLXPAQCLQ-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2739384,49208,[H][C@]12C=C(C)CCC1=C(C)CCCC2(C)C,SMILES,1D,N,Y
+2739386,49221,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m1/s1"",InChI,1D,N,Y
+2739387,49221,[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C,SMILES,1D,N,Y
+2739388,49221,ZJSIKVDEOWWVEH-KGLIPLIRSA-N,InChIKey,1D,N,Y
+2739389,49234,""InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m1/s1"",InChI,1D,N,Y
+2739390,49234,[H][C@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C,SMILES,1D,N,Y
+2739391,49234,ALUIZDJKPCNAGJ-HUUCEWRRSA-N,InChIKey,1D,N,Y
+2739393,49255,""InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)"",InChI,1D,N,Y
+2739392,49255,IWENLYKHSZCPRD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739394,49255,NCCCCCC(=O)NCCCCCC(O)=O,SMILES,1D,N,Y
+2739395,49270,DJVAMCYXFUWMLS-QUPGBHKMSA-N,InChIKey,1D,N,Y
+2739397,49270,""InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2739396,49270,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2739399,49277,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2739810,51221,c1ccc(cc1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41,SMILES,1D,N,Y
+2739811,51226,C\C=C\C=C\C=C\C(=O)\C=C(O)\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O,SMILES,1D,N,Y
+2739813,51226,""InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/m0/s1"",InChI,1D,N,Y
+2739812,51226,JKMBMIMLVFMXRW-LYYFRFARSA-N,InChIKey,1D,N,Y
+2739816,51241,TVPJGGZLZLUPOB-SPIKMXEPSA-N,InChIKey,1D,N,Y
+2739814,51241,OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1,SMILES,1D,N,Y
+2739815,51241,""InChI=1S/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-"",InChI,1D,N,Y
+2739819,51252,C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc(Cc6cccc(Cc7cccc1c7)c6)c5)c4)c3)c2,SMILES,1D,N,Y
+2739817,51252,MMYYTPYDNCIFJU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739818,51252,""InChI=1S/C42H36/c1-7-31-19-32(8-1)26-34-10-3-12-36(21-34)28-38-14-5-16-40(23-38)30-42-18-6-17-41(24-42)29-39-15-4-13-37(22-39)27-35-11-2-9-33(20-35)25-31/h1-24H,25-30H2"",InChI,1D,N,Y
+2739821,51258,""InChI=1S/C2H5N3/c1-2-4-5-3-1/h1-2H2,(H,3,4)"",InChI,1D,N,Y
+2739820,51258,GBLQGXFTPLQBTA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739822,51258,C1CN=NN1,SMILES,1D,N,Y
+2739824,51310,VEDWXCWBMDQNCV-SCFUHWHPSA-N,InChIKey,1D,N,Y
+2739825,51310,""InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1"",InChI,1D,N,Y
+2739823,51310,O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2739828,51409,CCc1c2Cc3oc(Cc4oc(Cc5oc(Cc6oc(Cc(o2)c1CC)c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC,SMILES,1D,N,Y
+2739827,51409,""InChI=1S/C45H60O5/c1-11-26-27(12-2)37-22-39-30(15-5)31(16-6)41(48-39)24-43-34(19-9)35(20-10)45(50-43)25-44-33(18-8)32(17-7)42(49-44)23-40-29(14-4)28(13-3)38(47-40)21-36(26)46-37/h11-25H2,1-10H3"",InChI,1D,N,Y
+2739826,51409,FFZNHBLUOGSJBK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739829,51470,NHKJPPKXDNZFBJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739831,51470,[Li]c1ccccc1,SMILES,1D,N,Y
+2739830,51470,InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;,InChI,1D,N,Y
+2739833,51473,WRQSAQPASDQAJV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739832,51473,InChI=1S/C3H3.Li/c1-3-2;/h1H3;,InChI,1D,N,Y
+2739834,51473,[Li]C#CC,SMILES,1D,N,Y
+2739837,51491,PTIUZRZHZRYCJE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739835,51491,""InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3"",InChI,1D,N,Y
+2739836,51491,COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1,SMILES,1D,N,Y
+2739838,51498,""InChI=1S/4C18H13N2O2S.2Cl.2Ir/c4*1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;;;;/h4*3-8,10H,1-2H3;;;;"",InChI,1D,N,Y
+2739840,51498,MNNAFUWIZGHYNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739839,51498,CN(C)c1ccc2c3c(C4=[N](c5ccccc5S4)[Ir]3345[Cl][Ir]678([Cl]3)c3c(C9=[N]6c6ccccc6S9)c(=O)oc6cc(ccc36)N(C)C)c(=O)oc2c1.CN(C)c1ccc2c4c(C3=[N]5c4ccccc4S3)c(=O)oc2c1.CN(C)c1ccc2c7c(C3=[N]8c4ccccc4S3)c(=O)oc2c1,SMILES,1D,N,Y
+2739842,51503,UASAEBJBLIDILG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739843,51503,C[Zn]1234C5C1C2C3C45,SMILES,1D,N,Y
+2739841,51503,InChI=1S/C5H5.CH3.Zn/c1-2-4-5-3-1;;/h1-5H;1H3;,InChI,1D,N,Y
+2739846,51553,Br[Mo--](Br)(Br)(Br)(=O)=O,SMILES,1D,N,Y
+2739844,51553,InChI=1S/4BrH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4,InChI,1D,N,Y
+2739845,51553,ISPUZIPTLWOWFU-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2739847,51587,c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1,SMILES,1D,N,Y
+2739849,51587,""InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)"",InChI,1D,N,Y
+2739848,51587,PMJMHCXAGMRGBZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739850,51617,""InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)"",InChI,1D,N,Y
+2738610,45448,Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2738611,45448,""InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1"",InChI,1D,N,Y
+2738612,45448,IPMOTTQXPAXTMS-CKVFBBIQSA-N,InChIKey,1D,N,Y
+2738931,46623,[1H]O*,SMILES,1D,N,Y
+2738932,46630,JDMFXJULNGEPOI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738933,46630,""InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2"",InChI,1D,N,Y
+2738934,46630,Nc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2738935,46641,N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O,SMILES,1D,N,Y
+2738937,46641,UFYKDFXCZBTLOO-SQOUGZDYSA-N,InChIKey,1D,N,Y
+2738936,46641,""InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4+,5-/m1/s1"",InChI,1D,N,Y
+2738938,46642,UFYKDFXCZBTLOO-SQOUGZDYSA-M,InChIKey,1D,N,Y
+2738939,46642,N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O,SMILES,1D,N,Y
+2738940,46642,""InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1"",InChI,1D,N,Y
+2738941,46660,[H]C(=O)C(=O)CO,SMILES,1D,N,Y
+2738942,46660,JLPAWRLRMTZCSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738943,46660,""InChI=1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2"",InChI,1D,N,Y
+2738946,46697,CCCCCCCCCC\C=C\CCCCCC,SMILES,1D,N,Y
+2738944,46697,""InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+"",InChI,1D,N,Y
+2738945,46697,VBDYOHYDAONYJK-FYWRMAATSA-N,InChIKey,1D,N,Y
+2738947,46702,""InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1"",InChI,1D,N,Y
+2738948,46702,JLPUXFOGCDVKGO-TUAOUCFPSA-N,InChIKey,1D,N,Y
+2738949,46702,C[C@H]1CCC[C@@]2(C)CCCC[C@]12O,SMILES,1D,N,Y
+2738950,46711,*[H],SMILES,1D,N,Y
+2738951,46712,*[1H],SMILES,1D,N,Y
+2738954,46744,""InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H"",InChI,1D,N,Y
+2738952,46744,OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,SMILES,1D,N,Y
+2738953,46744,GSABQSGIWIDCHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738957,46753,FSOCDJTVKIHJDC-OWOJBTEDSA-N,InChIKey,1D,N,Y
+2738955,46753,[H]\C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2738956,46753,""InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+"",InChI,1D,N,Y
+2738959,46757,JKMHFZQWWAIEOD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2738960,46757,OCCN1CCN(CC1)CCS([O-])(=O)=O,SMILES,1D,N,Y
+2738958,46757,""InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1"",InChI,1D,N,Y
+2738961,46791,VHWYCFISAQVCCP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738962,46791,COCO,SMILES,1D,N,Y
+2738963,46791,""InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3"",InChI,1D,N,Y
+2738964,46795,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2738966,46795,""InChI=1S/C54H110O28/c55-1-3-57-5-7-59-9-11-61-13-15-63-17-19-65-21-23-67-25-27-69-29-31-71-33-35-73-37-39-75-41-43-77-45-47-79-49-51-81-53-54-82-52-50-80-48-46-78-44-42-76-40-38-74-36-34-72-32-30-70-28-26-68-24-22-66-20-18-64-16-14-62-12-10-60-8-6-58-4-2-56/h55-56H,1-54H2"",InChI,1D,N,Y
+2738965,46795,ROBWXMBKZRGUGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738967,46796,C=1(C(=C(C(=C(C1F)F)F)F)F)C(=O)O,SMILES,1D,N,Y
+2738969,46796,""InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)"",InChI,1D,N,Y
+2738968,46796,YZERDTREOUSUHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738971,46814,LEHOTFFKMJEONL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738970,46814,Oc1nc(O)c2nc(O)[nH]c2n1,SMILES,1D,N,Y
+2738972,46814,""InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)"",InChI,1D,N,Y
+2738975,46816,""InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3"",InChI,1D,N,Y
+2738974,46816,FVEMXQCEJGGXJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738973,46816,COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O,SMILES,1D,N,Y
+2739398,49277,""InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,8-9,16,18-21H,4-5,7,10-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2739400,49277,GEVCCQBVZLDDJV-HGZXIFPPSA-N,InChIKey,1D,N,Y
+2739401,49300,""InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7-"",InChI,1D,N,Y
+2739402,49300,FNXUOGPQAOCFKU-RYKBTYGJSA-N,InChIKey,1D,N,Y
+2739403,49300,C\C1=C\CCC(=C)\C=C\C(C)(C)CCC1,SMILES,1D,N,Y
+2739404,49329,InChI=1S/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2,InChI,1D,N,Y
+2739405,49329,C1CCN(CC1)N1CCCCC1,SMILES,1D,N,Y
+2739406,49329,QFDISQIDKZUABE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739410,49348,VQSRKJZICBNQJG-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2739412,49348,N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O,SMILES,1D,N,Y
+2739411,49348,""InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)/t8-/m0/s1"",InChI,1D,N,Y
+2739680,50108,[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO,SMILES,1D,N,Y
+2739681,50111,[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2739683,50111,""InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1"",InChI,1D,N,Y
+2739682,50111,YTGXPYMXYISPEB-SIQRDODDSA-N,InChIKey,1D,N,Y
+2739685,50125,""InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1"",InChI,1D,N,Y
+2738976,46823,""InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)"",InChI,1D,N,Y
+2738977,46823,LEHOTFFKMJEONL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738978,46823,Oc1nc2nc(O)[nH]c(O)c2n1,SMILES,1D,N,Y
+2738979,46833,GJAWHXHKYYXBSV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2738981,46833,OC(=O)c1ncccc1C([O-])=O,SMILES,1D,N,Y
+2738980,46833,""InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2738982,46871,LVPMIMZXDYBCDF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2738983,46871,""InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2"",InChI,1D,N,Y
+2738984,46871,[O-]C(=O)c1ccc(nc1)C([O-])=O,SMILES,1D,N,Y
+2738987,46886,FATAVLOOLIRUNA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738986,46886,[H][C]([H])C([H])=O,SMILES,1D,N,Y
+2738985,46886,""InChI=1S/C2H3O/c1-2-3/h2H,1H2"",InChI,1D,N,Y
+2738990,46888,""InChI=1S/H4O2Si/c1-3-2/h1-2H,3H2"",InChI,1D,N,Y
+2738988,46888,[H][Si]([H])(O)O,SMILES,1D,N,Y
+2738989,46888,KCIKCCHXZMLVDE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738993,46889,""InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1"",InChI,1D,N,Y
+2738991,46889,CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2738992,46889,LJUIOEFZFQRWJG-KKIBDXJDSA-N,InChIKey,1D,N,Y
+2738994,46902,RJECHNNFRHZQKU-WYIFMRBMSA-N,InChIKey,1D,N,Y
+2738995,46902,""InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1"",InChI,1D,N,Y
+2738996,46902,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C\CCCCCCCC)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2738999,46941,C1CCOCC1,SMILES,1D,N,Y
+2738997,46941,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,InChI,1D,N,Y
+2738998,46941,DHXVGJBLRPWPCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739001,46962,CCCCCCCCCCCCC\C=C/[C@@H](O)[C@@H](N)CO,SMILES,1D,N,Y
+2739000,46962,""InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m0/s1"",InChI,1D,N,Y
+2739002,46962,WWUZIQQURGPMPG-QOQDJSECSA-N,InChIKey,1D,N,Y
+2739003,46966,KBUNOSOGGAARKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739005,46966,""InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3"",InChI,1D,N,Y
+2739004,46966,CCCCCCCCCCCCCCCC(=O)C(N)CO,SMILES,1D,N,Y
+2739006,46995,O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2739007,46995,SRBFZHDQGSBBOR-MBMOQRBOSA-N,InChIKey,1D,N,Y
+2739008,46995,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1"",InChI,1D,N,Y
+2739011,47000,HMFHBZSHGGEWLO-OWMBCFKOSA-N,InChIKey,1D,N,Y
+2739009,47000,""InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1"",InChI,1D,N,Y
+2739010,47000,OC[C@@H]1OC(O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2739014,47005,OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2739012,47005,HMFHBZSHGGEWLO-FCAWWPLPSA-N,InChIKey,1D,N,Y
+2739013,47005,""InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1"",InChI,1D,N,Y
+2739430,49414,[Mo+4],SMILES,1D,N,Y
+2739429,49414,ZIKKVZAYJJZBGE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739428,49414,InChI=1S/Mo/q+4,InChI,1D,N,Y
+2738304,44400,CC(=[NH2+])C([O-])=O,SMILES,1D,N,Y
+2738305,44400,""InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)"",InChI,1D,N,Y
+2738306,44400,DUAWRLXHCUAWMK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2738310,44454,N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O,SMILES,1D,N,Y
+2738311,44454,""InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1"",InChI,1D,N,Y
+2738312,44454,FBTSQILOGYXGMD-LURJTMIESA-N,InChIKey,1D,N,Y
+2738332,44480,XVVZSEXTAACTPS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2738333,44480,OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2738331,44480,""InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1"",InChI,1D,N,Y
+2739058,47214,JVBPQHSRTHJMLM-WTHMTOCBSA-N,InChIKey,1D,N,Y
+2739059,47214,""InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1"",InChI,1D,N,Y
+2739057,47214,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(C)O,SMILES,1D,N,Y
+2739469,49464,InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3,InChI,1D,N,Y
+2739468,49464,F[Al](F)F,SMILES,1D,N,Y
+2739467,49464,KLZUFWVZNOTSEM-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2739471,49470,InChI=1S/Al/q+3,InChI,1D,N,Y
+2739470,49470,[Al+3],SMILES,1D,N,Y
+2739472,49470,REDXJYDRNCIFBQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739477,49490,CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1,SMILES,1D,N,Y
+2739478,49490,""InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1"",InChI,1D,N,Y
+2739476,49490,DTDZLJHKVNTQGZ-GOSISDBHSA-N,InChIKey,1D,N,Y
+2738347,44514,FYCWLJLGIAUCCL-DMTCNVIQSA-N,InChIKey,1D,N,Y
+2738346,44514,CO[C@H](C)[C@H](N)C(O)=O,SMILES,1D,N,Y
+2738348,44514,""InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1"",InChI,1D,N,Y
+2738686,45698,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2738685,45698,""InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1"",InChI,1D,N,Y
+2738687,45698,CPCJBZABTUOGNM-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2738688,45707,""InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+"",InChI,1D,N,Y
+2738689,45707,COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2738690,45707,IUUXWKRRZDDNQG-JLKFYMEISA-N,InChIKey,1D,N,Y
+2738691,45725,[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+],SMILES,1D,N,Y
+2738692,45725,""InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4"",InChI,1D,N,Y
+2738693,45725,PFNFFQXMRSDOHW-UHFFFAOYSA-R,InChIKey,1D,N,Y
+2739086,47397,DKILHSLDAKXHHE-ASQNABRVSA-N,InChIKey,1D,N,Y
+2739085,47397,""InChI=1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-"",InChI,1D,N,Y
+2739084,47397,[H][C@]12C(=O)N(C)C(=O)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl,SMILES,1D,N,Y
+2739091,47411,NPMYUMBHPJGBFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739092,47411,InChI=1S/2Fe.O,InChI,1D,N,Y
+2739090,47411,[Fe]O[Fe],SMILES,1D,N,Y
+2740263,53685,""InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)"",InChI,1D,N,Y
+2740264,53685,AULKDLUOQCUNOK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740267,53721,YPUOCYKJOLQYQS-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2740268,53721,""InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9-"",InChI,1D,N,Y
+2740266,53721,CCCCCCCC\C=C/CCCCCCCC(=O)Nc1ccccc1,SMILES,1D,N,Y
+2740270,53745,O=c1cn[nH]c(=O)[nH]1,SMILES,1D,N,Y
+2740271,53745,""InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)"",InChI,1D,N,Y
+2740269,53745,SSPYSWLZOPCOLO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740272,53788,""InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1"",InChI,1D,N,Y
+2740274,53788,ROBVIMPUHSLWNV-CYBMUJFWSA-N,InChIKey,1D,N,Y
+2740273,53788,CC[C@@]1(CCC(=O)NC1=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2739896,51863,""InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1"",InChI,1D,N,Y
+2739898,51874,CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C,SMILES,1D,N,Y
+2739900,51874,""InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3"",InChI,1D,N,Y
+2739899,51874,JPIYZTWMUGTEHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739902,51886,BJDJEJIINKBPHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739901,51886,""InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)"",InChI,1D,N,Y
+2739903,51886,Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F,SMILES,1D,N,Y
+2739906,51895,[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC,SMILES,1D,N,Y
+2739904,51895,VZBILKJHDPEENF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2739905,51895,""InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2739909,51902,[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC,SMILES,1D,N,Y
+2739907,51902,""InChI=1S/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2739908,51902,UZLDSPSTABQEQP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740056,52585,N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2740057,52587,NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2740058,52588,NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2740059,52589,C[N+](C)(C)CCOP(O)(=O)OCC(CO)O[*],SMILES,1D,N,Y
+2740060,52600,[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O)[C@H]([C@@H](CO)O2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(O)(=O)=O)NC(=O)C)O)[C@@H]([C@H]1O)O)CO,SMILES,1D,N,Y
+2740061,52602,[C@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])(O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])C(O)=O)[C@H]([C@H](O[C@@H]9[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]9O)O)CO)O[C@@H]5CO)O)O[C@H](CO)[C@@H]4O)NC(C)=O)CO)O)C(O)=O,SMILES,1D,N,Y
+2740170,52975,""InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1"",InChI,1D,N,Y
+2740171,52975,GGUUXBBWTGIIGE-KESUDTCVSA-N,InChIKey,1D,N,Y
+2740173,52988,""InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1"",InChI,1D,N,Y
+2740172,52988,WQRPYKCGVLWFGH-FVJVODJNSA-N,InChIKey,1D,N,Y
+2740280,53798,KPWFDZXSCIFGNO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740279,53798,OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2740278,53798,""InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)"",InChI,1D,N,Y
+2740281,55327,""InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1"",InChI,1D,N,Y
+2740283,55327,YERBBVNYIKLXDM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740282,55327,CC=[N+]([O-])[O-],SMILES,1D,N,Y
+2740285,55328,""InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)"",InChI,1D,N,Y
+2740284,55328,UGAGPNKCDRTDHP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740286,55328,C(CCCCCCCCCCO)CCCCC(O)=O,SMILES,1D,N,Y
+2740287,55334,FNFHDAUGLIPVPU-XQKZCQIMSA-O,InChIKey,1D,N,Y
+2740289,55334,""InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1"",InChI,1D,N,Y
+2740288,55334,O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740290,55359,CC(C)(C)NC(=O)[C@H]1CNCCN1,SMILES,1D,N,Y
+2740292,55359,""InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1"",InChI,1D,N,Y
+2740291,55359,OEZDMLLCIUSINT-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2740295,55381,CC(=O)CC(C)(C)O,SMILES,1D,N,Y
+2740294,55381,""InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3"",InChI,1D,N,Y
+2739915,51922,C\C(CO)=C/C=C/CC=O,SMILES,1D,N,Y
+2739914,51922,""InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+"",InChI,1D,N,Y
+2739913,51922,ARBHCEGTLUXZRX-YNRRLODASA-N,InChIKey,1D,N,Y
+2739917,51932,""InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1"",InChI,1D,N,Y
+2739916,51932,CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC,SMILES,1D,N,Y
+2739918,51932,CZPLANDPABRVHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739924,51936,BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34,SMILES,1D,N,Y
+2739922,51936,""InChI=1S/C16H16BrNO2/c17-9-11-8-14(19)20-16-12-4-2-6-18-5-1-3-10(15(12)18)7-13(11)16/h7-8H,1-6,9H2"",InChI,1D,N,Y
+2739923,51936,YUCQXFOKBWJOHN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739926,51946,WWLKNTWBUFTHKD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740063,52609,""InChI=1S/C9H11N3O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)"",InChI,1D,N,Y
+2740062,52609,DASNIOAINRBXFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740064,52609,CC(=O)NNC(=O)c1ccccc1N,SMILES,1D,N,Y
+2740065,52618,OC([*])C(O)=O,SMILES,1D,N,Y
+2740066,52642,CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC,SMILES,1D,N,Y
+2740067,52642,""InChI=1S/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)"",InChI,1D,N,Y
+2740068,52642,TXHQKPCKZVOXPK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740174,52988,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC,SMILES,1D,N,Y
+2740177,52996,OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740175,52996,QIGJYVCQYDKYDW-WVUQMAKNSA-N,InChIKey,1D,N,Y
+2740176,52996,""InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12-/m1/s1"",InChI,1D,N,Y
+2740178,53021,[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O,SMILES,1D,N,Y
+2740179,53025,HXXFSFRBOHSIMQ-DHVFOXMCSA-N,InChIKey,1D,N,Y
+2740180,53025,OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740181,53025,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m0/s1"",InChI,1D,N,Y
+2740184,53026,C(\C=C\C=C/C/C=C\CCCCC)=C/[C@@H]([C@H](CCCC(O)=O)O)O,SMILES,1D,N,Y
+2740182,53026,""InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1"",InChI,1D,N,Y
+2740293,55381,SWXVUIWOUIDPGS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740296,55390,InChI=1S/C2H/c1-2/h1H/q-1,InChI,1D,N,Y
+2740297,55390,BLRXYTIIKIPJQL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740298,55390,C#[C-],SMILES,1D,N,Y
+2740299,55401,MIOPJNTWMNEORI-XVKPBYJWSA-N,InChIKey,1D,N,Y
+2740300,55401,""InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1"",InChI,1D,N,Y
+2740301,55401,CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2,SMILES,1D,N,Y
+2740304,55409,N=C1C=CC=CC1=O,SMILES,1D,N,Y
+2740302,55409,""InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H"",InChI,1D,N,Y
+2740303,55409,PEARLFKWERPXDA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740305,55415,C([C@H](C(O)=O)NC(*)=O)CO,SMILES,1D,N,Y
+2740306,55419,Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O,SMILES,1D,N,Y
+2740308,55419,""InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)/t2-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2740307,55419,KGUOMRFOXYDMAH-UMMCILCDSA-N,InChIKey,1D,N,Y
+2740310,55452,O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740309,55452,VGZJAQZQOABSPV-CMWLGVBASA-L,InChIKey,1D,N,Y
+2739925,51946,[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2739927,51946,""InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1"",InChI,1D,N,Y
+2739928,51949,[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2739930,51949,ZIBLTIZVAOHTDS-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2739929,51949,""InChI=1S/C38H50N2O15S4.3Na/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42;;;/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;/q;3*+1/p-3"",InChI,1D,N,Y
+2739931,51990,[F-].CCCC[N+](CCCC)(CCCC)CCCC,SMILES,1D,N,Y
+2739933,51990,FPGGTKZVZWFYPV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2739932,51990,""InChI=1S/C16H36N.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2739935,51997,C1=NC(N=C1)=C1N=CC=N1,SMILES,1D,N,Y
+2739936,51997,HVEHTNLSYGZELD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739934,51997,InChI=1S/C6H4N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,InChI,1D,N,Y
+2739938,51999,PGTKVMVZBBZCKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739939,51999,C=C1C=CC=C1,SMILES,1D,N,Y
+2739937,51999,""InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2"",InChI,1D,N,Y
+2740069,52646,""InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1"",InChI,1D,N,Y
+2740070,52646,YACHGFWEQXFSBS-XYERBDPFSA-N,InChIKey,1D,N,Y
+2740071,52646,CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O,SMILES,1D,N,Y
+2740072,52657,CN1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O,SMILES,1D,N,Y
+2740183,53026,UVZBUUTTYHTDRR-WAQVJNLQSA-N,InChIKey,1D,N,Y
+2740311,55452,""InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/p-2/t15-,18-,19+,20-,21-/m1/s1"",InChI,1D,N,Y
+2740314,55470,SHISHHBVUCCUJC-ZXFNITATSA-N,InChIKey,1D,N,Y
+2740312,55470,""InChI=1S/C20H30N4O5S/c1-4-5-10-22-17(27)14(18-24-15(19(28)29)20(2,3)30-18)23-16(26)13(21)11-6-8-12(25)9-7-11/h6-9,13-15,18,24-25H,4-5,10,21H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15+,18-/m1/s1"",InChI,1D,N,Y
+2740313,55470,[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC,SMILES,1D,N,Y
+2740317,55482,CCC(CN1CCOCC1)[N+]([O-])=O,SMILES,1D,N,Y
+2740316,55482,""InChI=1S/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3"",InChI,1D,N,Y
+2740315,55482,GQHVWDKJTDUZRP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740319,55501,""InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2740320,55501,NRPFNQUDKRYCNX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740318,55501,COc1ccc(CC(O)=O)cc1,SMILES,1D,N,Y
+2740321,55524,""InChI=1S/C12H18N2O.ClH/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3;/h5-7,13H,4,8H2,1-3H3,(H,14,15);1H"",InChI,1D,N,Y
+2740322,55524,KPXFVVHMUVBVGI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740323,55524,Cl.CCNCC(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2740326,55527,YJTNHDYMQPHXFO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740324,55527,CP(O)(=O)CCC(=O)C([O-])=O,SMILES,1D,N,Y
+2740325,55527,""InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1"",InChI,1D,N,Y
+2740327,55534,""InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1"",InChI,1D,N,Y
+2740329,55534,CC(C)C[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2740328,55534,LVRFTAZAXQPQHI-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2740330,55540,BTJFTHOOADNOOS-MRVPVSSYSA-M,InChIKey,1D,N,Y
+2740331,55540,CCCCCCC[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2740332,55540,""InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1"",InChI,1D,N,Y
+2740333,55541,O[C@H](CCCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2740334,55541,OTTXIFWBPRRYOG-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2740335,55541,""InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1"",InChI,1D,N,Y
+2740338,55544,""InChI=1S/C5H11O5P/c1-11(9,10)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1"",InChI,1D,N,Y
+2740336,55544,YPUMCCNFRWDETA-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2740337,55544,CP(O)(=O)CC[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2740340,55548,""InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)"",InChI,1D,N,Y
+2740341,55548,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C,SMILES,1D,N,Y
+2740339,55548,CYFLXLSBHQBMFT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740343,55551,HCBHUSZRPOFQMN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740342,55551,COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O,SMILES,1D,N,Y
+2740344,55551,""InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3"",InChI,1D,N,Y
+2740347,55553,""InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2740345,55553,QQMSZHORHNORLP-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2740346,55553,Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1,SMILES,1D,N,Y
+2739942,52010,SOYKEARSMXGVTM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739940,52010,""InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3"",InChI,1D,N,Y
+2739941,52010,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,SMILES,1D,N,Y
+2739944,52017,""InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1"",InChI,1D,N,Y
+2739943,52017,YFAGHNZHGGCZAX-JKIFEVAISA-M,InChIKey,1D,N,Y
+2739945,52017,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O,SMILES,1D,N,Y
+2739947,52019,""InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1"",InChI,1D,N,Y
+2739948,52019,[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O,SMILES,1D,N,Y
+2739946,52019,SIGZQNJITOWQEF-VICXVTCVSA-M,InChIKey,1D,N,Y
+2739949,52022,XSOLDPYUICCHJX-QZEPYOAJSA-N,InChIKey,1D,N,Y
+2739951,52022,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O,SMILES,1D,N,Y
+2739950,52022,""InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1"",InChI,1D,N,Y
+2739952,52046,LWAVSMHUXDEREV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739954,52046,CC(C)=CCCC(=O)CC(O)=O,SMILES,1D,N,Y
+2739953,52046,""InChI=1S/C9H14O3/c1-7(2)4-3-5-8(10)6-9(11)12/h4H,3,5-6H2,1-2H3,(H,11,12)"",InChI,1D,N,Y
+2739955,52063,CRTBAVDGJWEWNJ-GKANRWTBSA-M,InChIKey,1D,N,Y
+2740073,52662,""InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2"",InChI,1D,N,Y
+2740074,52662,[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2740075,52662,AYQZGOKWZWMNPJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740077,52669,""InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)"",InChI,1D,N,Y
+2740076,52669,NC(CC(O)C(O)C(=O)COP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2740078,52669,OABFYXXSGQYCAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740081,52681,GKGSHNPKQBMHTD-AFJQJTPPSA-N,InChIKey,1D,N,Y
+2740187,53032,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2740186,53032,BZGGMKNQGHICEP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740185,53032,""InChI=1S/C105H172O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84H2,1-22H3,(H,109,110)(H2,106,107,108)"",InChI,1D,N,Y
+2740189,53038,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2740190,53038,""InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)"",InChI,1D,N,Y
+2740188,53038,LVNQDRCBLMBUSX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740193,53043,""InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)"",InChI,1D,N,Y
+2740192,53043,FSCYHDCTHRVSKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740389,57341,CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740391,57342,JTBCMZVWWNFUFR-TYHXJLICSA-J,InChIKey,1D,N,Y
+2740392,57342,""InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2740393,57342,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1,SMILES,1D,N,Y
+2740395,57343,""InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2740396,57343,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O,SMILES,1D,N,Y
+2739956,52063,""InChI=1S/C17H19N3O4S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9;/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24);/q;+1/p-1/t10-,11-,12+,15-;/m1./s1"",InChI,1D,N,Y
+2739957,52063,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2739958,52065,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O,SMILES,1D,N,Y
+2739959,52065,MGFZNWDWOKASQZ-UMLIZJHQSA-M,InChIKey,1D,N,Y
+2740191,53043,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2740196,53074,HCIBTBXNLVOFER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740194,53074,O=c1c(-c2ccccc2)c1-c1ccccc1,SMILES,1D,N,Y
+2740195,53074,InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H,InChI,1D,N,Y
+2740197,53078,""InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)"",InChI,1D,N,Y
+2740079,52681,""InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8-"",InChI,1D,N,Y
+2740080,52681,COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1,SMILES,1D,N,Y
+2740084,52685,BMRWNKZVCUKKSR-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2740083,52685,CC[C@@H](O)CO,SMILES,1D,N,Y
+2740082,52685,""InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1"",InChI,1D,N,Y
+2740086,52691,DKROGDOAOXDINY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740087,52691,OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O,SMILES,1D,N,Y
+2740085,52691,""InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)"",InChI,1D,N,Y
+2740088,52701,""InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)"",InChI,1D,N,Y
+2740089,52701,CQMJEZQEVXQEJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740090,52701,OI1(=O)OC(=O)c2ccccc12,SMILES,1D,N,Y
+2740093,52708,""InChI=1S/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(21-6-3-16(28(32)33)13-24(21)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)"",InChI,1D,N,Y
+2740091,52708,JQVIDJJOHLALHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740092,52708,OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21,SMILES,1D,N,Y
+2740095,52722,CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O,SMILES,1D,N,Y
+2740094,52722,DAQAKHDKYAWHCG-RWTHQLGUSA-N,InChIKey,1D,N,Y
+2740096,52722,""InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1"",InChI,1D,N,Y
+2740099,52724,CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C,SMILES,1D,N,Y
+2740098,52724,KMXHEXRPYSXLRN-JDVQERKKSA-N,InChIKey,1D,N,Y
+2740097,52724,""InChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8+,9+,12-/m1/s1"",InChI,1D,N,Y
+2740100,52728,CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC,SMILES,1D,N,Y
+2740387,57329,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl,SMILES,1D,N,Y
+2740388,57341,""InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1"",InChI,1D,N,Y
+2740390,57341,ATTJZXQHBIJXLV-AWVQIHIZSA-I,InChIKey,1D,N,Y
+2739960,52065,""InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1"",InChI,1D,N,Y
+2739963,52084,Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1,SMILES,1D,N,Y
+2739961,52084,AMHAQOBUZCQMHN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739962,52084,""InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)"",InChI,1D,N,Y
+2739966,52086,MIYTVBARXCVVHZ-RYGJVYDSSA-N,InChIKey,1D,N,Y
+2739965,52086,[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C,SMILES,1D,N,Y
+2739964,52086,""InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1"",InChI,1D,N,Y
+2739969,52099,FWTLKTVVDHEQMM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2739968,52099,""InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2739967,52099,[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC,SMILES,1D,N,Y
+2739971,52119,""InChI=1S/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3"",InChI,1D,N,Y
+2739970,52119,NDKYYKABKLOOAP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739972,52119,CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1,SMILES,1D,N,Y
+2739974,52121,NGCVJRFIBJVSFI-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2739975,52121,""InChI=1S/C33H22Cl2N2O13.5K/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43;;;;;/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5"",InChI,1D,N,Y
+2739973,52121,[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2739978,52126,Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12,SMILES,1D,N,Y
+2739976,52126,""InChI=1S/C12H10F2N2O4/c1-4-5-2-7(13)10(18)9(14)11(5)20-12(19)6(4)3-8(17)16-15/h2,18H,3,15H2,1H3,(H,16,17)"",InChI,1D,N,Y
+2739977,52126,KNAHXFRERYYDHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739981,52127,DDJVLBCETGUEBO-AZUAARDMSA-N,InChIKey,1D,N,Y
+2739979,52127,""InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1"",InChI,1D,N,Y
+2739980,52127,[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21,SMILES,1D,N,Y
+2739984,52138,""InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1"",InChI,1D,N,Y
+2739983,52138,SYTZKXOAVUXHFS-DMVNDESQSA-N,InChIKey,1D,N,Y
+2739982,52138,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2739987,52140,""InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2"",InChI,1D,N,Y
+2739985,52140,CJXAEXPPLWQRFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740102,52728,NPEBOQVOGKJLLV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740101,52728,""InChI=1S/C22H24N3O/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3/h7-14,23H,4-6H2,1-3H3/q+1"",InChI,1D,N,Y
+2740105,52737,HAKKVJHTMKXGOT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740103,52737,""InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)18-8-5-15(12-21(18)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)"",InChI,1D,N,Y
+2740104,52737,OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12,SMILES,1D,N,Y
+2740108,52741,""InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)"",InChI,1D,N,Y
+2740106,52741,UDPGUMQDCGORJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740107,52741,OP(O)(=O)CCCl,SMILES,1D,N,Y
+2740110,52742,OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2740109,52742,""InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1"",InChI,1D,N,Y
+2740111,52742,KTVPXOYAKDPRHY-SOOFDHNKSA-N,InChIKey,1D,N,Y
+2740114,52758,InChI=1S/Ge/i1+0,InChI,1D,N,Y
+2740112,52758,GNPVGFCGXDBREM-IGMARMGPSA-N,InChIKey,1D,N,Y
+2740113,52758,[73Ge],SMILES,1D,N,Y
+2740116,52761,InChI=1S/Zn/i1+2,InChI,1D,N,Y
+2740115,52761,[67Zn],SMILES,1D,N,Y
+2740117,52761,HCHKCACWOHOZIP-NJFSPNSNSA-N,InChIKey,1D,N,Y
+2740119,52768,""InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3"",InChI,1D,N,Y
+2740120,52768,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,SMILES,1D,N,Y
+2740118,52768,MFZWMTSUNYWVBU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740121,52789,[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N,SMILES,1D,N,Y
+2740122,52789,""InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3/p+1"",InChI,1D,N,Y
+2740198,53078,OFKKPUNNTZKBSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740399,57393,RBFUWESMWRUGFY-GSNIOFLCSA-J,InChIKey,1D,N,Y
+2740398,57393,COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O,SMILES,1D,N,Y
+2740400,57393,""InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1"",InChI,1D,N,Y
+2740402,57394,""InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2740403,57394,SIARJEKBADXQJG-LFZQUHGESA-J,InChIKey,1D,N,Y
+2740401,57394,CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740406,57414,O[C@H]1CC[C@@H](CC1=O)C([O-])=O,SMILES,1D,N,Y
+2740405,57414,BYPXGAVDTZXOLE-WHFBIAKZSA-M,InChIKey,1D,N,Y
+2740404,57414,""InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1"",InChI,1D,N,Y
+2740394,57343,VGEBXBQECGWCRH-JXUSAFQPSA-I,InChIKey,1D,N,Y
+2740397,57347,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O,SMILES,1D,N,Y
+2740407,57415,NC(=O)NCNC([O-])=O,SMILES,1D,N,Y
+2740408,57415,""InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1"",InChI,1D,N,Y
+2740409,57415,HEQOQFYJHRGZCD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740412,57424,CC(C)([C@@H](O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740411,57424,KSAIICDEQGEQBK-VKHMYHEASA-L,InChIKey,1D,N,Y
+2740410,57424,""InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1"",InChI,1D,N,Y
+2740414,57425,JUCRENBZZQKFGK-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740415,57425,CCC(C(O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740413,57425,""InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2"",InChI,1D,N,Y
+2740418,57430,DQIHPEKINXOMBM-WBMJQRKESA-K,InChIKey,1D,N,Y
+2740417,57430,""InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1"",InChI,1D,N,Y
+2740416,57430,CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740420,57432,""InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2740421,57432,[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2,SMILES,1D,N,Y
+2740419,57432,ZCTUNYRXJKLWPY-LLCOKINKSA-M,InChIKey,1D,N,Y
+2740424,57456,YCWUVLPMLLBDCU-STQMWFEESA-L,InChIKey,1D,N,Y
+2740422,57456,""InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t12-,13-/m0/s1"",InChI,1D,N,Y
+2740423,57456,[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12,SMILES,1D,N,Y
+2740426,57461,CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O,SMILES,1D,N,Y
+2740425,57461,VNYSSYRCGWBHLG-AMOLWHMGSA-M,InChIKey,1D,N,Y
+2740427,57461,""InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1"",InChI,1D,N,Y
+2740430,57468,NMONGVDUESEHOK-MPOZZNMKSA-M,InChIKey,1D,N,Y
+2740428,57468,CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O,SMILES,1D,N,Y
+2740429,57468,""InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1"",InChI,1D,N,Y
+2740432,57470,COC(=O)C(\CC([O-])=O)=C\C([O-])=O,SMILES,1D,N,Y
+2740431,57470,BRYKYSQCLNCYQW-DUXPYHPUSA-L,InChIKey,1D,N,Y
+2740433,57470,""InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+"",InChI,1D,N,Y
+2740436,57473,YFYYWLWHOINTHH-FCHZLITKSA-O,InChIKey,1D,N,Y
+2740434,57473,C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13,SMILES,1D,N,Y
+2739986,52140,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1,SMILES,1D,N,Y
+2739988,52146,""InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1"",InChI,1D,N,Y
+2739989,52146,CJXAEXPPLWQRFR-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2739990,52146,Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1,SMILES,1D,N,Y
+2739993,52154,WHRVRSCEWKLAHX-LQDWTQKMSA-N,InChIKey,1D,N,Y
+2739991,52154,[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2739992,52154,""InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1"",InChI,1D,N,Y
+2739995,52156,""InChI=1S/C32H32ClN2O.ClH/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32;/h9-12,17-18H,1-8,13-16,19H2;1H/q+1;/p-1"",InChI,1D,N,Y
+2739994,52156,IKEOZQLIVHGQLJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2739996,52156,[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34,SMILES,1D,N,Y
+2739998,52168,XFQNYSNCQZCISU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739997,52168,""InChI=1S/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1"",InChI,1D,N,Y
+2739999,52168,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1,SMILES,1D,N,Y
+2740001,52229,""InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1"",InChI,1D,N,Y
+2740002,52229,QPRQNCDEPWLQRO-IRVDFSNZSA-N,InChIKey,1D,N,Y
+2740123,52789,HGHJYCKSBMCGRK-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2740125,52794,ZBYVTTSIVDYQSO-REOHCLBHSA-N,InChIKey,1D,N,Y
+2740124,52794,OC([C@H](CC(NO)=O)N)=O,SMILES,1D,N,Y
+2740126,52794,""InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1"",InChI,1D,N,Y
+2740127,52805,[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC,SMILES,1D,N,Y
+2740128,52805,""InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1"",InChI,1D,N,Y
+2740129,52805,VAGJCLDZLVQVPR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740132,52812,VZUFSMBGWBLOCB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740130,52812,[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC,SMILES,1D,N,Y
+2740199,53078,NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O,SMILES,1D,N,Y
+2740200,53089,OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O,SMILES,1D,N,Y
+2740201,53089,GRIYMOFQRPRQDQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740202,53089,""InChI=1S/C15H7BrO5/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,19H,(H,20,21)"",InChI,1D,N,Y
+2740349,55555,""InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1"",InChI,1D,N,Y
+2740350,55555,WILLZMOKUUPJSL-CQSZACIVSA-N,InChIKey,1D,N,Y
+2740348,55555,CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O,SMILES,1D,N,Y
+2740352,57271,""InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2740353,57271,WXOGUAPLOCTRFO-HSJNEKGZSA-J,InChIKey,1D,N,Y
+2740351,57271,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2740355,57273,C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740000,52229,[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C,SMILES,1D,N,Y
+2740004,52236,InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H,InChI,1D,N,Y
+2740005,52236,MASVCBBIUQRUKL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740003,52236,c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1,SMILES,1D,N,Y
+2740008,52253,GMRIOMQGYOXUCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740131,52812,""InChI=1S/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1"",InChI,1D,N,Y
+2740135,52820,""InChI=1S/C63H101N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3/q+1"",InChI,1D,N,Y
+2740134,52820,SZNXJAAOEKPPMN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740133,52820,[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C,SMILES,1D,N,Y
+2740136,52835,[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1,SMILES,1D,N,Y
+2740138,52835,""InChI=1S/C44H48N2O9S2/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p-1"",InChI,1D,N,Y
+2740137,52835,UDUPAVSAWSACQJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740140,52856,JGVVSBSPWPPLRS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740139,52856,""InChI=1S/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2"",InChI,1D,N,Y
+2740141,52856,[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC,SMILES,1D,N,Y
+2740143,52861,Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2740142,52861,""InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3"",InChI,1D,N,Y
+2740144,52861,OBJOZRVSMLPASY-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2740146,52867,GWVCJXATUHGZNE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740007,52253,""InChI=1S/C18H13N5O7/c24-14-7-8-15(25)22(14)29-16(26)9-10-1-3-11(4-2-10)19-12-5-6-13(23(27)28)18-17(12)20-30-21-18/h1-6,19H,7-9H2"",InChI,1D,N,Y
+2740145,52867,""InChI=1S/C47H54Br2N8S2/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3/q+4"",InChI,1D,N,Y
+2740147,52867,[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12,SMILES,1D,N,Y
+2740148,52876,""InChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2"",InChI,1D,N,Y
+2740149,52876,KAONPJMZYMANRD-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740150,52876,[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O,SMILES,1D,N,Y
+2740151,52885,VXLBFMWXLNAYSZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740203,53106,JRZBEIPOZPNWID-MIOCFURKSA-N,InChIKey,1D,N,Y
+2740204,53106,""InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1"",InChI,1D,N,Y
+2740205,53106,[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12,SMILES,1D,N,Y
+2740208,53151,CCCCCCCCC#CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740207,53151,""InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2740206,53151,NNLVYCRSYQYJOT-LFZQUHGESA-N,InChIKey,1D,N,Y
+2740435,57473,""InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1"",InChI,1D,N,Y
+2740437,57478,ITPHOIFCAFNCLL-ASMJPISFSA-L,InChIKey,1D,N,Y
+2740439,57478,""InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1"",InChI,1D,N,Y
+2740006,52253,[O-][N+](=O)c1ccc(Nc2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)c2nonc12,SMILES,1D,N,Y
+2740009,52273,""InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2740011,52273,MPBRYMWMMKKRGC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740152,52885,[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C,SMILES,1D,N,Y
+2740354,57273,LQEBEXMHBLQMDB-JGQUBWHWSA-L,InChIKey,1D,N,Y
+2740356,57273,""InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1"",InChI,1D,N,Y
+2740358,57274,""InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2"",InChI,1D,N,Y
+2740359,57274,PHWAJJWKNLWZGJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740357,57274,[O-]C(=O)c1cc(Br)c([O-])c(Br)c1,SMILES,1D,N,Y
+2740362,57295,KWGRBVOPPLSCSI-WPRPVWTQSA-O,InChIKey,1D,N,Y
+2740360,57295,C[NH2+][C@@H](C)[C@H](O)c1ccccc1,SMILES,1D,N,Y
+2740361,57295,""InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1"",InChI,1D,N,Y
+2740364,57297,[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4,SMILES,1D,N,Y
+2740365,57297,""InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1"",InChI,1D,N,Y
+2740363,57297,NIKHGUQULKYIGE-OTCXFQBHSA-M,InChIKey,1D,N,Y
+2740367,57302,""InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1"",InChI,1D,N,Y
+2740366,57302,[NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O,SMILES,1D,N,Y
+2740368,57302,NMCINKPVAOXDJH-VDTYLAMSSA-N,InChIKey,1D,N,Y
+2740371,57303,NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O,SMILES,1D,N,Y
+2740369,57303,UYADDEKIZFRINK-LURJTMIESA-N,InChIKey,1D,N,Y
+2740370,57303,""InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1"",InChI,1D,N,Y
+2740373,57305,[NH3+]CC([O-])=O,SMILES,1D,N,Y
+2740374,57305,""InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)"",InChI,1D,N,Y
+2740372,57305,DHMQDGOQFOQNFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740375,57307,Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C,SMILES,1D,N,Y
+2740376,57307,UHSGPDMIQQYNAX-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740377,57307,""InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2"",InChI,1D,N,Y
+2740378,57316,""InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1"",InChI,1D,N,Y
+2740380,57316,QHHKKMYHDBRONY-VKBDFPRVSA-J,InChIKey,1D,N,Y
+2740379,57316,C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740381,57319,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*],SMILES,1D,N,Y
+2740384,57323,CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740383,57323,WFGNMSCJASVFQK-UQEDNJKXSA-J,InChIKey,1D,N,Y
+2740382,57323,""InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1"",InChI,1D,N,Y
+2740386,57329,""InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2740385,57329,MBVYUVNTXZVQRL-TYHXJLICSA-J,InChIKey,1D,N,Y
+2740010,52273,[Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC,SMILES,1D,N,Y
+2740012,52286,JFNLZVQOOSMTJK-KNVOCYPGSA-N,InChIKey,1D,N,Y
+2740013,52286,C1C[C@@H]2C[C@H]1C=C2,SMILES,1D,N,Y
+2740014,52286,""InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+"",InChI,1D,N,Y
+2740017,52300,RZPIZYPODSGJEY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740015,52300,Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1,SMILES,1D,N,Y
+2740016,52300,""InChI=1S/C17H12As2Cl2O4S4/c20-9-5-7-13(22)8-6-10(21)15(24)12(19-28-3-4-29-19)17(8)25-16(7)11(14(9)23)18-26-1-2-27-18/h5-6,23-24H,1-4H2"",InChI,1D,N,Y
+2740020,52328,RKCOGGUHKPTOQJ-GNSUAQHMSA-N,InChIKey,1D,N,Y
+2740210,53168,""InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1"",InChI,1D,N,Y
+2740211,53168,WMHJCSAICLADIN-WYWSWGBSSA-N,InChIKey,1D,N,Y
+2740209,53168,CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740212,53192,[*]S(=O)(=O)\N=C(\[*])O[*],SMILES,1D,N,Y
+2740214,53214,CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O,SMILES,1D,N,Y
+2740213,53214,NIMLQBUJDJZYEJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740215,53214,""InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3"",InChI,1D,N,Y
+2740217,53220,C\C=C\C(=O)C1C(C)=CCCC1(C)C,SMILES,1D,N,Y
+2740216,53220,CRIGTVCBMUKRSL-FNORWQNLSA-N,InChIKey,1D,N,Y
+2740218,53220,""InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+"",InChI,1D,N,Y
+2739851,51617,OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12,SMILES,1D,N,Y
+2739852,51617,NJYVEMPWNAYQQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739853,51629,FGFUBBNNYLNVLJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739855,51629,O=C1C=Nc2ccccc12,SMILES,1D,N,Y
+2739854,51629,InChI=1S/C8H5NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5H,InChI,1D,N,Y
+2739857,51638,OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34,SMILES,1D,N,Y
+2739858,51638,UNGMOMJDNDFGJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739856,51638,""InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)"",InChI,1D,N,Y
+2740018,52328,""InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1"",InChI,1D,N,Y
+2740019,52328,CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740022,52334,PYWVYCXTNDRMGF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740221,53453,""InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1"",InChI,1D,N,Y
+2740222,53453,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740223,53453,KJZMZIMBDAXZCX-OBTQOVPTSA-N,InChIKey,1D,N,Y
+2740225,53465,MTUCPVGHGILPNY-JSZKFYPPSA-N,InChIKey,1D,N,Y
+2739861,51660,""InChI=1S/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3"",InChI,1D,N,Y
+2739859,51660,C=12C(=C(C(=CC1C(=CC(O2)=O)C)F)O)F,SMILES,1D,N,Y
+2739860,51660,LLENVBUPWUQAGL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739863,51693,""InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3-"",InChI,1D,N,Y
+2739862,51693,CC(=O)\C=C(\C)N,SMILES,1D,N,Y
+2739864,51693,OSLAYKKXCYSJSF-ARJAWSKDSA-N,InChIKey,1D,N,Y
+2739867,51701,""InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3"",InChI,1D,N,Y
+2739865,51701,CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2,SMILES,1D,N,Y
+2739866,51701,XZCHDFOYWDLFEY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739868,51740,CCOC(=O)C#C,SMILES,1D,N,Y
+2739869,51740,""InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3"",InChI,1D,N,Y
+2739870,51740,FMVJYQGSRWVMQV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739873,51753,[Li+].[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2739872,51753,""InChI=1S/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;;/q;3*+1/p-3"",InChI,1D,N,Y
+2739871,51753,GGTRJJRCUQAQLU-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2740023,52334,[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC,SMILES,1D,N,Y
+2740021,52334,""InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H"",InChI,1D,N,Y
+2740024,52342,""InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3"",InChI,1D,N,Y
+2740025,52342,WBJINCZRORDGAQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739875,51758,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2739874,51758,""InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1"",InChI,1D,N,Y
+2739876,51758,ODFHGIPNGIAMDK-NJBDSQKTSA-N,InChIKey,1D,N,Y
+2740026,52342,CCOC=O,SMILES,1D,N,Y
+2740027,52354,InChI=1S/Cl2O2/c1-4-2-3,InChI,1D,N,Y
+2740028,52354,JFBJUMZWZDHTIF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740029,52354,ClOCl=O,SMILES,1D,N,Y
+2740031,52386,""InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1"",InChI,1D,N,Y
+2740030,52386,AUNLIRXIJAVBNM-ZSBATXSLSA-N,InChIKey,1D,N,Y
+2740032,52386,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2740033,52393,[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O,SMILES,1D,N,Y
+2740036,52411,""InChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H2"",InChI,1D,N,Y
+2740153,52885,""InChI=1S/C20H27N3O/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3/q+2"",InChI,1D,N,Y
+2740154,52891,""InChI=1S/C43H38N4O13S3/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58)/p+1"",InChI,1D,N,Y
+2740155,52891,CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O,SMILES,1D,N,Y
+2740156,52891,UFGPPUDYRGLQJT-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2740159,52906,WKEAUPFBSDWWTF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740157,52906,""InChI=1S/C36H38IN3O7S2/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47)/p-1"",InChI,1D,N,Y
+2740158,52906,CC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2740162,52968,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2740224,53465,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740226,53465,""InChI=1S/C40H68N2O30/c1-9-19(49)24(54)28(58)38(63-9)71-33-18(42-11(3)48)35(61)64-15(7-46)32(33)70-36-17(41-10(2)47)23(53)31(14(6-45)67-36)69-40-30(60)34(72-39-29(59)26(56)21(51)13(5-44)66-39)22(52)16(68-40)8-62-37-27(57)25(55)20(50)12(4-43)65-37/h9,12-40,43-46,49-61H,4-8H2,1-3H3,(H,41,47)(H,42,48)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35?,36-,37-,38-,39+,40-/m0/s1"",InChI,1D,N,Y
+2740227,53473,""InChI=1S/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2"",InChI,1D,N,Y
+2740228,53473,[Be++].[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2740229,53473,KQHXBDOEECKORE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740232,53482,""InChI=1S/C14H27NO10/c1-5(18)10(20)11(21)7(3-16)24-14-9(15-6(2)19)13(23)12(22)8(4-17)25-14/h5,7-14,16-18,20-23H,3-4H2,1-2H3,(H,15,19)/t5-,7+,8+,9+,10+,11-,12-,13+,14-/m0/s1"",InChI,1D,N,Y
+2740231,53482,C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES,1D,N,Y
+2740230,53482,YTJYIQPAPFUOJH-PJGGRFLDSA-N,InChIKey,1D,N,Y
+2740233,53494,C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740234,53494,""InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)65-32-20(10-47)63-37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)23(42-15(5)51)33(32)66-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35?,36?,37?,38?/m0/s1"",InChI,1D,N,Y
+2740235,53494,KTORCXNYVSITPJ-HVJCJEIDSA-N,InChIKey,1D,N,Y
+2740238,53560,XUBOMFCQGDBHNK-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2740237,53560,""InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m1/s1"",InChI,1D,N,Y
+2740236,53560,COc1c(N2CCN[C@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1,SMILES,1D,N,Y
+2740240,53581,""InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2740241,53581,[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C,SMILES,1D,N,Y
+2740239,53581,WOWHHFRSBJGXCM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740243,53612,CCCCOc1c(OCCCC)c(=O)c1=O,SMILES,1D,N,Y
+2740244,53612,""InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3"",InChI,1D,N,Y
+2740242,53612,XBRWELTXMQSEIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740246,53617,PXOZAFXVEWKXED-ISLYRVAYSA-N,InChIKey,1D,N,Y
+2740247,53617,""InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+"",InChI,1D,N,Y
+2740245,53617,CC(=O)Nc1ccc(cc1)\N=N\c1cc(C)ccc1O,SMILES,1D,N,Y
+2740249,53626,Cl[H].Cl[H].NCCN,SMILES,1D,N,Y
+2740250,53626,OHHBFEVZJLBKEH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740248,53626,InChI=1S/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H,InChI,1D,N,Y
+2740251,53627,OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1,SMILES,1D,N,Y
+2740253,53627,""InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1"",InChI,1D,N,Y
+2740252,53627,DVUXXXYVVWRAIA-UDEVJOAWSA-N,InChIKey,1D,N,Y
+2740255,53647,OC(=O)C=N,SMILES,1D,N,Y
+2740256,53647,TVMUHOAONWHJBV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740254,53647,""InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)"",InChI,1D,N,Y
+2740257,53655,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O,SMILES,1D,N,Y
+2740259,53655,WZOZEZRFJCJXNZ-ZBFHGGJFSA-M,InChIKey,1D,N,Y
+2740258,53655,""InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1"",InChI,1D,N,Y
+2740261,53664,[O-]C(=O)C=N,SMILES,1D,N,Y
+2740262,53664,""InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1"",InChI,1D,N,Y
+2740260,53664,TVMUHOAONWHJBV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740265,53685,OC(=O)c1cc(Cl)c(O)c(Cl)c1,SMILES,1D,N,Y
+2739877,51771,GLNDAGDHSLMOKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739878,51771,""InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3"",InChI,1D,N,Y
+2739879,51771,Cc1cc(=O)oc2cc(N)ccc12,SMILES,1D,N,Y
+2739882,51778,""InChI=1S/C14H12F3NO2/c1-18-4-2-3-8-5-9-10(14(15,16)17)6-13(19)20-12(9)7-11(8)18/h5-7H,2-4H2,1H3"",InChI,1D,N,Y
+2739881,51778,CN1CCCc2cc3c(cc(=O)oc3cc12)C(F)(F)F,SMILES,1D,N,Y
+2739880,51778,IMVPLRZGEHZIEM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2739883,51782,[H]C(=O)\C=C/C#CC,SMILES,1D,N,Y
+2739884,51782,""InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4-"",InChI,1D,N,Y
+2739885,51782,NTDJURCPQZXMKS-PLNGDYQASA-N,InChIKey,1D,N,Y
+2739888,51797,HGGAKXAHAYOLDJ-QMWPFBOUSA-M,InChIKey,1D,N,Y
+2739886,51797,""InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7-,11+/m0/s1"",InChI,1D,N,Y
+2739887,51797,[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O,SMILES,1D,N,Y
+2739891,51799,""InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1"",InChI,1D,N,Y
+2739890,51799,[H]O[H].[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O,SMILES,1D,N,Y
+2739889,51799,GSOSVVULSKVSLQ-JJVRHELESA-N,InChIKey,1D,N,Y
+2739893,51860,""InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1"",InChI,1D,N,Y
+2739892,51860,COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1,SMILES,1D,N,Y
+2739894,51860,DUGOZIWVEXMGBE-CHWSQXEVSA-N,InChIKey,1D,N,Y
+2739895,51863,JTWOMNBEOCYFNV-NFFDBFGFSA-M,InChIKey,1D,N,Y
+2739897,51863,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2740034,52411,XURVRZSODRHRNK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740035,52411,C=c1ccccc1=C,SMILES,1D,N,Y
+2740037,52422,""InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)"",InChI,1D,N,Y
+2740038,52422,SEVRYJMBCDYSHN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740039,52422,CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O,SMILES,1D,N,Y
+2740040,52453,FHNFHKCVQCLJFQ-YPZZEJLDSA-N,InChIKey,1D,N,Y
+2740042,52453,InChI=1S/Xe/i1-2,InChI,1D,N,Y
+2740041,52453,[129Xe],SMILES,1D,N,Y
+2740045,52478,CC(=N)Oc1ccccc1,SMILES,1D,N,Y
+2740043,52478,""InChI=1S/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3"",InChI,1D,N,Y
+2740044,52478,GQAOAEZHNFTLFF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740047,52496,""InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)"",InChI,1D,N,Y
+2740046,52496,OC(=O)Nc1ccccc1,SMILES,1D,N,Y
+2740048,52496,PWXJULSLLONQHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740051,52505,C[C@H](CC[C@H](N)C(O)=O)NC(N)=N,SMILES,1D,N,Y
+2740049,52505,""InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5+/m1/s1"",InChI,1D,N,Y
+2740050,52505,AATIXZODJZMQQA-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2740054,52564,PQMCQNOVNFNPFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740053,52564,""InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)"",InChI,1D,N,Y
+2740052,52564,CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2740055,52569,OCC(O)CO\C([*])=C(\[*])[*],SMILES,1D,N,Y
+2740161,52968,""InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1"",InChI,1D,N,Y
+2740160,52968,SJXJAXXRDJWRCR-INFSMZHSSA-N,InChIKey,1D,N,Y
+2740163,52973,""InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1"",InChI,1D,N,Y
+2740164,52973,[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@H](C)C(C)C,SMILES,1D,N,Y
+2740165,52973,MKZPNGBJJJZJMI-GBLVNJONSA-N,InChIKey,1D,N,Y
+2740167,52974,MOYMQYZWIUKGGY-JBKAVQFISA-N,InChIKey,1D,N,Y
+2740168,52974,CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740166,52974,""InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1"",InChI,1D,N,Y
+2740169,52975,CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2740474,57610,IMOBSLOLPCWZKQ-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2740475,57610,""InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1"",InChI,1D,N,Y
+2740477,57623,CBIDRCWHNCKSTO-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2740596,58069,""InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2740598,58069,Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2740597,58069,ZWIADYZPOWUWEW-XVFCMESISA-K,InChIKey,1D,N,Y
+2740599,58098,""InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1"",InChI,1D,N,Y
+2740600,58098,QUURPCHWPQNNGL-OKKQSCSOSA-L,InChIKey,1D,N,Y
+2740601,58098,O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O,SMILES,1D,N,Y
+2740718,58514,""InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1"",InChI,1D,N,Y
+2740719,58514,[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740720,58527,PUEDDPCUCPRQNY-ZYUZMQFOSA-N,InChIKey,1D,N,Y
+2740721,58527,""InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1"",InChI,1D,N,Y
+2740476,57623,CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2740478,57623,""InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3"",InChI,1D,N,Y
+2740481,57627,O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2740479,57627,MRVYFOANPDTYBY-YORTWTKJSA-F,InChIKey,1D,N,Y
+2740480,57627,""InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2740482,57630,""InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)"",InChI,1D,N,Y
+2740483,57630,YQGDEPYYFWUPGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740484,57630,[NH3+]CC(O)CC([O-])=O,SMILES,1D,N,Y
+2740486,57647,OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O,SMILES,1D,N,Y
+2740487,57647,ZPJHINFPRQWKIH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740485,57647,""InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2"",InChI,1D,N,Y
+2740488,57671,""InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6-"",InChI,1D,N,Y
+2740490,57671,[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740489,57671,JXAOTICXQLILTC-CDRYSYESSA-O,InChIKey,1D,N,Y
+2740491,57688,[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740493,57688,""InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1"",InChI,1D,N,Y
+2740492,57688,FHXAGOICBFGEBF-BQBZGAKWSA-M,InChIKey,1D,N,Y
+2740494,57689,[NH3+]C([*])([*])C([O-])=O,SMILES,1D,N,Y
+2740496,57718,GVLZYMDNTPNTLV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740495,57718,O=c1[cH-]c(=O)[n-]c(=O)[nH]1,SMILES,1D,N,Y
+2740497,57718,""InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1/p-1"",InChI,1D,N,Y
+2740498,57723,PJTTXANTBQDXME-UGDNZRGBSA-L,InChIKey,1D,N,Y
+2740500,57723,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740604,58099,C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740602,58099,""InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1"",InChI,1D,N,Y
+2740603,58099,ZOSQFDVXNQFKBY-QUZYTLNHSA-L,InChIKey,1D,N,Y
+2740605,58123,O[C@@H]([*])C([O-])=O,SMILES,1D,N,Y
+2740607,58145,NC(=[NH2+])NCCCC[NH3+],SMILES,1D,N,Y
+2740608,58145,QYPPJABKJHAVHS-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2740606,58145,""InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2"",InChI,1D,N,Y
+2740722,58527,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O,SMILES,1D,N,Y
+2740724,58528,""InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1"",InChI,1D,N,Y
+2740723,58528,BERBFZCUSMQABM-IEXPHMLFSA-J,InChIKey,1D,N,Y
+2740725,58528,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO,SMILES,1D,N,Y
+2740727,58539,OESHPIGALOBJLM-REOHCLBHSA-N,InChIKey,1D,N,Y
+2740726,58539,""InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1"",InChI,1D,N,Y
+2740728,58539,OC[C@H](O)[C-]1OC(=O)C(=O)C1=O,SMILES,1D,N,Y
+2740729,58549,[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740731,58549,""InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1"",InChI,1D,N,Y
+2740730,58549,SKKLOUVUUNMCJE-FQSMHNGLSA-S,InChIKey,1D,N,Y
+2740732,58554,""InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1"",InChI,1D,N,Y
+2740734,58554,KSBJAONOPKRVRR-YTJHIPEWSA-M,InChIKey,1D,N,Y
+2740499,57723,""InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2740502,57729,MPDGHEJMBKOTSU-GBWCSKBLSA-M,InChIKey,1D,N,Y
+2740733,58554,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O,SMILES,1D,N,Y
+2740736,58558,""InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1"",InChI,1D,N,Y
+2740737,58558,CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2740735,58558,USPFMEKVPDBMCG-LBPRGKRZSA-M,InChIKey,1D,N,Y
+2740740,58563,C[C@H](C[NH3+])OP([O-])([O-])=O,SMILES,1D,N,Y
+2740738,58563,YBOLZUJJGUZUDC-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2740739,58563,""InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2740745,58574,BAMBWCGEVIAQBF-CITAKDKDSA-J,InChIKey,1D,N,Y
+2740746,58574,""InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2740744,58574,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO,SMILES,1D,N,Y
+2740749,58576,KBDKAJNTYKVSEK-PYHARJCCSA-L,InChIKey,1D,N,Y
+2740748,58576,OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2740747,58576,""InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1"",InChI,1D,N,Y
+2740752,58599,COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O,SMILES,1D,N,Y
+2740751,58599,SKVVAASQKFJYKN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740750,58599,""InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2"",InChI,1D,N,Y
+2740757,58640,MLLMLJXCGLXOIJ-AQAMAIGXSA-N,InChIKey,1D,N,Y
+2740610,58150,""InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1"",InChI,1D,N,Y
+2740611,58150,CRPMVGCTWVCEFA-STDISIGGSA-K,InChIKey,1D,N,Y
+2740609,58150,O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O,SMILES,1D,N,Y
+2740614,58157,OMIXKOJEIRRAJW-CDEBNWADSA-L,InChIKey,1D,N,Y
+2740612,58157,O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O,SMILES,1D,N,Y
+2740613,58157,""InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1"",InChI,1D,N,Y
+2740615,58169,PLJAVYDLNJODGD-XIBIAKPJSA-L,InChIKey,1D,N,Y
+2740617,58169,OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740756,58640,""InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1"",InChI,1D,N,Y
+2740758,58640,OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740760,58652,""InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2"",InChI,1D,N,Y
+2740761,58652,ZGZSALVJNJADDS-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740759,58652,[O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O,SMILES,1D,N,Y
+2740762,58658,AEMOLEFTQBMNLQ-BKBMJHBISA-M,InChIKey,1D,N,Y
+2740764,58658,""InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1"",InChI,1D,N,Y
+2740763,58658,O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2740765,58665,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2740766,58680,[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740767,58680,BZQFBWGGLXLEPQ-UWTATZPHSA-L,InChIKey,1D,N,Y
+2740768,58680,""InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1"",InChI,1D,N,Y
+2740771,58688,IQLDSMIBDORHSF-NYABAGMLSA-K,InChIKey,1D,N,Y
+2740770,58688,""InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t17-,21-,31+;/m0./s1"",InChI,1D,N,Y
+2740769,58688,COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61,SMILES,1D,N,Y
+2740772,58712,[C@H]1(OP(=O)([O-])[O-])[C@H](O*)[C@@H](N*)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])N*)O*)O,SMILES,1D,N,Y
+2740616,58169,""InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1"",InChI,1D,N,Y
+2740501,57729,""InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1"",InChI,1D,N,Y
+2740503,57729,[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O,SMILES,1D,N,Y
+2740506,57737,""InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1"",InChI,1D,N,Y
+2740505,57737,OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2740504,57737,FNZLKVNUWIIPSJ-RFZPGFLSSA-L,InChIKey,1D,N,Y
+2740509,57752,""InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2740507,57752,ACZFBYCNAVEFLC-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2740508,57752,O[C@@H](Cc1cnc[nH]1)C([O-])=O,SMILES,1D,N,Y
+2740512,57769,IOBDBIPWYQGVMM-VLMJWMIZSA-F,InChIKey,1D,N,Y
+2740620,58170,""InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1"",InChI,1D,N,Y
+2740619,58170,UIEYIJKBVSNMMH-PIIMIWFASA-N,InChIKey,1D,N,Y
+2740618,58170,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740623,58171,""InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1"",InChI,1D,N,Y
+2740621,58171,Oc1ccc2c(O)cc(nc2c1O)C([O-])=O,SMILES,1D,N,Y
+2740622,58171,TYPRWJJYCBNAQC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740775,58717,[NH3+][C@@H](CS[*])C([O-])=O,SMILES,1D,N,Y
+2740777,58721,NMEMTQKUEVNSPV-YVNCZSHWSA-K,InChIKey,1D,N,Y
+2740778,58721,C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O,SMILES,1D,N,Y
+2740776,58721,""InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1"",InChI,1D,N,Y
+2740779,58723,[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740781,58723,""InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1"",InChI,1D,N,Y
+2740780,58723,MSWZFWKMSRAUBD-IVMDWMLBSA-O,InChIKey,1D,N,Y
+2740510,57769,""InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1"",InChI,1D,N,Y
+2740511,57769,CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O,SMILES,1D,N,Y
+2740514,57776,FZLJPEPAYPUMMR-FMDGEEDCSA-L,InChIKey,1D,N,Y
+2740513,57776,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2740515,57776,""InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2740518,57785,""InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+"",InChI,1D,N,Y
+2740516,57785,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O,SMILES,1D,N,Y
+2740517,57785,XBEJBEIXLWRYBT-CMVHWAPMSA-L,InChIKey,1D,N,Y
+2740782,58733,""InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2740783,58733,[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740784,58733,RCCMXKJGURLWPB-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2740785,58737,C[C@@H](OS([O-])(=O)=O)C([O-])=O,SMILES,1D,N,Y
+2740787,58737,""InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1"",InChI,1D,N,Y
+2740786,58737,CSRZVBCXQYEYKY-UWTATZPHSA-L,InChIKey,1D,N,Y
+2740789,58745,CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O,SMILES,1D,N,Y
+2740788,58745,GZLIMKLKXDFTJR-LTMKHLKMSA-K,InChIKey,1D,N,Y
+2740790,58745,""InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1"",InChI,1D,N,Y
+2740519,57803,JLSKPBDKNIXMBS-VIFPVBQESA-O,InChIKey,1D,N,Y
+2740520,57803,""InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1"",InChI,1D,N,Y
+2740626,58173,""InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1"",InChI,1D,N,Y
+2740624,58173,RITKHVBHSGLULN-WHFBIAKZSA-M,InChIKey,1D,N,Y
+2740625,58173,[NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740628,58220,""InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-2/t11-,12+,14+,15+,18+/m0/s1"",InChI,1D,N,Y
+2740629,58220,OXCQKAQOLIIWJO-URQYDQELSA-L,InChIKey,1D,N,Y
+2740627,58220,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2740632,58227,OAPFPZKGGMKELA-WEBQFGJISA-M,InChIKey,1D,N,Y
+2740792,58746,""InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1"",InChI,1D,N,Y
+2740793,58746,CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O,SMILES,1D,N,Y
+2740791,58746,GZLIMKLKXDFTJR-ZVWGYSLJSA-K,InChIKey,1D,N,Y
+2740796,58761,[NH3+]CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2740794,58761,""InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1"",InChI,1D,N,Y
+2740795,58761,OGNSCSPNOLGXSM-VKHMYHEASA-O,InChIKey,1D,N,Y
+2740799,58797,C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)([O-])=O,SMILES,1D,N,Y
+2740798,58797,VACHUYIREGFMSP-IRXDYDNUSA-M,InChIKey,1D,N,Y
+2740797,58797,""InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1"",InChI,1D,N,Y
+2740801,58798,[NH3+]CCCCCC(=O)NCCCCCC([O-])=O,SMILES,1D,N,Y
+2740800,58798,IWENLYKHSZCPRD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740802,58798,""InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)"",InChI,1D,N,Y
+2740803,58812,""InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/p-1/t18-/m0/s1"",InChI,1D,N,Y
+2740805,58812,CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1,SMILES,1D,N,Y
+2740804,58812,LPEPZZAVFJPLNZ-SFHVURJKSA-M,InChIKey,1D,N,Y
+2740807,58817,""InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2"",InChI,1D,N,Y
+2740806,58817,WLOKFRZXOVZGIN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740808,58817,CSCCCC(O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740810,58828,""InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2"",InChI,1D,N,Y
+2740809,58828,CSCCC(=O)C(=O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2740811,58828,HKEAOVFNWRDVAJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740814,58831,NMUOATVLLQEYHI-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740812,58831,[O-]C(=O)CC(=N)C([O-])=O,SMILES,1D,N,Y
+2740813,58831,""InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-2"",InChI,1D,N,Y
+2740816,58835,CSCCCCCCCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2740817,58835,""InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2740815,58835,GYYOKOIBHIWNHE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740631,58227,[NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740630,58227,""InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1"",InChI,1D,N,Y
+2740635,58229,""InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2"",InChI,1D,N,Y
+2740634,58229,[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1,SMILES,1D,N,Y
+2740633,58229,PTGHKNQEZNRQKY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740636,58231,""InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2740637,58231,PCDQPRRSZKQHHS-XVFCMESISA-K,InChIKey,1D,N,Y
+2740638,58231,Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2740639,58240,BNNVVTQUWNGKPH-ZROIWOOFSA-M,InChIKey,1D,N,Y
+2740640,58240,""InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9-"",InChI,1D,N,Y
+2740641,58240,Oc1ccc(cc1)\C=C1OC(=O)C(=C/1[O-])c1ccc(O)cc1,SMILES,1D,N,Y
+2740642,58247,""InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2740644,58247,O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740643,58247,NBSCHQHZLSJFNQ-VFUOTHLCSA-L,InChIKey,1D,N,Y
+2740645,58274,""InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1"",InChI,1D,N,Y
+2740647,58274,PJRXVIJAERNUIP-VKHMYHEASA-L,InChIKey,1D,N,Y
+2740646,58274,[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740884,59111,DQTMTQZSOJMZSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740883,59111,CCCCCCCCCCCCCCCc1cccc(O)c1O,SMILES,1D,N,Y
+2740882,59111,""InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3"",InChI,1D,N,Y
+2740887,59122,CJNZAXGUTKBIHP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740886,59122,[O-]C(=O)c1ccccc1I,SMILES,1D,N,Y
+2740885,59122,""InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1"",InChI,1D,N,Y
+2740889,59131,NKBASRXWGAGQDP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740890,59131,""InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1"",InChI,1D,N,Y
+2740888,59131,Oc1ccc(Cl)cc1C([O-])=O,SMILES,1D,N,Y
+2740891,59159,SCWPFSIZUZUCCE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740893,59159,CC(C)C1=CCC(=C)CC1,SMILES,1D,N,Y
+2740892,59159,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3"",InChI,1D,N,Y
+2740894,59169,""InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1"",InChI,1D,N,Y
+2740521,57803,NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2740524,57804,UQDJGEHQDNVPGU-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2740523,57804,[NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2740649,58283,C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O,SMILES,1D,N,Y
+2740650,58283,""InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2740648,58283,DATWFRMXXZBEPM-DJVIQRSOSA-L,InChIKey,1D,N,Y
+2740652,58284,[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O,SMILES,1D,N,Y
+2740651,58284,""InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1"",InChI,1D,N,Y
+2740653,58284,RDRDHXDYMGUCKE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740654,58285,AOKQNZVJJXPUQA-KQYNXXCUSA-M,InChIKey,1D,N,Y
+2740656,58285,""InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2740655,58285,C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12,SMILES,1D,N,Y
+2740657,58286,""InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1"",InChI,1D,N,Y
+2740659,58286,CSCCS([O-])(=O)=O,SMILES,1D,N,Y
+2740658,58286,FGMRHOCVEPGURB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740661,58290,[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740662,58290,""InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2740660,58290,PHDOXVGRXXAYEB-VJANTYMQSA-O,InChIKey,1D,N,Y
+2740664,58296,Cc1ncsc1CCOP([O-])([O-])=O,SMILES,1D,N,Y
+2740663,58296,OCYMERZCMYJQQO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740819,58838,""InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1"",InChI,1D,N,Y
+2740896,59169,[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1,SMILES,1D,N,Y
+2740895,59169,ANFSNXAXVLRZCG-RSAXXLAASA-N,InChIKey,1D,N,Y
+2740898,59182,Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C,SMILES,1D,N,Y
+2740899,59182,LBARATORRVNNQM-RSAXXLAASA-N,InChIKey,1D,N,Y
+2740897,59182,""InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m0./s1"",InChI,1D,N,Y
+2740900,59183,Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C,SMILES,1D,N,Y
+2740901,59183,""InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m1./s1"",InChI,1D,N,Y
+2740902,59183,LBARATORRVNNQM-XFULWGLBSA-N,InChIKey,1D,N,Y
+2740903,59186,[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC,SMILES,1D,N,Y
+2740904,59186,""InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m1./s1"",InChI,1D,N,Y
+2740905,59186,FJTKCFSPYUMXJB-UNTBIKODSA-N,InChIKey,1D,N,Y
+2740522,57804,""InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1"",InChI,1D,N,Y
+2740525,57806,""InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1"",InChI,1D,N,Y
+2740526,57806,CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2740527,57806,LPADIYKTUSHKJJ-RXKPRGQLSA-J,InChIKey,1D,N,Y
+2740529,57817,OTKJDMGTUTTYMP-ZWKOTPCHSA-O,InChIKey,1D,N,Y
+2740528,57817,""InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1"",InChI,1D,N,Y
+2740530,57817,CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO,SMILES,1D,N,Y
+2740531,57831,""InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1"",InChI,1D,N,Y
+2740533,57831,PXLGNXWMKNZOAA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740532,57831,OCC1COP([O-])(=O)O1,SMILES,1D,N,Y
+2740536,57839,""InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1"",InChI,1D,N,Y
+2740535,57839,CNLFCQPCBQQMHK-XINAWCOVSA-M,InChIKey,1D,N,Y
+2740534,57839,OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O,SMILES,1D,N,Y
+2740539,57844,CSCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2740537,57844,""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"",InChI,1D,N,Y
+2740538,57844,FFEARJCKVFRZRR-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2740542,57871,OROGSEYTTFOCAN-DNJOTXNNSA-O,InChIKey,1D,N,Y
+2740540,57871,""InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1"",InChI,1D,N,Y
+2740541,57871,[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45,SMILES,1D,N,Y
+2740544,57874,""InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1"",InChI,1D,N,Y
+2740543,57874,PLJAVYDLNJODGD-VMQOHUEUSA-L,InChIKey,1D,N,Y
+2740545,57874,OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740547,57877,CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2740548,57877,DZTHIGRZJZPRDV-GFCCVEGCSA-M,InChIKey,1D,N,Y
+2740546,57877,""InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1"",InChI,1D,N,Y
+2740551,57896,CC(C)OP([O-])(=O)OC(C)C,SMILES,1D,N,Y
+2740665,58296,""InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2"",InChI,1D,N,Y
+2740666,58331,""InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-3/b14-9+,15-11+"",InChI,1D,N,Y
+2740668,58331,QIOOKVHMPPJVHS-YFVJMOTDSA-K,InChIKey,1D,N,Y
+2740667,58331,CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O,SMILES,1D,N,Y
+2740671,58334,CUAGXVQIGHFUSI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740670,58334,C#[N+]C1CCCCC1,SMILES,1D,N,Y
+2740669,58334,""InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1"",InChI,1D,N,Y
+2740672,58339,GACDQMDRPRGCTN-KQYNXXCUSA-J,InChIKey,1D,N,Y
+2740673,58339,""InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2740674,58339,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O,SMILES,1D,N,Y
+2740676,58357,""InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1"",InChI,1D,N,Y
+2740675,58357,[NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2740677,58357,YSMODUONRAFBET-UHNVWZDZSA-O,InChIKey,1D,N,Y
+2740678,58369,""InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2740679,58369,Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2740680,58369,UJLXYODCHAELLY-XLPZGREQSA-K,InChIKey,1D,N,Y
+2740681,58373,""InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+"",InChI,1D,N,Y
+2740820,58838,DCAZOLWWPLSROK-DXHGDTBASA-L,InChIKey,1D,N,Y
+2740818,58838,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2740821,58843,CSCCCCCCCC(NO)C([O-])=O,SMILES,1D,N,Y
+2740823,58843,DPWLWTOLQTUIJL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740822,58843,""InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1"",InChI,1D,N,Y
+2740824,58847,""InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1"",InChI,1D,N,Y
+2740825,58847,PBLLFERESQOVTJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740826,58847,CSCCCCCC(N(O)O)C([O-])=O,SMILES,1D,N,Y
+2740827,58856,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*],SMILES,1D,N,Y
+2740829,58875,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O,SMILES,1D,N,Y
+2740828,58875,DGABKXLVXPYZII-SIBKNCMHSA-M,InChIKey,1D,N,Y
+2740830,58875,""InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1"",InChI,1D,N,Y
+2740550,57896,WZPMZMCZAGFKOC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740549,57896,""InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1"",InChI,1D,N,Y
+2740555,57925,""InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1"",InChI,1D,N,Y
+2740556,57925,RWSXRVCMGQZWBV-WDSKDSINSA-M,InChIKey,1D,N,Y
+2740557,57925,[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],SMILES,1D,N,Y
+2740683,58373,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O,SMILES,1D,N,Y
+2740682,58373,VEPICJBQCOUQPI-IRVXXIIISA-M,InChIKey,1D,N,Y
+2740684,58375,""InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1"",InChI,1D,N,Y
+2740685,58375,PMMYEEVYMWASQN-DMTCNVIQSA-N,InChIKey,1D,N,Y
+2740686,58375,O[C@H]1C[NH2+][C@@H](C1)C([O-])=O,SMILES,1D,N,Y
+2740689,58379,MTAVTRZTGFLKSC-MDXCLUIBSA-O,InChIKey,1D,N,Y
+2740687,58379,""InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1"",InChI,1D,N,Y
+2740831,58883,OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c([O-])c3=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740833,58893,""InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1"",InChI,1D,N,Y
+2740834,58893,C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O,SMILES,1D,N,Y
+2740832,58893,CJLVUWULFKHGFB-NZCAJUPMSA-F,InChIKey,1D,N,Y
+2740835,58901,""InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1"",InChI,1D,N,Y
+2740837,58901,COC1=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)=CC=C1O,SMILES,1D,N,Y
+2740836,58901,JZRAOXRUPYISEN-MOEPPVLCSA-L,InChIKey,1D,N,Y
+2740838,58903,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*],SMILES,1D,N,Y
+2740442,57481,O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2740438,57478,[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O,SMILES,1D,N,Y
+2740440,57481,PGAVKCOVUIYSFO-XVFCMESISA-K,InChIKey,1D,N,Y
+2740441,57481,""InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2740444,57508,QRDCEYBRRFPBMZ-IUYQGCFVSA-L,InChIKey,1D,N,Y
+2740445,57508,OC[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2740443,57508,""InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1"",InChI,1D,N,Y
+2740446,57511,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740558,57928,""InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1"",InChI,1D,N,Y
+2740688,58379,[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12,SMILES,1D,N,Y
+2740692,58381,""InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-5/t5-,6?,8-,9-,12-/m1/s1"",InChI,1D,N,Y
+2740691,58381,FNEVPPRBJBZTAF-MDSCUQPFSA-I,InChIKey,1D,N,Y
+2740690,58381,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2740694,58389,C[NH+](C)C,SMILES,1D,N,Y
+2740695,58389,InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1,InChI,1D,N,Y
+2740693,58389,GETQZCLCWQTVFV-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2740698,58392,""InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2740697,58392,RWHOZGRAXYWRNX-VFUOTHLCSA-J,InChIKey,1D,N,Y
+2740696,58392,O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O,SMILES,1D,N,Y
+2740699,58423,ZQLQOXLUCGXKHS-MKTQLATLSA-L,InChIKey,1D,N,Y
+2740839,58912,OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740840,58912,""InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1"",InChI,1D,N,Y
+2740841,58912,WTWWJFYJOBVFTF-KTEHMMPASA-L,InChIKey,1D,N,Y
+2740448,57511,HOKIDJSKDBPKTQ-GLXFQSAKSA-M,InChIKey,1D,N,Y
+2740447,57511,""InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11-,14-/m1/s1"",InChI,1D,N,Y
+2740451,57516,BQKCYOXFBVKBDA-DYNITIQCSA-L,InChIKey,1D,N,Y
+2740449,57516,[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1,SMILES,1D,N,Y
+2740450,57516,""InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1"",InChI,1D,N,Y
+2740453,57520,""InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2740560,57928,WEPBGSIAWZTEJR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740559,57928,COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2740562,57934,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740563,57934,HHJTWTPUPVQKNA-PIIMIWFASA-O,InChIKey,1D,N,Y
+2740561,57934,""InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1"",InChI,1D,N,Y
+2740565,57950,CEVCRLBFUJAKOG-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2740564,57950,""InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1"",InChI,1D,N,Y
+2740566,57950,CC([NH3+])CCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2740567,57957,HEHQDWUWJVPREQ-XQJZMFRCSA-L,InChIKey,1D,N,Y
+2740569,57957,""InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1"",InChI,1D,N,Y
+2740568,57957,CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O,SMILES,1D,N,Y
+2740570,57962,""InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2740571,57962,Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1,SMILES,1D,N,Y
+2740572,57962,BTIWPBKNTZFNRI-XLPZGREQSA-L,InChIKey,1D,N,Y
+2740573,57969,C=1NC=C(CC([O-])=O)N1,SMILES,1D,N,Y
+2740575,57969,PRJKNHOMHKJCEJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740574,57969,""InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1"",InChI,1D,N,Y
+2740578,57986,""InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1"",InChI,1D,N,Y
+2740576,57986,AUNGANRZJHBGPY-SCRDCRAPSA-M,InChIKey,1D,N,Y
+2740577,57986,Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,SMILES,1D,N,Y
+2740581,57994,[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl,SMILES,1D,N,Y
+2740580,57994,STOSPPMGXZPHKP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2740579,57994,InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2,InChI,1D,N,Y
+2740582,58001,[NH3+]C[*],SMILES,1D,N,Y
+2740583,58018,[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O,SMILES,1D,N,Y
+2740584,58018,""InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1"",InChI,1D,N,Y
+2740585,58018,RMPHWTMYCVTPKB-QZQIFXBMSA-K,InChIKey,1D,N,Y
+2740587,58031,CJCSNWWKPUXVRD-MLWJPKLSSA-N,InChIKey,1D,N,Y
+2740588,58031,[NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O,SMILES,1D,N,Y
+2740586,58031,""InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1"",InChI,1D,N,Y
+2740701,58423,""InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1"",InChI,1D,N,Y
+2740700,58423,[H][C@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2740702,58439,""InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2740704,58439,HSCJRCZFDFQWRP-LNYDKVEPSA-L,InChIKey,1D,N,Y
+2740703,58439,OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2740707,58448,XUIIKFGFIJCVMT-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2740846,58928,""InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2740845,58928,[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740844,58928,NRXIKWMTVXPVEF-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2740848,58969,COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC,SMILES,1D,N,Y
+2740849,58969,FYJKTYLNKCUCLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740847,58969,""InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)"",InChI,1D,N,Y
+2740852,58980,""InChI=1S/C13H14N6O10/c20-10(15-5-11(21)16-6-12(22)23)1-2-14-13-8(18(26)27)3-7(17(24)25)4-9(13)19(28)29/h3-4,14H,1-2,5-6H2,(H,15,20)(H,16,21)(H,22,23)"",InChI,1D,N,Y
+2740850,58980,OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2740851,58980,GDKHLUDEBZXPQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740855,58994,O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2740853,58994,""InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1"",InChI,1D,N,Y
+2740854,58994,OFUMQWOJBVNKLR-NQQJLSKUSA-N,InChIKey,1D,N,Y
+2740858,59019,""InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3"",InChI,1D,N,Y
+2740857,59019,QCOGKXLOEWLIDC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740856,59019,CCCCNC,SMILES,1D,N,Y
+2740861,59040,AHEVKYYGXVEWNO-UEPZRUIBSA-N,InChIKey,1D,N,Y
+2740859,59040,[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C,SMILES,1D,N,Y
+2740860,59040,""InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1"",InChI,1D,N,Y
+2740862,59049,UPOHJPYGIYINKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740864,59049,Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2740863,59049,""InChI=1S/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H"",InChI,1D,N,Y
+2740865,59056,PFGGLNMBUNROLG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740454,57520,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740452,57520,IMXSCCDUAFEIOE-RITPCOANSA-N,InChIKey,1D,N,Y
+2740456,57538,KYOBSHFOBAOFBF-XVFCMESISA-K,InChIKey,1D,N,Y
+2740455,57538,""InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2740457,57538,O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O,SMILES,1D,N,Y
+2740458,57549,OVEAWSPZRGBTSS-LLVKDONJSA-L,InChIKey,1D,N,Y
+2740459,57549,[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2740460,57549,""InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m1/s1"",InChI,1D,N,Y
+2740461,57566,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1,SMILES,1D,N,Y
+2740462,57566,NCMVOABPESMRCP-SHYZEUOFSA-L,InChIKey,1D,N,Y
+2740463,57566,""InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1"",InChI,1D,N,Y
+2740464,57575,O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O,SMILES,1D,N,Y
+2740706,58448,""InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1"",InChI,1D,N,Y
+2740705,58448,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O,SMILES,1D,N,Y
+2740710,58462,""InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1"",InChI,1D,N,Y
+2740709,58462,DGGUVLXVLHAAGT-XINAWCOVSA-J,InChIKey,1D,N,Y
+2740708,58462,Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2740712,58479,[O-]C(=O)CNC=[NH2+],SMILES,1D,N,Y
+2740711,58479,""InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)"",InChI,1D,N,Y
+2740713,58479,LLKCTZRWBHOKFF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740714,58511,""InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1"",InChI,1D,N,Y
+2740716,58511,NPYQJIHHTGFBLN-STHAYSLISA-L,InChIKey,1D,N,Y
+2740715,58511,C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2740717,58514,VWXQFHJBQHTHMK-LURJTMIESA-M,InChIKey,1D,N,Y
+2740866,59056,C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12,SMILES,1D,N,Y
+2740867,59056,""InChI=1S/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)"",InChI,1D,N,Y
+2740870,59069,[H]C(=Cc1ccccc1C#N)C(O)=O,SMILES,1D,N,Y
+2740869,59069,""InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)"",InChI,1D,N,Y
+2740868,59069,HQVOPXGNHGTKOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740872,59070,""InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/p-1"",InChI,1D,N,Y
+2740871,59070,[H]C(=Cc1ccccc1C#N)C([O-])=O,SMILES,1D,N,Y
+2740873,59070,HQVOPXGNHGTKOD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740876,59078,COc1cc(C=CC)c(C)cc1O,SMILES,1D,N,Y
+2740874,59078,""InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4-7,12H,1-3H3"",InChI,1D,N,Y
+2740875,59078,ROPDJRAWLOUVFU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740878,59083,HHZIHDLTDXMWGF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740879,59083,COc1c(O)ccc(C=CC)c1C,SMILES,1D,N,Y
+2740877,59083,""InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4-7,12H,1-3H3"",InChI,1D,N,Y
+2740466,57575,""InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1"",InChI,1D,N,Y
+2740468,57581,COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O,SMILES,1D,N,Y
+2740467,57581,LVVKXRQZSRUVPY-HNNXBMFYSA-O,InChIKey,1D,N,Y
+2740469,57581,""InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1"",InChI,1D,N,Y
+2740470,57603,[NH3+]CCO,SMILES,1D,N,Y
+2740471,57603,HZAXFHJVJLSVMW-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2740472,57603,""InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1"",InChI,1D,N,Y
+2740473,57610,C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O,SMILES,1D,N,Y
+2740465,57575,BMRSEYFENKXDIS-OTCYKTEZSA-M,InChIKey,1D,N,Y
+2740591,58037,""InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1"",InChI,1D,N,Y
+2740589,58037,NVZJDPXVSWFFJJ-YXDKPKCJSA-O,InChIKey,1D,N,Y
+2740590,58037,CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O,SMILES,1D,N,Y
+2740593,58065,FFFHZYDWPBMWHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740595,58065,[NH3+]C(CCS)C([O-])=O,SMILES,1D,N,Y
+2740594,58065,""InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)"",InChI,1D,N,Y
+2741099,60037,CXQWRCVTCMQVQX-GJZGRUSLSA-M,InChIKey,1D,N,Y
+2741102,60041,BJBUEDPLEOHJGE-DMTCNVIQSA-N,InChIKey,1D,N,Y
+2741103,60041,""InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1"",InChI,1D,N,Y
+2741010,59497,""InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1"",InChI,1D,N,Y
+2741011,59497,[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2741015,59501,""InChI=1S/C34H58N2O23/c1-8-19(43)28(58-32-16(36-12(5)40)23(47)21(45)14(7-38)55-32)29(30(50)51-8)59-34-25(49)27(18(42)10(3)53-34)57-33-24(48)26(17(41)9(2)52-33)56-31-15(35-11(4)39)22(46)20(44)13(6-37)54-31/h8-10,13-34,37-38,41-50H,6-7H2,1-5H3,(H,35,39)(H,36,40)/t8-,9-,10-,13+,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1"",InChI,1D,N,Y
+2741014,59501,UFZYIWVCBVWJRY-UKEZEHJMSA-N,InChIKey,1D,N,Y
+2741013,59501,C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O,SMILES,1D,N,Y
+2741017,59531,C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O,SMILES,1D,N,Y
+2741101,60041,O[C@@H]1CC[NH2+][C@@H]1C([O-])=O,SMILES,1D,N,Y
+2741105,60051,""InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1"",InChI,1D,N,Y
+2741104,60051,[H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2741106,60051,BYHJHXPTQMMKCA-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2741108,60066,""InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3"",InChI,1D,N,Y
+2740951,59309,[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2740954,59313,MTRKLCPYSIHRAV-PWKVCJBYSA-N,InChIKey,1D,N,Y
+2740953,59313,""InChI=1S/C32H55NO22/c1-7-15(37)20(42)26(28(46)47-7)54-29-13(33-11(5)35)24(18(40)12(6-34)51-29)52-31-23(45)25(17(39)10(4)49-31)53-32-27(21(43)16(38)9(3)50-32)55-30-22(44)19(41)14(36)8(2)48-30/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1"",InChI,1D,N,Y
+2740955,59313,C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740956,59323,C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740957,59323,DQBUFOBAJUADCX-MPSBIIHJSA-N,InChIKey,1D,N,Y
+2741016,59531,""InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1"",InChI,1D,N,Y
+2741018,59531,QNHKLTYSDLGJSR-GQPBWUKJSA-L,InChIKey,1D,N,Y
+2741021,59541,GEHSZWRGPHDXJO-NALJQGANSA-J,InChIKey,1D,N,Y
+2741019,59541,""InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1"",InChI,1D,N,Y
+2741020,59541,C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2741022,59606,[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2741107,60066,COc1cc(ccc1N=C=O)[N+]([O-])=O,SMILES,1D,N,Y
+2741109,60066,VOTZJLLPYYCZRY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741111,60069,""InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3"",InChI,1D,N,Y
+2741110,60069,CCCOC(=O)c1ccccc1C(=O)OCCC,SMILES,1D,N,Y
+2741112,60069,MQHNKCZKNAJROC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741113,60075,""InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1"",InChI,1D,N,Y
+2741115,60075,AQNDDEOPVVGCPG-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2740912,59231,""InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1"",InChI,1D,N,Y
+2740913,59231,GDMSQBJBTLPLHL-KYJAOBSUSA-N,InChIKey,1D,N,Y
+2740958,59323,""InChI=1S/C52H88N2O34/c1-11-24(59)32(67)41(45(73)74-11)85-51-42(33(68)25(60)14(4)79-51)86-46-21(53-18(8)56)38(28(63)16(6)75-46)82-49-37(72)40(29(64)17(7)77-49)84-50-44(35(70)27(62)13(3)78-50)88-52-43(34(69)26(61)15(5)80-52)87-47-22(54-19(9)57)39(30(65)20(10-55)81-47)83-48-36(71)31(66)23(58)12(2)76-48/h11-17,20-52,55,58-73H,10H2,1-9H3,(H,53,56)(H,54,57)/t11-,12-,13-,14-,15-,16-,17-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-/m0/s1"",InChI,1D,N,Y
+2741023,59606,InChI=1S/6ClH.2Na.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6,InChI,1D,N,Y
+2741024,59606,QGFSULIVEYGQQY-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2741027,59636,PVRNLLQYWFCITI-YRZCAKCQSA-N,InChIKey,1D,N,Y
+2741025,59636,CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC(C)CCCCCCCCCC,SMILES,1D,N,Y
+2741114,60075,COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1,SMILES,1D,N,Y
+2741116,60076,COc1cc(cc(OC)c1O)\C=C\C(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2741118,60076,PYUYAAQFJLICNF-MXWIPWLSSA-N,InChIKey,1D,N,Y
+2741117,60076,""InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1"",InChI,1D,N,Y
+2741119,60083,GACTWZZMVMUKNG-DPYQTVNSSA-L,InChIKey,1D,N,Y
+2741121,60083,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2741120,60083,""InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1"",InChI,1D,N,Y
+2741124,60095,""InChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1"",InChI,1D,N,Y
+2741123,60095,C[C@@H](CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)OS([O-])(=O)=O,SMILES,1D,N,Y
+2741122,60095,XRERNRFGEDFLDC-ZPVGBEQKSA-M,InChIKey,1D,N,Y
+2740959,59334,""InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1"",InChI,1D,N,Y
+2740961,59334,OFZCIYFFPZCNJE-GFCCVEGCSA-N,InChIKey,1D,N,Y
+2740960,59334,CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C,SMILES,1D,N,Y
+2740962,59355,""InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1"",InChI,1D,N,Y
+2740964,59355,TUXVLTYUDHJDAL-PNAWNUGTSA-N,InChIKey,1D,N,Y
+2740963,59355,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741026,59636,""InChI=1S/C81H147O43P/c1-4-6-8-10-12-14-15-16-17-18-20-24-28-32-50(86)109-38-43(113-51(87)33-29-25-21-23-27-31-42(3)30-26-22-19-13-11-9-7-5-2)39-112-125(107,108)124-75-71(120-77-68(104)58(94)52(88)44(34-82)114-77)65(101)62(98)66(102)72(75)121-79-70(106)61(97)57(93)49(119-79)40-110-76-67(103)60(96)56(92)48(118-76)41-111-80-73(63(99)54(90)46(36-84)116-80)123-81-74(64(100)55(91)47(37-85)117-81)122-78-69(105)59(95)53(89)45(35-83)115-78/h42-49,52-85,88-106H,4-41H2,1-3H3,(H,107,108)/t42?,43?,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81-/m1/s1"",InChI,1D,N,Y
+2741029,59684,OC(=O)C(c1ccccc1)C1(O)CCCC1,SMILES,1D,N,Y
+2741030,59684,MHVVPVXRMHIATI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741028,59684,""InChI=1S/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)"",InChI,1D,N,Y
+2741031,59688,SKYSRIRYMSLOIN-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2741033,59688,""InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m0/s1"",InChI,1D,N,Y
+2741032,59688,CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1,SMILES,1D,N,Y
+2741151,60222,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2741153,60222,""InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)19-12-13-28-74-58(100)39-17-14-18-40(30-39)69(70,71)72)65(107)75-32-49(90)78-46(29-38-15-10-9-11-16-38)63(105)81-44(22-26-51(93)94)62(104)84-54(33(2)3)66(108)82-42(20-24-48(73)89)60(102)80-43(21-25-50(91)92)61(103)83-45(68(110)111)23-27-52(95)96/h9-11,14-18,30,33-36,41-47,54-56,87H,8,12-13,19-29,31-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1"",InChI,1D,N,Y
+2741152,60222,VMKAUIBDHXBKFC-NWJDGMQSSA-N,InChIKey,1D,N,Y
+2740965,59371,QFMCJDANIUEKGZ-DPZNFSIDSA-N,InChIKey,1D,N,Y
+2740967,59371,""InChI=1S/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1"",InChI,1D,N,Y
+2741036,59723,CC=CS,SMILES,1D,N,Y
+2741034,59723,RIZGKEIRSQLIBK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741038,59735,""InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H"",InChI,1D,N,Y
+2741039,59735,IVHBBMHQKZBJEU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741037,59735,[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1,SMILES,1D,N,Y
+2741042,59756,ADYPXRFPBQGGAH-UMYZUSPBSA-N,InChIKey,1D,N,Y
+2741040,59756,""InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1"",InChI,1D,N,Y
+2741041,59756,CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O,SMILES,1D,N,Y
+2741045,59776,LXJXRIRHZLFYRP-VKHMYHEASA-L,InChIKey,1D,N,Y
+2741035,59723,""InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3"",InChI,1D,N,Y
+2741043,59776,[H]C(=O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2741044,59776,""InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1"",InChI,1D,N,Y
+2741046,59785,[*]C(=S)S[*],SMILES,1D,N,Y
+2741049,59842,CCN1C[C@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2741128,60114,WVFKPISWLUJJIJ-LIZSDCNHSA-N,InChIKey,1D,N,Y
+2741129,60114,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2741127,60114,""InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1"",InChI,1D,N,Y
+2740966,59371,CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740969,59377,""InChI=1S/C81H142N4O24/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(87)48-61(88)84-60(47-58-44-41-40-42-45-58)76(95)85-62(77(96)83-51(3)75(94)82-50(2)49-101-78-67(93)71(98-11)68(97-10)55(7)105-78)52(4)102-80-72(65(91)63(89)53(5)104-80)109-79-66(92)70(64(90)54(6)103-79)108-81-74(100-13)73(99-12)69(56(8)106-81)107-57(9)86/h40-42,44-45,50-56,59-60,62-74,78-81,87,89-93H,14-39,43,46-49H2,1-13H3,(H,82,94)(H,83,96)(H,84,88)(H,85,95)/t50-,51+,52+,53-,54-,55-,56-,59?,60+,62+,63+,64-,65+,66+,67+,68-,69+,70+,71-,72+,73+,74-,78?,79-,80?,81-/m0/s1"",InChI,1D,N,Y
+2740970,59377,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O,SMILES,1D,N,Y
+2740968,59377,HIPHWDZPUSZGPV-FIUKSXRLSA-N,InChIKey,1D,N,Y
+2740972,59379,AIBPKQGGGUHZAL-FNVCDFCISA-N,InChIKey,1D,N,Y
+2740973,59379,C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741140,60150,RPYSFYBAYJBKCR-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2741141,60150,Cl[Pd--](Cl)(Cl)Cl,SMILES,1D,N,Y
+2741139,60150,InChI=1S/4ClH.Pd/h4*1H;/q;;;;+2/p-4,InChI,1D,N,Y
+2741144,60207,[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2741143,60207,""InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1"",InChI,1D,N,Y
+2741142,60207,LMTGTTLGDUACSJ-ZUHYCWGWSA-J,InChIKey,1D,N,Y
+2741147,60210,CZAKJJUNKNPTTO-AJFJRRQVSA-N,InChIKey,1D,N,Y
+2741146,60210,""InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1"",InChI,1D,N,Y
+2741145,60210,[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O,SMILES,1D,N,Y
+2740915,59232,""InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1"",InChI,1D,N,Y
+2740917,59232,GDMSQBJBTLPLHL-XLWDNPENSA-N,InChIKey,1D,N,Y
+2741047,59842,XFDJYSQDBULQSI-QFIPXVFZSA-N,InChIKey,1D,N,Y
+2741048,59842,""InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m0/s1"",InChI,1D,N,Y
+2741154,60229,""InChI=1S/C63H95ClN14O25/c1-8-31(4)51(77-62(101)52(33(6)79)78-53(92)32(5)68-54(93)36(16-12-13-25-66-44(82)28-64)71-59(98)42(27-49(90)91)69-34(7)80)60(99)67-29-45(83)70-41(26-35-14-10-9-11-15-35)58(97)73-39(19-23-47(86)87)57(96)76-50(30(2)3)61(100)74-37(17-21-43(65)81)55(94)72-38(18-22-46(84)85)56(95)75-40(63(102)103)20-24-48(88)89/h9-11,14-15,30-33,36-42,50-52,79H,8,12-13,16-29H2,1-7H3,(H2,65,81)(H,66,82)(H,67,99)(H,68,93)(H,69,80)(H,70,83)(H,71,98)(H,72,94)(H,73,97)(H,74,100)(H,75,95)(H,76,96)(H,77,101)(H,78,92)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,50-,51-,52-/m0/s1"",InChI,1D,N,Y
+2741155,60229,GCJUPWXYBKQRJZ-JONZXZGTSA-N,InChIKey,1D,N,Y
+2741156,60229,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2740971,59379,""InChI=1S/C96H161N3O67/c1-19-40(109)52(121)61(130)85(138-19)164-79-58(127)43(112)20(2)139-92(79)159-75-66(135)90(145-26(8)69(75)154-87-63(132)54(123)47(116)32(14-101)151-87)157-72-38(98-29(11)107)83(148-35(17-104)50(72)119)163-78-57(126)42(111)24(6)143-96(78)166-81-60(129)45(114)22(4)141-94(81)161-76-67(136)91(146-27(9)70(76)155-88-64(133)55(124)48(117)33(15-102)152-88)158-73-39(99-30(12)108)84(149-36(18-105)51(73)120)162-77-56(125)41(110)23(5)142-95(77)165-80-59(128)44(113)21(3)140-93(80)160-74-65(134)89(156-71-37(97-28(10)106)82(137)147-34(16-103)49(71)118)144-25(7)68(74)153-86-62(131)53(122)46(115)31(13-100)150-86/h19-27,31-96,100-105,109-137H,13-18H2,1-12H3,(H,97,106)(H,98,107)(H,99,108)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1"",InChI,1D,N,Y
+2740975,59380,UVDPDRXNCSPPTD-RDKSZZMGSA-N,InChIKey,1D,N,Y
+2740976,59380,""InChI=1S/C92H160N4O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-60(97)49-62(98)95-61(48-59-45-42-41-43-46-59)84(109)96-63(85(110)94-52(3)83(108)93-51(2)50-118-87-72(107)77(115-12)75(114-11)58(9)122-87)53(4)119-92-81(66(101)64(99)54(5)121-92)128-89-71(106)76(65(100)55(6)120-89)126-90-80(117-14)70(105)74(57(8)124-90)125-88-68(103)67(102)78(82(129-88)86(111)112)127-91-79(116-13)69(104)73(113-10)56(7)123-91/h41-43,45-46,51-58,60-61,63-82,87-92,97,99-107H,15-40,44,47-50H2,1-14H3,(H,93,108)(H,94,110)(H,95,98)(H,96,109)(H,111,112)/t51-,52+,53+,54-,55-,56-,57-,58-,60?,61+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80-,81+,82-,87?,88+,89-,90-,91-,92?/m0/s1"",InChI,1D,N,Y
+2741132,60116,""InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)"",InChI,1D,N,Y
+2741130,60116,NC(=O)C1CCCNC1,SMILES,1D,N,Y
+2741131,60116,BVOCPVIXARZNQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741133,60129,O[C@H]1C=CC=C[C@]1(O)C([O-])=O,SMILES,1D,N,Y
+2741134,60129,""InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1"",InChI,1D,N,Y
+2741135,60129,PUCYIVFXTPWJDD-CAHLUQPWSA-M,InChIKey,1D,N,Y
+2741137,60131,PUCYIVFXTPWJDD-VDTYLAMSSA-M,InChIKey,1D,N,Y
+2741136,60131,""InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m1/s1"",InChI,1D,N,Y
+2741138,60131,O[C@@H]1C=CC=C[C@@]1(O)C([O-])=O,SMILES,1D,N,Y
+2740974,59380,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O,SMILES,1D,N,Y
+2740977,59385,""InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1"",InChI,1D,N,Y
+2740978,59385,UMBVAPCONCILTL-MRHIQRDNSA-N,InChIKey,1D,N,Y
+2740979,59385,[H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C,SMILES,1D,N,Y
+2741051,59862,Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45,SMILES,1D,N,Y
+2741052,59862,OIJOFEMANOKQAR-VRVMWUCTSA-N,InChIKey,1D,N,Y
+2741050,59862,""InChI=1S/C38H51NO4.ClH/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2;/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3;1H/t30-,31+,33-,37-,38-;/m0./s1"",InChI,1D,N,Y
+2741149,60220,DHWNMDVNDOCCPW-UPENWAIDSA-N,InChIKey,1D,N,Y
+2741148,60220,[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O,SMILES,1D,N,Y
+2741150,60220,""InChI=1S/C26H45NO21/c1-6(32)27-11-20(46-25-17(38)16(37)12(33)7(2-28)44-25)13(34)9(4-30)43-24(11)47-22-15(36)10(5-31)45-26(19(22)40)48-21-14(35)8(3-29)42-23(41)18(21)39/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23?,24+,25+,26+/m1/s1"",InChI,1D,N,Y
+2740916,59232,[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2740918,59242,FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl,SMILES,1D,N,Y
+2740981,59387,""InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1"",InChI,1D,N,Y
+2740980,59387,VGVHVNDLCYSGNE-DYAHILLTSA-N,InChIKey,1D,N,Y
+2740982,59387,CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O,SMILES,1D,N,Y
+2740988,59398,CC(CCOP(O)(=O)OP(O)(O)=O)C=O,SMILES,1D,N,Y
+2740987,59398,""InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h4-5H,2-3H2,1H3,(H,10,11)(H2,7,8,9)"",InChI,1D,N,Y
+2740986,59398,KIJIIIDYDGXWFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740991,59400,""InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(37-6)41-19-13(30)11(5-26)39-24(40-18-7(2)36-21(35)16(33)15(18)32)20(19)42-23-17(34)14(31)12(29)10(4-25)38-23/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1"",InChI,1D,N,Y
+2741054,59863,OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O,SMILES,1D,N,Y
+2741055,59863,PTCIWUZVDIQTOW-XDJBDKDSSA-M,InChIKey,1D,N,Y
+2741053,59863,""InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1"",InChI,1D,N,Y
+2741157,60233,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2740920,59242,""InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)"",InChI,1D,N,Y
+2740919,59242,ABOVRDBEJDIBMZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740923,59247,""InChI=1S/C19H12Cl4N2O5S.Na/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;/h1-9H,(H2,24,25,26)(H,27,28,29);/q;+1/p-1"",InChI,1D,N,Y
+2740922,59247,[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1,SMILES,1D,N,Y
+2740921,59247,NMGNJWORLGLLHQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740926,59249,RVKKLZMEZUGKOE-SHOVVSDRSA-N,InChIKey,1D,N,Y
+2740924,59249,OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740925,59249,""InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1"",InChI,1D,N,Y
+2740929,59251,""InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1"",InChI,1D,N,Y
+2740928,59251,NWIUTZDMDHAVTP-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2740990,59400,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O,SMILES,1D,N,Y
+2740989,59400,RVVSYHCMZQYVPI-KWDGXQEQSA-N,InChIKey,1D,N,Y
+2741056,59889,""InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-"",InChI,1D,N,Y
+2741057,59889,AJFKXWQDHFYKFK-UPHRSURJSA-N,InChIKey,1D,N,Y
+2741058,59889,NC(=O)N\C=C/C(=O)OO,SMILES,1D,N,Y
+2740927,59251,CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1,SMILES,1D,N,Y
+2740932,59254,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,SMILES,1D,N,Y
+2740930,59254,NWIUTZDMDHAVTP-KRWDZBQOSA-N,InChIKey,1D,N,Y
+2740931,59254,""InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1"",InChI,1D,N,Y
+2740934,59273,SRGKFVAASLQVBO-DASCVMRKSA-N,InChIKey,1D,N,Y
+2740935,59273,OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,SMILES,1D,N,Y
+2740933,59273,""InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1"",InChI,1D,N,Y
+2740936,59281,""InChI=1S/C18H32O14/c1-4-7(20)10(23)12(25)17(28-4)31-14-8(21)5(2)29-18(13(14)26)32-15-11(24)9(22)6(3-19)30-16(15)27/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1"",InChI,1D,N,Y
+2740938,59281,JAAYQVSPTAVCRE-GMGNTGKYSA-N,InChIKey,1D,N,Y
+2740937,59281,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2740941,59290,O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,SMILES,1D,N,Y
+2740940,59290,ZHPWRQIPPNZNML-NTISSMGPSA-N,InChIKey,1D,N,Y
+2740939,59290,""InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m0./s1"",InChI,1D,N,Y
+2740994,59413,""InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1"",InChI,1D,N,Y
+2740992,59413,CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2740993,59413,BWDAWKXFHWFXEQ-WNTWSFONSA-N,InChIKey,1D,N,Y
+2740995,59414,C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O,SMILES,1D,N,Y
+2740997,59414,BSOQXXWZTUDTEL-ZUYCGGNHSA-N,InChIKey,1D,N,Y
+2740996,59414,""InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1"",InChI,1D,N,Y
+2741059,59903,DODDBCGMRAFLEB-UHFFFAOYSA-R,InChIKey,1D,N,Y
+2741060,59903,""InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+4"",InChI,1D,N,Y
+2741061,59903,[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+],SMILES,1D,N,Y
+2741063,59948,""InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3"",InChI,1D,N,Y
+2741062,59948,YRAQEMCYCSSHJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741064,59948,CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21,SMILES,1D,N,Y
+2741067,59958,FQTLCLSUCSAZDY-ATGUSINASA-N,InChIKey,1D,N,Y
+2741065,59958,""InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1"",InChI,1D,N,Y
+2741066,59958,CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C,SMILES,1D,N,Y
+2740943,59293,""InChI=1S/C53H91NO44/c1-10(61)54-19-25(70)20(65)14(4-57)86-47(19)97-44-28(73)22(67)17(7-60)89-53(44)98-45-29(74)23(68)16(6-59)88-52(45)96-41-24(69)18(9-85-48-31(76)26(71)21(66)15(5-58)87-48)90-50(36(41)81)95-43-34(79)40(13(64)8-84-49-32(77)27(72)30(75)38(92-49)11(62)2-55)93-51(37(43)82)94-42-33(78)39(12(63)3-56)91-46(83)35(42)80/h11-53,55-60,62-83H,2-9H2,1H3,(H,54,61)/t11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46?,47+,48-,49-,50+,51+,52+,53+/m0/s1"",InChI,1D,N,Y
+2740944,59293,[H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2740942,59293,VRFUWCYIVPRFJK-AVHGMYRZSA-N,InChIKey,1D,N,Y
+2741000,59415,""InChI=1S/C20H32N2O15/c1-5(24)9(18(31)32)22-17(30)16-12(28)15(34-7(3)26)13(29)20(37-16)36-14-10(21-6(2)25)19(33)35-8(4-23)11(14)27/h5,8-16,19-20,23-24,27-29,33H,4H2,1-3H3,(H,21,25)(H,22,30)(H,31,32)/t5-,8-,9+,10-,11+,12-,13-,14-,15+,16+,19-,20+/m1/s1"",InChI,1D,N,Y
+2740998,59415,C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2740999,59415,YPMQJSYGGULWOU-MDGYNGSPSA-N,InChIKey,1D,N,Y
+2741003,59440,""InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1"",InChI,1D,N,Y
+2741069,59971,""InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1"",InChI,1D,N,Y
+2741068,59971,[H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2741070,59971,HRUXIQZFNLQZQA-LNASZZQASA-L,InChIKey,1D,N,Y
+2741073,59972,DPZNMIQXNXMOMU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741071,59972,CCCn1c(CO)ccc1C=O,SMILES,1D,N,Y
+2740908,59193,[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2740906,59193,LKYWXXAVLLVJAS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2740907,59193,""InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)"",InChI,1D,N,Y
+2740909,59210,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2740911,59210,""InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-,33+,34-/m0/s1"",InChI,1D,N,Y
+2740910,59210,IESOVNOGVZBLMG-BUZVEHKISA-N,InChIKey,1D,N,Y
+2740949,59303,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2740948,59303,OXXZRGFHXXHASW-HAACUUTCSA-N,InChIKey,1D,N,Y
+2740947,59303,""InChI=1S/C32H51NO27/c1-9(37)33-17-22(46)19(43)16(55-26(17)47)8-54-30(27(48)49)3-14(20(44)24(58-30)12(40)6-35)57-32(29(52)53)4-15(21(45)25(60-32)13(41)7-36)56-31(28(50)51)2-10(38)18(42)23(59-31)11(39)5-34/h10-26,34-36,38-47H,2-8H2,1H3,(H,33,37)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1"",InChI,1D,N,Y
+2741001,59440,OXNGKCPRVRBHPO-VIXGDSECSA-N,InChIKey,1D,N,Y
+2741002,59440,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2741072,59972,""InChI=1S/C9H13NO2/c1-2-5-10-8(6-11)3-4-9(10)7-12/h3-4,6,12H,2,5,7H2,1H3"",InChI,1D,N,Y
+2741075,59977,""InChI=1S/C13H21NO4/c1-13(2,3)8-14-5-4-9(10(14)6-15)12(18)11(17)7-16/h4-6,11-12,16-18H,7-8H2,1-3H3"",InChI,1D,N,Y
+2741076,59977,SCHOZSZMRGHVKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741074,59977,CC(C)(C)Cn1ccc(C(O)C(O)CO)c1C=O,SMILES,1D,N,Y
+2741078,59978,""InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H"",InChI,1D,N,Y
+2741077,59978,[H]C(=O)c1ccc[nH]1,SMILES,1D,N,Y
+2741079,59978,ZSKGQVFRTSEPJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741081,59984,DSLRVRBSNLHVBH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741082,59984,""InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2"",InChI,1D,N,Y
+2741080,59984,OCc1ccc(CO)o1,SMILES,1D,N,Y
+2741085,59989,C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@@H]1O,SMILES,1D,N,Y
+2741083,59989,""InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6-,7-,8-,9+,10+,11+,12-/m1/s1"",InChI,1D,N,Y
+2741084,59989,QVRWXXYMZHICKL-VEYXNZIISA-N,InChIKey,1D,N,Y
+2741087,60016,COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1,SMILES,1D,N,Y
+2741086,60016,HRGUSFBJBOKSML-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2740914,59231,[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2740952,59309,""InChI=1S/C87H151N3O83P4/c1-17(100)90-35-45(116)37(108)25(8-95)149-75(35)165-70-54(125)63(160-78-53(124)47(118)39(110)27(10-97)151-78)29(12-99)153-83(70)166-69-49(120)40(111)28(11-98)152-82(69)162-66-42(113)31(15-147-76-51(122)46(117)38(109)26(9-96)150-76)155-79(55(66)126)163-68-57(128)81(159-61(72(68)172-176(139,140)141)23(106)13-145-77-52(123)48(119)50(121)58(157-77)19(102)4-91)164-67-56(127)80(158-60(21(104)6-93)71(67)171-175(136,137)138)161-65-24(167-87(85(131)132)2-18(101)36(107)59(168-87)20(103)5-92)3-86(84(129)130,169-62(65)22(105)7-94)148-16-32-64(170-174(133,134)135)44(115)34(89)73(156-32)146-14-30-41(112)43(114)33(88)74(154-30)173-177(142,143)144/h18-83,91-99,101-128H,2-16,88-89H2,1H3,(H,90,100)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)(H2,139,140,141)(H2,142,143,144)/t18-,19+,20-,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,86-,87-/m1/s1"",InChI,1D,N,Y
+2740950,59309,PTAHWKCXLUVZPO-QFNIELJZSA-N,InChIKey,1D,N,Y
+2741004,59455,COC(C)C[197Hg]Cl,SMILES,1D,N,Y
+2741006,59455,""InChI=1S/C4H9O.ClH.Hg/c1-4(2)5-3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1/i;;1-4"",InChI,1D,N,Y
+2741005,59455,XVUKSLOWICFXTO-WUYZZQIKSA-M,InChIKey,1D,N,Y
+2741007,59468,WEQAYVWKMWHEJO-NSHDSACASA-N,InChIKey,1D,N,Y
+2741088,60016,""InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1"",InChI,1D,N,Y
+2741090,60023,JYKWMJBUIXNJOG-QEWSFFBISA-I,InChIKey,1D,N,Y
+2741091,60023,""InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-5/t15-,16-,17+,22+,23+,24-,29+/m0/s1"",InChI,1D,N,Y
+2741089,60023,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O,SMILES,1D,N,Y
+2741097,60032,""InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1"",InChI,1D,N,Y
+2741095,60032,C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2741096,60032,SULOOAFLXMQJSF-OGDYFQGPSA-K,InChIKey,1D,N,Y
+2741100,60037,""InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1"",InChI,1D,N,Y
+2741098,60037,O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2741008,59468,""InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m0/s1"",InChI,1D,N,Y
+2741009,59468,CN1[C@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O,SMILES,1D,N,Y
+2741012,59497,AVVWPBAENSWJCB-DGPNFKTASA-N,InChIKey,1D,N,Y
+2741830,6950,CN1CCN2C(C1)c1ccccc1Cc1cccnc21,SMILES,1D,N,Y
+2741832,7489,SYJXFKPQNSDJLI-HKEUSBCWSA-N,InChIKey,1D,N,Y
+2741831,7489,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2741833,7489,""InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1"",InChI,1D,N,Y
+2741835,7630,""InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3"",InChI,1D,N,Y
+2741836,7630,WWYNJERNGUHSAO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741834,7630,CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,SMILES,1D,N,Y
+2741839,7781,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2741837,7781,PLAPMLGJVGLZOV-VPRICQMDSA-N,InChIKey,1D,N,Y
+2741838,7781,""InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1"",InChI,1D,N,Y
+2741175,60299,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO,SMILES,1D,N,Y
+2741174,60299,DRHGSSXSNNHAAL-KMJSDMRTSA-N,InChIKey,1D,N,Y
+2741178,60303,[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1,SMILES,1D,N,Y
+2741605,3181,[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34,SMILES,1D,N,Y
+2741310,60937,""InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H"",InChI,1D,N,Y
+2741308,60937,[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1,SMILES,1D,N,Y
+2741309,60937,GAQAKFHSULJNAK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741313,60949,""InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1"",InChI,1D,N,Y
+2741311,60949,QOITYCLKNIWNMP-ZLPWQWAFSA-N,InChIKey,1D,N,Y
+2741312,60949,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O,SMILES,1D,N,Y
+2741314,60960,OYKAXBUWOIRLGF-VMBRNALUSA-M,InChIKey,1D,N,Y
+2741315,60960,CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O,SMILES,1D,N,Y
+2741316,60960,""InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+"",InChI,1D,N,Y
+2741317,60961,""InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1"",InChI,1D,N,Y
+2741319,60961,CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO,SMILES,1D,N,Y
+2741318,60961,RWKJTIHNYSIIHW-MEBVTJQTSA-N,InChIKey,1D,N,Y
+2741322,60965,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O,SMILES,1D,N,Y
+2741320,60965,""InChI=1S/C32H50N8O5S/c1-20(41)37-26(17-21-9-4-3-5-10-21)29(43)39-25(13-8-15-36-32(34)35)31(45)40-19-23-12-7-6-11-22(23)18-27(40)30(44)38-24(28(33)42)14-16-46-2/h6-7,11-12,21,24-27H,3-5,8-10,13-19H2,1-2H3,(H2,33,42)(H,37,41)(H,38,44)(H,39,43)(H4,34,35,36)/t24-,25-,26-,27-/m0/s1"",InChI,1D,N,Y
+2741321,60965,VDTJFSUTITZPPI-FWEHEUNISA-N,InChIKey,1D,N,Y
+2741323,60991,SEHJHHHUIGULEI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2741325,60991,""InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1"",InChI,1D,N,Y
+2741324,60991,OCCP(O)([O-])=O,SMILES,1D,N,Y
+2741328,60993,""InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)/t13-,14-/m0/s1"",InChI,1D,N,Y
+2741326,60993,LTKNDEMGPUWUJG-KBPBESRZSA-N,InChIKey,1D,N,Y
+2741327,60993,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2741331,60997,YPFUJZAAZJXMIP-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2741330,60997,""InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2741329,60997,OC[C@@H](O)CS([O-])(=O)=O,SMILES,1D,N,Y
+2741333,61010,XNBZPOHDTUWNMW-VAVSLJLZSA-N,InChIKey,1D,N,Y
+2741334,61010,""InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1"",InChI,1D,N,Y
+2741332,61010,[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O,SMILES,1D,N,Y
+2741337,61046,""InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1"",InChI,1D,N,Y
+2741606,3207,""InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1"",InChI,1D,N,Y
+2741607,3207,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO,SMILES,1D,N,Y
+2741608,3207,VOVIALXJUBGFJZ-KWVAZRHASA-N,InChIKey,1D,N,Y
+2741609,3213,""InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)"",InChI,1D,N,Y
+2741610,3213,CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2741611,3213,MAEIEVLCKWDQJH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741612,3216,RMRJXGBAOAMLHD-IHFGGWKQSA-N,InChIKey,1D,N,Y
+2741614,3216,[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C,SMILES,1D,N,Y
+2741613,3216,""InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1"",InChI,1D,N,Y
+2741616,3219,SNPPWIUOZRMYNY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741615,3219,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,SMILES,1D,N,Y
+2741617,3219,""InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3"",InChI,1D,N,Y
+2741620,3228,""InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2741619,3228,ZRIHAIZYIMGOAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741618,3228,CCC(C)C1(CC)C(=O)NC(=O)NC1=O,SMILES,1D,N,Y
+2741621,3240,SWLMUYACZKCSHZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741622,3240,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,SMILES,1D,N,Y
+2741623,3240,""InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2"",InChI,1D,N,Y
+2741624,3332,[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21,SMILES,1D,N,Y
+2741625,3332,""InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1"",InChI,1D,N,Y
+2741626,3332,GSQUXSFTXJRLQJ-LDVJMBRRSA-N,InChIKey,1D,N,Y
+2741628,3349,OPGSFDUODIJJGF-JBUZINEHSA-N,InChIKey,1D,N,Y
+2741629,3349,CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)C(O)=O)C(O)CC(=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2741627,3349,""InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1"",InChI,1D,N,Y
+2741630,3374,""InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+"",InChI,1D,N,Y
+2741631,3374,COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O,SMILES,1D,N,Y
+2741632,3374,YKPUWZUDDOIDPM-SOFGYWHQSA-N,InChIKey,1D,N,Y
+2741633,3385,[Cl-].C[N+](C)(C)CCOC(N)=O,SMILES,1D,N,Y
+2741634,3385,AIXAANGOTKPUOY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741635,3385,""InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H"",InChI,1D,N,Y
+2741636,3480,OLVCFLKTBJRLHI-AXAPSJFSSA-N,InChIKey,1D,N,Y
+2741637,3480,[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2741638,3480,""InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1"",InChI,1D,N,Y
+2741639,3485,Nc1nc(cs1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O,SMILES,1D,N,Y
+2741641,3485,RTXOFQZKPXMALH-GHXIOONMSA-N,InChIKey,1D,N,Y
+2741840,7809,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2741842,7809,""InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1"",InChI,1D,N,Y
+2741841,7809,UWYHMGVUTGAWSP-JKIFEVAISA-N,InChIKey,1D,N,Y
+2741844,7849,[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O,SMILES,1D,N,Y
+2741843,7849,QRIZONDFXOOWTA-MREYPERPSA-N,InChIKey,1D,N,Y
+2741845,7849,""InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1"",InChI,1D,N,Y
+2741847,7907,""InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1"",InChI,1D,N,Y
+2741846,7907,GVEAYVLWDAFXET-XGHATYIMSA-N,InChIKey,1D,N,Y
+2741848,7907,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1,SMILES,1D,N,Y
+2741850,7912,[H][C@@](O)(CO)[C@@]([H])(O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O,SMILES,1D,N,Y
+2741849,7912,""InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1"",InChI,1D,N,Y
+2741851,7912,ZCLAHGAZPPEVDX-MQHGYYCBSA-N,InChIKey,1D,N,Y
+2741854,8028,""InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2"",InChI,1D,N,Y
+2741853,8028,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,SMILES,1D,N,Y
+2741852,8028,RGCVKNLCSQQDEP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741856,8040,[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2,SMILES,1D,N,Y
+2741857,8040,KPKZJLCSROULON-QKGLWVMZSA-N,InChIKey,1D,N,Y
+2741855,8040,""InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1"",InChI,1D,N,Y
+2741860,8163,RJXQSIKBGKVNRT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741858,8163,""InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)"",InChI,1D,N,Y
+2741859,8163,NP(O)(=O)N(CCCl)CCCl,SMILES,1D,N,Y
+2741862,8273,CC1=CC(=O)C2=C(O)C=CC=C2C1=O,SMILES,1D,N,Y
+2741863,8273,VCMMXZQDRFWYSE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741861,8273,""InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3"",InChI,1D,N,Y
+2741865,8354,JBKPUQTUERUYQE-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2741866,8354,C[n+]1ccccc1\C=N\O,SMILES,1D,N,Y
+2741864,8354,""InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1"",InChI,1D,N,Y
+2741869,8355,[Cl-].C[n+]1ccccc1\C=N\O,SMILES,1D,N,Y
+2741867,8355,""InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H"",InChI,1D,N,Y
+2741868,8355,HIGSLXSBYYMVKI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741870,8430,""InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3"",InChI,1D,N,Y
+2741177,60303,JCZWRYDTPWMMKC-IXKNJLPQSA-N,InChIKey,1D,N,Y
+2741176,60303,""InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,22-,23-,25-,26-/m0/s1"",InChI,1D,N,Y
+2741181,60310,OMRLTNCLYHKQCK-RGDJUOJXSA-N,InChIKey,1D,N,Y
+2741180,60310,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2741179,60310,""InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1"",InChI,1D,N,Y
+2741184,60315,KIWQWJKWBHZMDT-VKHMYHEASA-N,InChIKey,1D,N,Y
+2741183,60315,N[C@H]1CCSC1=O,SMILES,1D,N,Y
+2741182,60315,""InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1"",InChI,1D,N,Y
+2741186,60356,""InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1"",InChI,1D,N,Y
+2741187,60356,TWHQNHQPSCPQNY-WVRHUKEESA-N,InChIKey,1D,N,Y
+2741185,60356,CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES,1D,N,Y
+2741190,60359,CCN1C(=O)N[C@@H](C1=O)c1ccccc1,SMILES,1D,N,Y
+2741189,60359,""InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m1/s1"",InChI,1D,N,Y
+2741188,60359,SZQIFWWUIBRPBZ-SECBINFHSA-N,InChIKey,1D,N,Y
+2741191,60365,CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC,SMILES,1D,N,Y
+2741192,60365,""InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1"",InChI,1D,N,Y
+2741193,60365,XAOLJGCZESYRFT-VHSKNIDJSA-H,InChIKey,1D,N,Y
+2741197,60381,UAQWULMIRVNUIZ-HDORSMDSSA-N,InChIKey,1D,N,Y
+2741199,60381,""InChI=1S/C40H65N2O35P/c1-11(46)41-21-27(56)24(53)19(70-33(21)58)9-68-34-22(42-12(2)47)28(57)32(77-78(65,66)67)20(71-34)10-69-38(35(59)60)4-17(25(54)30(74-38)15(50)7-44)73-40(37(63)64)5-18(26(55)31(76-40)16(51)8-45)72-39(36(61)62)3-13(48)23(52)29(75-39)14(49)6-43/h13-34,43-45,48-58H,3-10H2,1-2H3,(H,41,46)(H,42,47)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1"",InChI,1D,N,Y
+2741336,61046,CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741335,61046,NTKWKEUJYJLARJ-VNYNYHFESA-M,InChIKey,1D,N,Y
+2741340,61063,NC(CCCCNCCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2741338,61063,""InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2741339,61063,SPBWCBIQZFYDOE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741343,100147,CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12,SMILES,1D,N,Y
+2741341,100147,MHWLWQUZZRMNGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741342,100147,""InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)"",InChI,1D,N,Y
+2741346,101853,ZRCVYEYHRGVLOC-HYARGMPZSA-N,InChIKey,1D,N,Y
+2741345,101853,CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1,SMILES,1D,N,Y
+2741344,101853,""InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+"",InChI,1D,N,Y
+2741349,102516,VLYWMPOKSSWJAL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741347,102516,""InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)"",InChI,1D,N,Y
+2741348,102516,C1=CC(=CC=C1N)S(NC2=NN=C(C=C2)OC)(=O)=O,SMILES,1D,N,Y
+2741350,107736,""InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)"",InChI,1D,N,Y
+2741351,107736,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,SMILES,1D,N,Y
+2741352,107736,TTWJBBZEZQICBI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741353,114248,MXHCPCSDRGLRER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741354,114248,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O,SMILES,1D,N,Y
+2741355,114248,""InChI=1S/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)"",InChI,1D,N,Y
+2741357,114953,""InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1"",InChI,1D,N,Y
+2741358,114953,CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2741356,114953,NTNWOCRCBQPEKQ-YFKPBYRVSA-O,InChIKey,1D,N,Y
+2741359,115155,OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12,SMILES,1D,N,Y
+2741361,115155,KMPWYEUPVWOPIM-IHWOHKJGSA-N,InChIKey,1D,N,Y
+2741360,115155,""InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18?,19?/m0/s1"",InChI,1D,N,Y
+2741362,116509,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,SMILES,1D,N,Y
+2741363,116509,""InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)"",InChI,1D,N,Y
+2741364,116509,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741366,116962,[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1,SMILES,1D,N,Y
+2741367,116962,WOIWWYDXDVSWAZ-RTWAWAEBSA-N,InChIKey,1D,N,Y
+2741365,116962,""InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1"",InChI,1D,N,Y
+2741369,141059,MQQSPQRNCBFBSG-AKGZTFGVSA-N,InChIKey,1D,N,Y
+2741368,141059,""InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1"",InChI,1D,N,Y
+2741370,141059,CC1N[C@@H](C(O)=O)C(C)(C)S1,SMILES,1D,N,Y
+2741372,145989,""InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1"",InChI,1D,N,Y
+2741373,145989,QYOJSKGCWNAKGW-PBXRRBTRSA-K,InChIKey,1D,N,Y
+2741371,145989,O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2741640,3485,""InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1"",InChI,1D,N,Y
+2741642,3489,SNBUBQHDYVFSQF-HIFRSBDPSA-N,InChIKey,1D,N,Y
+2741644,3489,[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O,SMILES,1D,N,Y
+2741643,3489,""InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1"",InChI,1D,N,Y
+2741646,3568,CC1O[C@@]2(CS1)CN1CCC2CC1,SMILES,1D,N,Y
+2741645,3568,WUTYZMFRCNBCHQ-LHIURRSHSA-N,InChIKey,1D,N,Y
+2741647,3568,""InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1"",InChI,1D,N,Y
+2741649,3611,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1,SMILES,1D,N,Y
+2741650,3611,ANTSCNMPPGJYLG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741648,3611,""InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)"",InChI,1D,N,Y
+2741652,3641,""InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3"",InChI,1D,N,Y
+2741653,3641,COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1,SMILES,1D,N,Y
+2741651,3641,BFPSDSIWYFKGBC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741655,3647,""InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3"",InChI,1D,N,Y
+2741656,3647,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12,SMILES,1D,N,Y
+2741654,3647,ZPEIMTDSQAKGNT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741658,3650,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2741659,3650,""InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)"",InChI,1D,N,Y
+2741657,3650,RKWGIWYCVPQPMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741660,3654,""InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)"",InChI,1D,N,Y
+2741662,3654,NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12,SMILES,1D,N,Y
+2741661,3654,JIVPVXMEBJLZRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741665,3686,Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1,SMILES,1D,N,Y
+2741663,3686,""InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3"",InChI,1D,N,Y
+2741664,3686,ZZBWSNKBZKPGAK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741667,3796,JGGVXHCRGKXCRB-NHIUFCJESA-M,InChIKey,1D,N,Y
+2741668,3796,""InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+1/p-1/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1"",InChI,1D,N,Y
+2741872,8430,MFDFERRIHVXMIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741871,8430,CCN(CC)CCOC(=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2741375,147675,XQFRJNBWHJMXHO-RRKCRQDMSA-N,InChIKey,1D,N,Y
+2741374,147675,""InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1"",InChI,1D,N,Y
+2741376,147675,OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2741379,149836,FPZLLRFZJZRHSY-HJYUBDRYSA-N,InChIKey,1D,N,Y
+2741378,149836,""InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1"",InChI,1D,N,Y
+2741377,149836,[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C,SMILES,1D,N,Y
+2741381,162247,""InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11-"",InChI,1D,N,Y
+2741382,162247,CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2741904,9087,""InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1"",InChI,1D,N,Y
+2741905,9087,[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1,SMILES,1D,N,Y
+2741384,166055,""InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2741383,166055,OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O,SMILES,1D,N,Y
+2741386,171741,GVEZIHKRYBHEFX-NQQPLRFYSA-N,InChIKey,1D,N,Y
+2741387,171741,""InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1"",InChI,1D,N,Y
+2741388,171741,[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O,SMILES,1D,N,Y
+2741391,179557,""InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2741390,179557,LULNWZDBKTWDGK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2741380,162247,VWFJDQUYCIWHTN-PVMFERMNSA-K,InChIKey,1D,N,Y
+2741389,179557,[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,SMILES,1D,N,Y
+2741392,207282,CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2741385,166055,ARCGXLSVLAOJQL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741393,207282,""InChI=1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1"",InChI,1D,N,Y
+2741394,207282,MIGNEXCHXYOFBR-AEISUSGSSA-N,InChIKey,1D,N,Y
+2741395,223316,BLUAFEHZUWYNDE-NNWCWBAJSA-N,InChIKey,1D,N,Y
+2741396,223316,""InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1"",InChI,1D,N,Y
+2741875,8452,WDVSHHCDHLJJJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741397,223316,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4,SMILES,1D,N,Y
+2741400,224037,N[C@@H](CS([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2741398,224037,""InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/t2-/m0/s1"",InChI,1D,N,Y
+2741399,224037,ADVPTQAUNPRNPO-REOHCLBHSA-L,InChIKey,1D,N,Y
+2741402,225237,BHHGXPLMPWCGHP-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2741401,225237,""InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1"",InChI,1D,N,Y
+2741403,225237,[NH3+]CCc1ccccc1,SMILES,1D,N,Y
+2741405,239133,""InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)"",InChI,1D,N,Y
+2741404,239133,WKEDVNSFRWHDNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741406,239133,Oc1ccccc1C(=O)Nc1ccccc1,SMILES,1D,N,Y
+2741407,246422,JSRLJPSBLDHEIO-SHYZEUOFSA-L,InChIKey,1D,N,Y
+2741409,246422,O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2741408,246422,""InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1"",InChI,1D,N,Y
+2741411,247956,""InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)"",InChI,1D,N,Y
+2741410,247956,PUFQVTATUTYEAL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741412,247956,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,SMILES,1D,N,Y
+2741414,254496,Cc1c2ccccc2c(C)c2c1ccc1ccccc21,SMILES,1D,N,Y
+2741413,254496,""InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3"",InChI,1D,N,Y
+2741415,254496,ARSRBNBHOADGJU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741417,291902,[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O,SMILES,1D,N,Y
+2741418,291902,CZKPOZZJODAYPZ-LROMGURASA-N,InChIKey,1D,N,Y
+2741666,3796,[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)O[C@@H]3CO)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O,SMILES,1D,N,Y
+2741669,3884,TUSDEZXZIZRFGC-XIGLUPEJSA-N,InChIKey,1D,N,Y
+2741670,3884,O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2741671,3884,""InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1"",InChI,1D,N,Y
+2741673,3918,PANKHBYNKQNAHN-MQQNZMFNSA-N,InChIKey,1D,N,Y
+2741672,3918,""InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+"",InChI,1D,N,Y
+2741674,3918,CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)=O,SMILES,1D,N,Y
+2741676,3978,RDFLLVCQYHQOBU-ZOTFFYTFSA-O,InChIKey,1D,N,Y
+2741677,3978,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2741675,3978,""InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1"",InChI,1D,N,Y
+2741678,3994,UVKZSORBKUEBAZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741680,3994,""InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3"",InChI,1D,N,Y
+2741679,3994,CN1CCN(CC1)C(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2741681,4035,ZXQYGBMAQZUVMI-UNOMPAQXSA-N,InChIKey,1D,N,Y
+2741682,4035,CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2741683,4035,""InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-"",InChI,1D,N,Y
+2741689,4317,""InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)"",InChI,1D,N,Y
+2741688,4317,OZOMQRBLCMDCEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741687,4317,C1(NC(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O,SMILES,1D,N,Y
+2741690,4318,""InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1"",InChI,1D,N,Y
+2741692,4318,[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1,SMILES,1D,N,Y
+2741691,4318,KSRLIXGNPXAZHD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2741695,4379,MEPNHSOMXMALDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741888,8604,""InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1"",InChI,1D,N,Y
+2741891,8638,CUXYLFPMQMFGPL-BGDVVUGTSA-N,InChIKey,1D,N,Y
+2741892,8638,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-"",InChI,1D,N,Y
+2741893,8638,CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O,SMILES,1D,N,Y
+2741896,8713,JSDRRTOADPPCHY-HSQYWUDLSA-N,InChIKey,1D,N,Y
+2741894,8713,""InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1"",InChI,1D,N,Y
+2741895,8713,C1C2=C(C[C@H](N1C([C@@H](N[C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2,SMILES,1D,N,Y
+2741898,8887,RZJQGNCSTQAWON-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741897,8887,""InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3"",InChI,1D,N,Y
+2741899,8887,CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1,SMILES,1D,N,Y
+2741902,8927,FXEUKVKGTKDDIQ-UWVGGRQHSA-N,InChIKey,1D,N,Y
+2741900,8927,C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O,SMILES,1D,N,Y
+2741901,8927,""InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1"",InChI,1D,N,Y
+2741903,9087,IYETZZCWLLUHIJ-UTONKHPSSA-N,InChIKey,1D,N,Y
+2741198,60381,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2741201,60384,CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2741202,60384,IMHKEXOLDHXQAG-SUUDYLNVSA-N,InChIKey,1D,N,Y
+2741200,60384,""InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/t39-,40+,41+,42-,43-/m0/s1"",InChI,1D,N,Y
+2741203,60389,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2741204,60389,HXXFSFRBOHSIMQ-KGJVWPDLSA-L,InChIKey,1D,N,Y
+2741205,60389,OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2741206,60390,""InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1"",InChI,1D,N,Y
+2741208,60390,C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O,SMILES,1D,N,Y
+2741207,60390,IPWKGIFRRBGCJO-QWWZWVQMSA-N,InChIKey,1D,N,Y
+2741211,60414,IFSVZMZUQHMLDK-KEMDANTFSA-N,InChIKey,1D,N,Y
+2741210,60414,""InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/t37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1"",InChI,1D,N,Y
+2741209,60414,CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2741212,60418,""InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/t40-,41+,42?,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1"",InChI,1D,N,Y
+2741213,60418,JANMBMKTOMMZFP-XFLQRXLWSA-N,InChIKey,1D,N,Y
+2741214,60418,CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2741416,291902,""InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1"",InChI,1D,N,Y
+2741420,320055,""InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1"",InChI,1D,N,Y
+2741421,320055,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741419,320055,HOVAGTYPODGVJG-XUUWZHRGSA-N,InChIKey,1D,N,Y
+2741424,320061,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741423,320061,HOVAGTYPODGVJG-ZFYZTMLRSA-N,InChIKey,1D,N,Y
+2741422,320061,""InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1"",InChI,1D,N,Y
+2741427,347401,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,SMILES,1D,N,Y
+2741426,347401,""InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2"",InChI,1D,N,Y
+2741425,347401,XSBSKEQEUFOSDD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741428,348530,""InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)"",InChI,1D,N,Y
+2741429,348530,ZEMGGZBWXRYJHK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741430,348530,O=c1cc[nH]c(=S)[nH]1,SMILES,1D,N,Y
+2741431,355510,[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O,SMILES,1D,N,Y
+2741432,355510,QYQDKDWGWDOFFU-IUODEOHRSA-N,InChIKey,1D,N,Y
+2741433,355510,""InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1"",InChI,1D,N,Y
+2741436,437678,[H][C@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O,SMILES,1D,N,Y
+2741435,437678,YRAQEMCYCSSHJG-NSHDSACASA-N,InChIKey,1D,N,Y
+2741434,437678,""InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1"",InChI,1D,N,Y
+2741441,472805,LPMXVESGRSUGHW-HBYQJFLCSA-N,InChIKey,1D,N,Y
+2741440,472805,""InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1"",InChI,1D,N,Y
+2741442,472805,[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2741693,4379,CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1,SMILES,1D,N,Y
+2741694,4379,""InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)"",InChI,1D,N,Y
+2741697,4391,[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C,SMILES,1D,N,Y
+2741698,4391,YHKBUDZECQDYBR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2741696,4391,""InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2741700,4445,DPYMFVXJLLWWEU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741699,4445,FC(F)OC(F)C(F)(F)F,SMILES,1D,N,Y
+2741701,4445,""InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H"",InChI,1D,N,Y
+2741704,4453,""InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1"",InChI,1D,N,Y
+2741702,4453,RPLCPCMSCLEKRS-BPIQYHPVSA-N,InChIKey,1D,N,Y
+2741703,4453,[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H],SMILES,1D,N,Y
+2741707,4474,[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2,SMILES,1D,N,Y
+2741706,4474,VTMVHDZWSFQSQP-VBNZEHGJSA-N,InChIKey,1D,N,Y
+2741705,4474,""InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1"",InChI,1D,N,Y
+2741708,4509,""InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1"",InChI,1D,N,Y
+2741709,4509,[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2741710,4509,KPHWPUGNDIVLNH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2741712,4636,CN(C)CCOC(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2741711,4636,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741713,4636,""InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3"",InChI,1D,N,Y
+2741714,4672,[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1,SMILES,1D,N,Y
+2741908,9168,[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC,SMILES,1D,N,Y
+2741443,478164,""InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1"",InChI,1D,N,Y
+2741444,478164,HVFLCNVBZFFHBT-ZKDACBOMSA-N,InChIKey,1D,N,Y
+2741445,478164,[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O,SMILES,1D,N,Y
+2741446,479072,Nc1ncc2nc[nH]c2n1,SMILES,1D,N,Y
+2741448,479072,""InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)"",InChI,1D,N,Y
+2741447,479072,MWBWWFOAEOYUST-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741451,521391,CN1C[C@H](c2ccccc2)c2cccc(N)c2C1,SMILES,1D,N,Y
+2741449,521391,""InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1"",InChI,1D,N,Y
+2741450,521391,XXPANQJNYNUNES-CQSZACIVSA-N,InChIKey,1D,N,Y
+2741873,8452,Nc1ccc2cc3ccc(N)cc3nc2c1,SMILES,1D,N,Y
+2741874,8452,""InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2"",InChI,1D,N,Y
+2741878,8454,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@H](C=C)O,SMILES,1D,N,Y
+2741876,8454,""InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1"",InChI,1D,N,Y
+2741877,8454,MYHSVHWQEVDFQT-ILPXZUKPSA-M,InChIKey,1D,N,Y
+2741880,8461,""InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3"",InChI,1D,N,Y
+2741881,8461,PWWVAXIEGOYWEE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741879,8461,CC(CN1c2ccccc2Sc2ccccc12)N(C)C,SMILES,1D,N,Y
+2741882,8478,FMNMEQSRDWIBFO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741884,8478,CCC(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2741883,8478,""InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)"",InChI,1D,N,Y
+2741886,8600,KQMVAGISDHMXJJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741887,8600,COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O,SMILES,1D,N,Y
+2741885,8600,""InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3"",InChI,1D,N,Y
+2741889,8604,[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1,SMILES,1D,N,Y
+2741890,8604,BALXUFOVQVENIU-KXNXZCPBSA-N,InChIKey,1D,N,Y
+2741217,60422,""InChI=1S/C54H106NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/t39-,40?,41?,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1"",InChI,1D,N,Y
+2741452,537519,HOSWPDPVFBCLSY-VKHMYHEASA-N,InChIKey,1D,N,Y
+2741454,537519,""InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1"",InChI,1D,N,Y
+2741453,537519,[H]C(=O)C[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2741456,545687,MAZWDMBCPDUFDJ-VQHVLOKHSA-N,InChIKey,1D,N,Y
+2741457,545687,""InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+"",InChI,1D,N,Y
+2741455,545687,OC(=O)CCCCCCCC\C=C\C(O)=O,SMILES,1D,N,Y
+2741215,60422,CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2741216,60422,HVXJHKJMUGDFHR-GYJUQVBOSA-N,InChIKey,1D,N,Y
+2741220,60424,""InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)"",InChI,1D,N,Y
+2741219,60424,CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2741460,554446,""InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1"",InChI,1D,N,Y
+2741458,554446,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O,SMILES,1D,N,Y
+2741459,554446,UQLLWWBDSUHNEB-CZUORRHYSA-N,InChIKey,1D,N,Y
+2741462,604731,SRPREECLSOIPNK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741463,604731,C=1C=C(C(=O)[H])NC1CO,SMILES,1D,N,Y
+2741461,604731,""InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2"",InChI,1D,N,Y
+2741466,617099,CCOC(=O)n1ccn(C)c1=S,SMILES,1D,N,Y
+2741465,617099,""InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3"",InChI,1D,N,Y
+2741464,617099,CFOYWRHIYXMDOT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741469,643228,[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1,SMILES,1D,N,Y
+2741467,643228,CHDPSNLJFOQTRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741468,643228,""InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H"",InChI,1D,N,Y
+2741472,645509,""InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1"",InChI,1D,N,Y
+2741470,645509,Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,SMILES,1D,N,Y
+2741471,645509,HDRXZJPWHTXQRI-BHDTVMLSSA-N,InChIKey,1D,N,Y
+2741475,25,HMCYXRFNNOPPPR-AXTSPUMRSA-N,InChIKey,1D,N,Y
+2741474,25,[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O,SMILES,1D,N,Y
+2741473,25,""InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1"",InChI,1D,N,Y
+2741478,75,[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1,SMILES,1D,N,Y
+2741477,75,""InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1"",InChI,1D,N,Y
+2741476,75,JFMCQBGTUJUOAB-VXGBXAGGSA-N,InChIKey,1D,N,Y
+2741480,89,CC1(C)[C@H]2CC[C@H](C2)C1=C,SMILES,1D,N,Y
+2741481,89,CRPUJAZIXJMDBK-BDAKNGLRSA-N,InChIKey,1D,N,Y
+2741479,89,""InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1"",InChI,1D,N,Y
+2741482,119,YRCWQPVGYLYSOX-VIFPVBQESA-N,InChIKey,1D,N,Y
+2741484,119,CNC[C@H](O)c1ccc(O)cc1,SMILES,1D,N,Y
+2741483,119,""InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1"",InChI,1D,N,Y
+2741487,151,ODBLHEXUDAPZAU-ZAFYKAAXSA-N,InChIKey,1D,N,Y
+2741486,151,""InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1"",InChI,1D,N,Y
+2741485,151,O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2741489,166,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1"",InChI,1D,N,Y
+2741488,166,C[C@H]1CC[C@H](CC1=O)C(C)=C,SMILES,1D,N,Y
+2741490,166,AZOCECCLWFDTAP-DTWKUNHWSA-N,InChIKey,1D,N,Y
+2741493,211,""InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1"",InChI,1D,N,Y
+2741492,211,NJOIWWRMLFSDTM-VIFPVBQESA-M,InChIKey,1D,N,Y
+2741491,211,CC(=C)[C@@H](CCC(C)=O)CC([O-])=O,SMILES,1D,N,Y
+2741494,479,XFLTYUCKJRFDOU-UEKZKNBCSA-N,InChIKey,1D,N,Y
+2741496,479,""InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1"",InChI,1D,N,Y
+2741495,479,OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2741498,663,CC1CCCCOC1=O,SMILES,1D,N,Y
+2741499,663,""InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3"",InChI,1D,N,Y
+2741716,4672,ZDZOTLJHXYCWBA-VCVYQWHSSA-N,InChIKey,1D,N,Y
+2741717,4685,[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O,SMILES,1D,N,Y
+2741718,4685,""InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1"",InChI,1D,N,Y
+2741719,4685,BORBLDJNKYHVJP-FXBDTBDDSA-N,InChIKey,1D,N,Y
+2741722,4759,""InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H"",InChI,1D,N,Y
+2741720,4759,BXKDSDJJOVIHMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741721,4759,[Cl-].CC[N+](C)(C)c1cccc(O)c1,SMILES,1D,N,Y
+2741725,4822,WVVSZNPYNCNODU-XTQGRXLLSA-N,InChIKey,1D,N,Y
+2741724,4822,""InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1"",InChI,1D,N,Y
+2741723,4822,C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34,SMILES,1D,N,Y
+2741727,4884,GXRZIMHKGDIBEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741726,4884,""InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)"",InChI,1D,N,Y
+2741728,4884,NC(=O)OC1(CCCCC1)C#C,SMILES,1D,N,Y
+2741731,4910,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,SMILES,1D,N,Y
+2741730,4910,""InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1"",InChI,1D,N,Y
+2741729,4910,NPUKDXXFDDZOKR-LLVKDONJSA-N,InChIKey,1D,N,Y
+2741732,4913,CCOC(=O)\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(OC)c(C)c1C,SMILES,1D,N,Y
+2741734,4913,HQMNCQVAMBCHCO-DJRRULDNSA-N,InChIKey,1D,N,Y
+2741733,4913,""InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+"",InChI,1D,N,Y
+2741735,4917,COC1=CC(CC=C)=CC=C1O,SMILES,1D,N,Y
+2741737,4917,""InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3"",InChI,1D,N,Y
+2741736,4917,RRAFCDWBNXTKKO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741740,4918,""InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3"",InChI,1D,N,Y
+2741739,4918,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741738,4918,COc1ccc(CC=C)cc1OC,SMILES,1D,N,Y
+2741742,4991,""InChI=1S/2C6H8O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-6"",InChI,1D,N,Y
+2741741,4991,VAVAILGEOMLRRK-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2741743,4991,O1C([C@@]2(O)CC(O[Fe-3]341(OC([C@](O)(CC(O3)=O)CC(O4)=O)=O)OC(C2)=O)=O)=O,SMILES,1D,N,Y
+2741715,4672,""InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1"",InChI,1D,N,Y
+2741746,5009,HJUFTIJOISQSKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741745,5009,""InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)"",InChI,1D,N,Y
+2741744,5009,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,SMILES,1D,N,Y
+2741749,5062,C1=CC(N[C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@](CC4)(C(NC(C)(C)C)=O)[H])C)[H])[H])[H])C)[H])=O,SMILES,1D,N,Y
+2741748,5062,""InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1"",InChI,1D,N,Y
+2741747,5062,DBEPLOCGEIEOCV-WSBQPABSSA-N,InChIKey,1D,N,Y
+2741750,5070,""InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2"",InChI,1D,N,Y
+2741751,5070,ZONYXWQDUYMKFB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741752,5070,O=C1CC(Oc2ccccc12)c1ccccc1,SMILES,1D,N,Y
+2741755,5164,TVTJZMHAIQQZTL-HREVRLCXSA-M,InChIKey,1D,N,Y
+2741754,5164,[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1,SMILES,1D,N,Y
+2741907,9168,QFJCIRLUMZQUOT-HPLJOQBZSA-N,InChIKey,1D,N,Y
+2741911,9171,Cc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2741910,9171,""InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3"",InChI,1D,N,Y
+2741909,9171,ZFRKQXVRDFCRJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741913,9341,BUUPQKDIAURBJP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2741914,9341,[H]S([O-])=O,SMILES,1D,N,Y
+2741912,9341,""InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)/p-1"",InChI,1D,N,Y
+2741917,9380,""InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1"",InChI,1D,N,Y
+2741915,9380,COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\CO,SMILES,1D,N,Y
+2741916,9380,QJVXKWHHAMZTBY-GCPOEHJPSA-N,InChIKey,1D,N,Y
+2741920,9468,""InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3"",InChI,1D,N,Y
+2741919,9468,CCCCNc1ccc(cc1)C(=O)OCCN(C)C,SMILES,1D,N,Y
+2741918,9468,GKCBAIGFKIBETG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741923,9473,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1,SMILES,1D,N,Y
+2741921,9473,""InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)"",InChI,1D,N,Y
+2741922,9473,BDOBMVIEWHZYDL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741906,9168,""InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1"",InChI,1D,N,Y
+2741926,9494,CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C,SMILES,1D,N,Y
+2741924,9494,""InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1"",InChI,1D,N,Y
+2741925,9494,XUDZMIGAJMGETI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741928,9505,""InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2741929,9505,[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1,SMILES,1D,N,Y
+2741927,9505,FSVCQIDHPKZJSO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2741932,9534,""InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1"",InChI,1D,N,Y
+2741931,9534,IWLROWZYZPNOFC-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2741930,9534,CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1,SMILES,1D,N,Y
+2741933,9566,KLBQZWRITKRQQV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741935,9566,""InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3"",InChI,1D,N,Y
+2741934,9566,CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1,SMILES,1D,N,Y
+2741936,9589,[H+].[Cl-].Clc1ccccc1CN1CCc2sccc2C1,SMILES,1D,N,Y
+2741218,60424,RNPXCFINMKSQPQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741222,60441,YIOXLZJXYRDBIN-CZJBKYDDSA-N,InChIKey,1D,N,Y
+2741223,60441,""InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/t40-,41+,42?,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60-/m0/s1"",InChI,1D,N,Y
+2741221,60441,CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2741226,60470,RUQAFCODKUVPLP-OKXKTURISA-K,InChIKey,1D,N,Y
+2741225,60470,""InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H6,28,29,30,33,34,39,43,44,45,46,47,48)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1"",InChI,1D,N,Y
+2741224,60470,Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C,SMILES,1D,N,Y
+2741229,60478,NFCGYJOVDUGKGV-LHDHTXAMSA-N,InChIKey,1D,N,Y
+2741497,663,IYBOGQYZTIIPNI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741502,769,AEXBRBWRPNGGEZ-FKBYEOEOSA-N,InChIKey,1D,N,Y
+2741500,769,""InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2741501,769,[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC,SMILES,1D,N,Y
+2741503,776,WPOCIZJTELRQMF-QFXBJFAPSA-N,InChIKey,1D,N,Y
+2741504,776,[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,SMILES,1D,N,Y
+2741505,776,""InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1"",InChI,1D,N,Y
+2741506,783,[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C,SMILES,1D,N,Y
+2741507,783,""InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1"",InChI,1D,N,Y
+2741508,783,PRZXKPDANWDCNC-IBQHSZKZSA-N,InChIKey,1D,N,Y
+2741510,836,DLHNIFPAUZVLLA-XLPZGREQSA-N,InChIKey,1D,N,Y
+2741509,836,""InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2741511,836,Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1,SMILES,1D,N,Y
+2741514,904,PCEJMSIIDXUDSN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741513,904,""InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2741512,904,CC(N)CC(N)C(O)=O,SMILES,1D,N,Y
+2741515,1159,SEHJHHHUIGULEI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741516,1159,""InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)"",InChI,1D,N,Y
+2741517,1159,OCCP(O)(O)=O,SMILES,1D,N,Y
+2741518,1230,""InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1"",InChI,1D,N,Y
+2741520,1230,OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,SMILES,1D,N,Y
+2741519,1230,HIWPGCMGAMJNRG-RTPHMHGBSA-N,InChIKey,1D,N,Y
+2741524,1294,ISBSSBGEYIBVTO-TYKWNDPBSA-N,InChIKey,1D,N,Y
+2741526,1294,""InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1"",InChI,1D,N,Y
+2741525,1294,[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C,SMILES,1D,N,Y
+2741528,1367,UQMGJOKDKOLIDP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741529,1367,InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,InChI,1D,N,Y
+2741753,5164,""InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1"",InChI,1D,N,Y
+2741757,5401,CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O,SMILES,1D,N,Y
+2741758,5401,""InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1"",InChI,1D,N,Y
+2741756,5401,JEOJIKMFKHSAJU-IGHGXYNPSA-M,InChIKey,1D,N,Y
+2741759,5402,TUSWQPFNQXCPGB-ANPCENJRSA-M,InChIKey,1D,N,Y
+2741760,5402,""InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1"",InChI,1D,N,Y
+2741761,5402,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(CC)C,SMILES,1D,N,Y
+2741527,1367,Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1,SMILES,1D,N,Y
+2741530,1458,XLFDJKJEYMKLJX-YFHOEESVSA-N,InChIKey,1D,N,Y
+2741532,1458,""InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-"",InChI,1D,N,Y
+2741531,1458,CCC\C=C1/OC(=O)c2c(O)cccc12,SMILES,1D,N,Y
+2741535,1617,UTIBHEBNILDQKX-LQOKPSQISA-M,InChIKey,1D,N,Y
+2741227,60478,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741534,1617,""InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+"",InChI,1D,N,Y
+2741533,1617,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O,SMILES,1D,N,Y
+2741536,1865,OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2741538,1865,CSMYCLLHRFFFLG-IRHMCKRBSA-N,InChIKey,1D,N,Y
+2741537,1865,""InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1"",InChI,1D,N,Y
+2741541,1941,C[N+](C)(C)CCCC(O)=O,SMILES,1D,N,Y
+2741539,1941,JHPNVNIEXXLNTR-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2741764,5441,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741762,5441,COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,SMILES,1D,N,Y
+2741763,5441,""InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)"",InChI,1D,N,Y
+2741767,5550,FWKQNCXZGNBPFD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741765,5550,CC(C)c1ccc(C)c2ccc(C)c2c1,SMILES,1D,N,Y
+2741766,5550,""InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3"",InChI,1D,N,Y
+2741770,5552,TWVJWDMOZJXUID-SDDRHHMPSA-N,InChIKey,1D,N,Y
+2741768,5552,C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O,SMILES,1D,N,Y
+2741769,5552,""InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1"",InChI,1D,N,Y
+2741771,5555,NC(=N)NCC1COC2(CCCCC2)O1,SMILES,1D,N,Y
+2741159,60233,RZEURJLJBGDYIH-OSOMGTRNSA-N,InChIKey,1D,N,Y
+2741228,60478,""InChI=1S/C104H174N4O73/c1-21-45(121)61(137)66(142)94(152-21)178-85-62(138)53(129)33(13-109)163-101(85)167-75-42(106-30(10)118)91(160-38(18-114)58(75)134)172-79-47(123)23(3)153-95(68(79)144)176-83-51(127)27(7)157-99(72(83)148)180-87-64(140)55(131)35(15-111)165-103(87)169-77-44(108-32(12)120)93(162-40(20-116)60(77)136)174-81-49(125)25(5)155-97(70(81)146)177-84-52(128)28(8)158-100(73(84)149)181-88-65(141)56(132)36(16-112)166-104(88)170-76-43(107-31(11)119)92(161-39(19-115)59(76)135)173-80-48(124)24(4)154-96(69(80)145)175-82-50(126)26(6)156-98(71(82)147)179-86-63(139)54(130)34(14-110)164-102(86)168-74-41(105-29(9)117)90(159-37(17-113)57(74)133)171-78-46(122)22(2)151-89(150)67(78)143/h21-28,33-104,109-116,121-150H,13-20H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)/t21-,22-,23-,24-,25-,26-,27-,28-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+/m0/s1"",InChI,1D,N,Y
+2741230,60488,[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O,SMILES,1D,N,Y
+2741231,60492,CC1=C(CCC([O-])=O)C2=N\C\1=C/c1c(C)c(C=C)c3\C=C4/N=C(C=c5c(C)c(CCC([O-])=O)c(=C2)n5[Mg]n13)C(C=C)=C/4C,SMILES,1D,N,Y
+2741232,60493,[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O,SMILES,1D,N,Y
+2741234,60543,""InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/p-1/b14-13+"",InChI,1D,N,Y
+2741235,60543,NUUWITGRVBOIOF-BUHFOSPRSA-M,InChIKey,1D,N,Y
+2741233,60543,[O-]S(=O)(=O)c1cccc(c1)\N=N\c1ccccc1,SMILES,1D,N,Y
+2741240,60565,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2741239,60565,CUYUOZMVFSEFMF-XMWKXEIYSA-N,InChIKey,1D,N,Y
+2741241,60565,""InChI=1S/C28H49N2O26P/c29-13-19(40)17(38)12(51-23(13)49-5-11-16(37)20(41)14(30)24(52-11)56-57(46,47)48)6-50-27(25(42)43)2-10(18(39)22(54-27)9(35)4-32)53-28(26(44)45)1-7(33)15(36)21(55-28)8(34)3-31/h7-24,31-41H,1-6,29-30H2,(H,42,43)(H,44,45)(H2,46,47,48)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1"",InChI,1D,N,Y
+2741244,60597,XHXYXYGSUXANME-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741242,60597,""InChI=1S/C21H7Br4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-2-1-7(26-6-32)3-8(9)20(29)31-21/h1-5,27-28H"",InChI,1D,N,Y
+2741243,60597,Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br,SMILES,1D,N,Y
+2741246,60634,PGCFXITVMNNKON-ROUUACIJSA-N,InChIKey,1D,N,Y
+2741247,60634,COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O,SMILES,1D,N,Y
+2741245,60634,""InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1"",InChI,1D,N,Y
+2741250,60650,OACNEKMQXUEJNI-XTJUUCMTSA-N,InChIKey,1D,N,Y
+2741248,60650,""InChI=1S/C18H32O13/c1-5-7(20)3-8(21)17(28-5)31-15-10(22)9(4-19)29-18(13(15)25)30-14-6(2)27-16(26)12(24)11(14)23/h5-26H,3-4H2,1-2H3/t5-,6+,7-,8-,9-,10-,11+,12-,13+,14+,15+,16-,17-,18-/m1/s1"",InChI,1D,N,Y
+2741249,60650,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O,SMILES,1D,N,Y
+2741253,60700,""InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)"",InChI,1D,N,Y
+2741543,2076,NC(CC(=O)c1cc(O)ccc1N)C(O)=O,SMILES,1D,N,Y
+2741544,2076,OTDQYOVYQQZAJL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741545,2120,KVVSCMOUFCNCGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741547,2120,""InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3"",InChI,1D,N,Y
+2741546,2120,CCCCCCCCCCCCCCCc1cc(O)cc(O)c1,SMILES,1D,N,Y
+2741550,2149,KAOLEMQCYWHOJQ-SWNQZQHISA-N,InChIKey,1D,N,Y
+2741549,2149,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O,SMILES,1D,N,Y
+2741548,2149,""InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2741552,2340,CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,SMILES,1D,N,Y
+2741551,2340,WDEABJKSGGRCQA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741553,2340,""InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3"",InChI,1D,N,Y
+2741554,2422,OFLXLNCGODUUOT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741555,2422,""InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)"",InChI,1D,N,Y
+2741556,2422,CC(=O)NN,SMILES,1D,N,Y
+2741557,2425,[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C,SMILES,1D,N,Y
+2741540,1941,""InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1"",InChI,1D,N,Y
+2741542,2076,""InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)"",InChI,1D,N,Y
+2741559,2425,BJPSSVHNEGMBDQ-OAACRXHESA-N,InChIKey,1D,N,Y
+2741558,2425,""InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1"",InChI,1D,N,Y
+2741560,2430,XFSBVAOIAHNAPC-XTHSEXKGSA-N,InChIKey,1D,N,Y
+2741562,2430,[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1,SMILES,1D,N,Y
+2741561,2430,""InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1"",InChI,1D,N,Y
+2741772,5555,""InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)"",InChI,1D,N,Y
+2741773,5555,HPBNRIOWIXYZFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741774,5658,CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2741775,5658,""InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3"",InChI,1D,N,Y
+2741776,5658,UNRFDARCMOHDBJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741778,5683,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2741777,5683,""InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1"",InChI,1D,N,Y
+2741779,5683,DXVUYOAEDJXBPY-NFFDBFGFSA-N,InChIKey,1D,N,Y
+2741785,5768,FAMPSKZZVDUYOS-HRGUGZIWSA-N,InChIKey,1D,N,Y
+2741784,5768,C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1,SMILES,1D,N,Y
+2741783,5768,""InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+"",InChI,1D,N,Y
+2741786,5818,OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2741788,5818,ZQDWXGKKHFNSQK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741787,5818,""InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2"",InChI,1D,N,Y
+2741790,5834,CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O,SMILES,1D,N,Y
+2741789,5834,""InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1"",InChI,1D,N,Y
+2741791,5834,IWBJJCOKGLUQIZ-HQKKAZOISA-N,InChIKey,1D,N,Y
+2741792,5897,[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O,SMILES,1D,N,Y
+2741794,5897,SFVVQRJOGUKCEG-XTWPYSKKSA-N,InChIKey,1D,N,Y
+2741793,5897,""InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1"",InChI,1D,N,Y
+2741796,6128,""InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)"",InChI,1D,N,Y
+2741797,6128,CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1,SMILES,1D,N,Y
+2741795,6128,DKYWVDODHFEZIM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741799,6472,""InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1"",InChI,1D,N,Y
+2741798,6472,OJMMVQQUTAEWLP-KIDUDLJLSA-N,InChIKey,1D,N,Y
+2741800,6472,CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2741803,6499,UXVRTOKOJOMENI-WLPVFMORSA-N,InChIKey,1D,N,Y
+2741801,6499,""InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1"",InChI,1D,N,Y
+2741802,6499,CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O,SMILES,1D,N,Y
+2741805,6532,""InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3"",InChI,1D,N,Y
+2741804,6532,CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2741806,6532,RDOIQAHITMMDAJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741807,6556,""InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1"",InChI,1D,N,Y
+2741809,6556,[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O,SMILES,1D,N,Y
+2741808,6556,ZGALAVFQYJOLRQ-XLMCSZFMSA-N,InChIKey,1D,N,Y
+2741811,6579,O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741812,6579,RNDGJCZQVKFBPI-ASDZUOGYSA-N,InChIKey,1D,N,Y
+2741810,6579,""InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1"",InChI,1D,N,Y
+2741814,6604,ZAGRKAFMISFKIO-QMTHXVAHSA-N,InChIKey,1D,N,Y
+2741815,6604,[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34,SMILES,1D,N,Y
+2741813,6604,""InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1"",InChI,1D,N,Y
+2741818,6723,RQZAXGRLVPAYTJ-GQFGMJRRSA-N,InChIKey,1D,N,Y
+2741817,6723,""InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1"",InChI,1D,N,Y
+2741816,6723,[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C,SMILES,1D,N,Y
+2741158,60233,""InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)19-12-13-30-76-51(92)26-20-41-17-14-18-42(31-41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-15-10-9-11-16-40)65(107)83-46(23-28-54(96)97)64(106)86-57(35(2)3)68(110)84-44(21-25-50(75)91)62(104)82-45(22-27-53(94)95)63(105)85-47(70(112)113)24-29-55(98)99/h9-11,14-18,20,26,31,35-38,43-49,57-59,89H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1"",InChI,1D,N,Y
+2741162,60234,KMYLUWLRCJIQBK-IFOGSSKMSA-N,InChIKey,1D,N,Y
+2741161,60234,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2741160,60234,""InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)16-12-13-31-76-51(92)27-19-40-17-20-42(21-18-40)71(72,73)74)67(109)77-34-52(93)80-48(32-41-14-10-9-11-15-41)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-11,14-15,17-21,27,35-38,43-49,57-59,89H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1"",InChI,1D,N,Y
+2741163,60238,RWTVPHXIKDJXFS-BMVJGZAPSA-N,InChIKey,1D,N,Y
+2741164,60238,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2741165,60238,""InChI=1S/C71H101F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,35-38,43-49,57-59,89H,8,14-15,20-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1"",InChI,1D,N,Y
+2741168,60241,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2741166,60241,MYDRTQFLXCNCAG-YOADDMFFSA-N,InChIKey,1D,N,Y
+2741167,60241,""InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16+,17+,18-,19-,20+,21+/m1/s1"",InChI,1D,N,Y
+2741169,60262,NCCOP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2741171,60283,CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2741170,60283,XKOPXXUOWZQFQE-SDBHATRESA-N,InChIKey,1D,N,Y
+2741172,60283,""InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1"",InChI,1D,N,Y
+2741252,60700,OC(=O)CCCCCBr,SMILES,1D,N,Y
+2741251,60700,NVRVNSHHLPQGCU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741255,60701,YSXDKDWNIPOSMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741254,60701,""InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)"",InChI,1D,N,Y
+2741256,60701,OC(=O)CCCCCl,SMILES,1D,N,Y
+2741258,60707,YTDVNFDGHHHPEE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741257,60707,OC(=O)CCc1ccccc1C(F)(F)F,SMILES,1D,N,Y
+2741259,60707,""InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)"",InChI,1D,N,Y
+2741262,60720,InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2,InChI,1D,N,Y
+2741260,60720,NTHWMYGWWRZVTN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741261,60720,[Na+].[Na+].[O-][Si]([O-])=O,SMILES,1D,N,Y
+2741265,60722,AKWGRDPPGYFWIW-MAZCIEHSSA-N,InChIKey,1D,N,Y
+2741263,60722,""InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-"",InChI,1D,N,Y
+2741264,60722,CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC,SMILES,1D,N,Y
+2741268,60728,""InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)"",InChI,1D,N,Y
+2741267,60728,KEECCEWTUVWFCV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741266,60728,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,SMILES,1D,N,Y
+2741271,60763,TUARVSWVPPVUGS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741270,60763,[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2741269,60763,""InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)"",InChI,1D,N,Y
+2741274,60777,ZGCHLOWZNKRZSN-NTSWFWBYSA-N,InChIKey,1D,N,Y
+2741272,60777,[H]C(=O)C(=O)C[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2741273,60777,""InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1"",InChI,1D,N,Y
+2741277,60781,Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O,SMILES,1D,N,Y
+2741275,60781,DOYFLSPMQPPZHQ-QMTPWJOESA-N,InChIKey,1D,N,Y
+2741276,60781,""InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m1/s1"",InChI,1D,N,Y
+2741280,60789,O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2741279,60789,HUCIWBPMHXGLFM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741278,60789,""InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2"",InChI,1D,N,Y
+2741281,60792,CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O,SMILES,1D,N,Y
+2741282,60792,NZXKDOXHBHYTKP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2741283,60792,""InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1"",InChI,1D,N,Y
+2741286,60799,""InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1"",InChI,1D,N,Y
+2741565,2505,[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12,SMILES,1D,N,Y
+2741564,2505,LYDBAPNRLUDIAS-GPQHGYBDSA-N,InChIKey,1D,N,Y
+2741563,2505,""InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1"",InChI,1D,N,Y
+2741567,2569,IDBPHNDTYPBSNI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741568,2569,CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC,SMILES,1D,N,Y
+2741566,2569,""InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3"",InChI,1D,N,Y
+2741570,2755,Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O,SMILES,1D,N,Y
+2741571,2755,AHKDJQYHVWSRLT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741569,2755,""InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H"",InChI,1D,N,Y
+2741572,2781,""InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3"",InChI,1D,N,Y
+2741574,2781,COC1=C(O)C=CC(=C1)C(C)=O,SMILES,1D,N,Y
+2741573,2781,DFYRUELUNQRZTB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741576,2788,""InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)"",InChI,1D,N,Y
+2741577,2788,IEJXVRYNEISIKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741575,2788,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,SMILES,1D,N,Y
+2741579,2896,GXDALQBWZGODGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741578,2896,COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1,SMILES,1D,N,Y
+2741580,2896,""InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)"",InChI,1D,N,Y
+2741583,2904,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,SMILES,1D,N,Y
+2741581,2904,METKIMKYRPQLGS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741582,2904,""InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)"",InChI,1D,N,Y
+2741585,2911,SHZPNDRIDUBNMH-NIJVSVLQSA-L,InChIKey,1D,N,Y
+2741584,2911,""InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1"",InChI,1D,N,Y
+2741586,2911,O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O,SMILES,1D,N,Y
+2741589,2946,CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12,SMILES,1D,N,Y
+2741823,6838,VRQVVMDWGGWHTJ-CQSZACIVSA-N,InChIKey,1D,N,Y
+2741822,6838,""InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1"",InChI,1D,N,Y
+2741824,6838,COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,SMILES,1D,N,Y
+2741827,6854,""InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3"",InChI,1D,N,Y
+2741825,6854,CSSCC=C,SMILES,1D,N,Y
+2741826,6854,XNZOTQPMYMCTBZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741829,6950,""InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3"",InChI,1D,N,Y
+2741828,6950,RONZAEMNMFQXRA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741173,60299,""InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13?,14+/m1/s1"",InChI,1D,N,Y
+2741285,60799,YQEZLKZALYSWHR-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2741284,60799,CN[C@@]1(CCCCC1=O)c1ccccc1Cl,SMILES,1D,N,Y
+2741287,60824,N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O,SMILES,1D,N,Y
+2741288,60824,UTUGCGABRJMXQS-JTQLQIEISA-N,InChIKey,1D,N,Y
+2741289,60824,""InChI=1S/C11H16N2O4/c12-10(11(16)17)2-1-5-13-8(6-14)3-4-9(13)7-15/h3-4,6,10,15H,1-2,5,7,12H2,(H,16,17)/t10-/m0/s1"",InChI,1D,N,Y
+2741290,60856,N[C@H]1[C@H](C=CCC1=O)C(O)=O,SMILES,1D,N,Y
+2741292,60856,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m0/s1"",InChI,1D,N,Y
+2741291,60856,AQGCSVBPRRQXIN-NJGYIYPDSA-N,InChIKey,1D,N,Y
+2741293,60886,VHTQQDXPNUTMNB-ONEGZZNKSA-M,InChIKey,1D,N,Y
+2741295,60886,[H]\C(C=C)=C(/O)C([O-])=O,SMILES,1D,N,Y
+2741294,60886,""InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+"",InChI,1D,N,Y
+2741298,60916,""InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)"",InChI,1D,N,Y
+2741296,60916,CUEQHYJSSUSIFI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741297,60916,CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O,SMILES,1D,N,Y
+2741301,60920,""InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m1/s1"",InChI,1D,N,Y
+2741300,60920,VWPOSFSPZNDTMJ-VHDGCEQUSA-N,InChIKey,1D,N,Y
+2741299,60920,CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12,SMILES,1D,N,Y
+2741302,60928,VGVHVNDLCYSGNE-XOGYUZJNSA-N,InChIKey,1D,N,Y
+2741303,60928,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O,SMILES,1D,N,Y
+2741304,60928,""InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16+,17+,18?,19+,20-/m1/s1"",InChI,1D,N,Y
+2741306,60933,WAUPBDVHJXXZGW-HXPULJKESA-K,InChIKey,1D,N,Y
+2741307,60933,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[N+](C)(C)C,SMILES,1D,N,Y
+2741305,60933,""InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2741587,2946,""InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3"",InChI,1D,N,Y
+2741588,2946,SEBMTIQKRHYNIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741591,2953,COP(=S)(OC)SCn1nnc2ccccc2c1=O,SMILES,1D,N,Y
+2741590,2953,""InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3"",InChI,1D,N,Y
+2741592,2953,CJJOSEISRRTUQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741595,3001,""InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2741593,3001,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2741594,3001,NBMKJKDGKREAPL-DVTGEIKXSA-N,InChIKey,1D,N,Y
+2741598,3015,""InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)"",InChI,1D,N,Y
+2741597,3015,RIOXQFHNBCKOKP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741596,3015,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,SMILES,1D,N,Y
+2741599,3020,[Cl-].C[N+](C)([*])Cc1ccccc1,SMILES,1D,N,Y
+2741602,3131,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,SMILES,1D,N,Y
+2741600,3131,""InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H"",InChI,1D,N,Y
+2741601,3131,JFIOVJDNOJYLKP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741604,3181,OZVBMTJYIDMWIL-AYFBDAFISA-N,InChIKey,1D,N,Y
+2741603,3181,""InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1"",InChI,1D,N,Y
+2742055,15360,UNRQTHVKJQUDDF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742056,15360,CC(=O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2742057,15360,""InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1"",InChI,1D,N,Y
+2742059,15366,""InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"",InChI,1D,N,Y
+2742060,15366,CC(O)=O,SMILES,1D,N,Y
+2742058,15366,QTBSBXVTEAMEQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742063,15382,[H][C@]1(CCC(C)=CC1)C(C)=C,SMILES,1D,N,Y
+2742061,15382,XMGQYMWWDOXHJM-JTQLQIEISA-N,InChIKey,1D,N,Y
+2742062,15382,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1"",InChI,1D,N,Y
+2742064,15386,O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O,SMILES,1D,N,Y
+2742066,15386,FOTICWSJABVKPW-JSGCOSHPSA-N,InChIKey,1D,N,Y
+2742065,15386,""InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1"",InChI,1D,N,Y
+2742069,15388,CC(=C)[C@H]1CC=C(C)[C@H](O)C1,SMILES,1D,N,Y
+2742067,15388,BAVONGHXFVOKBV-VHSXEESVSA-N,InChIKey,1D,N,Y
+2742068,15388,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1"",InChI,1D,N,Y
+2742072,15389,BAVONGHXFVOKBV-ZJUUUORDSA-N,InChIKey,1D,N,Y
+2742070,15389,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1"",InChI,1D,N,Y
+2742071,15389,CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1,SMILES,1D,N,Y
+2742073,15392,CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O,SMILES,1D,N,Y
+2742074,15392,""InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1"",InChI,1D,N,Y
+2742075,15392,UDIUFGIXIGLRSM-WKEGUHRASA-N,InChIKey,1D,N,Y
+2742077,15396,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,SMILES,1D,N,Y
+2742316,16131,BBJOGQWGYPHPCA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742318,16131,NNc1ccc(CO)cc1,SMILES,1D,N,Y
+2742319,16132,ALQNUOMIEBHXQG-CRCLSJGQSA-N,InChIKey,1D,N,Y
+2742320,16132,O[C@H](COP(O)(O)=O)[C@@H](O)CC=O,SMILES,1D,N,Y
+2742321,16132,""InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1"",InChI,1D,N,Y
+2742322,16134,InChI=1S/H3N/h1H3,InChI,1D,N,Y
+2742323,16134,[H]N([H])[H],SMILES,1D,N,Y
+2742324,16134,QGZKDVFQNNGYKY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742325,16144,""InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3"",InChI,1D,N,Y
+2742327,16144,JRPHGDYSKGJTKZ-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2742326,16144,[O-]P([O-])([O-])=[Se],SMILES,1D,N,Y
+2742328,16174,""InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1"",InChI,1D,N,Y
+2742329,16174,DAEAPNUQQAICNR-RRKCRQDMSA-N,InChIKey,1D,N,Y
+2742330,16174,Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1,SMILES,1D,N,Y
+2742333,16182,""InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3"",InChI,1D,N,Y
+2742076,15396,""InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1"",InChI,1D,N,Y
+2742078,15396,DSSYKIVIOFKYAU-XCBNKYQSSA-N,InChIKey,1D,N,Y
+2742081,15399,""InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1"",InChI,1D,N,Y
+2742080,15399,CC(=C)[C@H]1CC=C(C)C(=O)C1,SMILES,1D,N,Y
+2742079,15399,ULDHMXUKGWMISQ-VIFPVBQESA-N,InChIKey,1D,N,Y
+2742083,15404,""InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1"",InChI,1D,N,Y
+2742084,15404,O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2742082,15404,OEJZZCGRGVFWHK-WVZVXSGGSA-K,InChIKey,1D,N,Y
+2742086,15412,NWZYYCVIOKVTII-SFOWXEAESA-N,InChIKey,1D,N,Y
+2742085,15412,""InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1"",InChI,1D,N,Y
+2742087,15412,NC(=O)N[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2742090,15416,TUJQVRFWMWRMIO-LHYCJURKSA-N,InChIKey,1D,N,Y
+2742088,15416,[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)CO)C(=C)C4,SMILES,1D,N,Y
+2742089,15416,""InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2742093,15421,[H]C(=O)C1=CCC(CC1)C(C)=C,SMILES,1D,N,Y
+2742331,16182,BYGQBDHUGHBGMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742332,16182,[H]C(=O)C(C)CC,SMILES,1D,N,Y
+2742334,16232,N[C@@H](CCCCNC([*])=O)C(O)=O,SMILES,1D,N,Y
+2742337,16236,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742335,16236,""InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3"",InChI,1D,N,Y
+2742336,16236,CCO,SMILES,1D,N,Y
+2742341,16257,""InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1"",InChI,1D,N,Y
+2742339,16257,QUTYKIXIUDQOLK-PRJMDXOYSA-N,InChIKey,1D,N,Y
+2742340,16257,O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O,SMILES,1D,N,Y
+2742344,16288,CC(=O)OCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2742342,16288,FCXZBWSIAGGPCB-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2742343,16288,""InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2742346,16294,""InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)"",InChI,1D,N,Y
+2742345,16294,HNYOPLTXPVRDBG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742347,16294,O=C1CC(=O)NC(=O)N1,SMILES,1D,N,Y
+2742348,16299,PICFAMQFTUCMDC-PNHWDRBUSA-N,InChIKey,1D,N,Y
+2742349,16299,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CNCC2=O,SMILES,1D,N,Y
+2742350,16299,""InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1"",InChI,1D,N,Y
+2742353,16313,OC(=O)[C@H]1CCCN1,SMILES,1D,N,Y
+2742351,16313,""InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1"",InChI,1D,N,Y
+2742352,16313,ONIBWKKTOPOVIA-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2742355,16315,[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45,SMILES,1D,N,Y
+2742354,16315,PFBSOANQDDTNGJ-YNHQPCIGSA-N,InChIKey,1D,N,Y
+2742356,16315,""InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1"",InChI,1D,N,Y
+2742357,16329,WXBLSQNZKMJACT-SUZIGWMFSA-N,InChIKey,1D,N,Y
+2742091,15421,RUMOYJJNUMEFDD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742094,15423,""InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1"",InChI,1D,N,Y
+2742096,15423,GQHALSXZONOXGJ-WHJCQOFKSA-N,InChIKey,1D,N,Y
+2742095,15423,[H][C@]12CC(=O)N1[C@H](C(O)=O)\C(O2)=C\CN,SMILES,1D,N,Y
+2742098,15432,COC(=O)CCc1c(C)c2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(n56)n2c1=C8)C(C)=C3C=C,SMILES,1D,N,Y
+2742099,15432,""InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;"",InChI,1D,N,Y
+2742097,15432,JHTBRMHXRULRGV-NCCDZXNNSA-M,InChIKey,1D,N,Y
+2742100,15437,OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O,SMILES,1D,N,Y
+2742101,15437,""InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)"",InChI,1D,N,Y
+2742102,15437,HUHWZXWWOFSFKF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742104,15448,PWNCFVRYBIYOCK-SVHODSNWSA-N,InChIKey,1D,N,Y
+2742105,15448,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1,SMILES,1D,N,Y
+2742103,15448,""InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2742092,15421,""InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3"",InChI,1D,N,Y
+2742359,16329,""InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1"",InChI,1D,N,Y
+2742358,16329,C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742361,16330,""InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2742360,16330,NVKAWKQGWWIWPM-ABEVXSGRSA-N,InChIKey,1D,N,Y
+2742362,16330,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2742363,16344,BPMFZUMJYQTVII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742365,16344,""InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)"",InChI,1D,N,Y
+2742364,16344,C(CNC(=N)N)(O)=O,SMILES,1D,N,Y
+2742366,16364,CHGPEDOMXOLANF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742368,16364,Oc1ccc(O)nc1,SMILES,1D,N,Y
+2742106,15457,""InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1"",InChI,1D,N,Y
+2742108,15457,XYGOWHUIVNMEIA-NOUMMWROSA-N,InChIKey,1D,N,Y
+2742107,15457,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O,SMILES,1D,N,Y
+2742110,15475,CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2742109,15475,WNVFJMYPVBOLKV-YLNUKALLSA-N,InChIKey,1D,N,Y
+2742111,15475,""InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1"",InChI,1D,N,Y
+2742112,15485,VGEBXBQECGWCRH-JXUSAFQPSA-N,InChIKey,1D,N,Y
+2742113,15485,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O,SMILES,1D,N,Y
+2742114,15485,""InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2742117,15501,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO,SMILES,1D,N,Y
+2742115,15501,AMSWDUXCNHIVFP-ZMHDXICWSA-N,InChIKey,1D,N,Y
+2742116,15501,""InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1"",InChI,1D,N,Y
+2742118,15505,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O,SMILES,1D,N,Y
+2742120,15505,WBCJUEJWJADAGR-CRVKRRNDSA-N,InChIKey,1D,N,Y
+2742367,16364,""InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)"",InChI,1D,N,Y
+2742371,16398,C[C@H](O)[C@@H](N)C(O)=O,SMILES,1D,N,Y
+2742369,16398,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1"",InChI,1D,N,Y
+2742370,16398,AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,1D,N,Y
+2742373,16400,YRRAGUMVDQQZIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742372,16400,Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O,SMILES,1D,N,Y
+2742374,16400,""InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H"",InChI,1D,N,Y
+2742376,16469,VOXZDWNPVJITMN-ZBRFXRBCSA-N,InChIKey,1D,N,Y
+2742375,16469,""InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1"",InChI,1D,N,Y
+2742377,16469,[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21,SMILES,1D,N,Y
+2742379,16473,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS(O)(=O)=O,SMILES,1D,N,Y
+2742380,16473,JOVLCJDINAUYJW-VWUMJDOOSA-N,InChIKey,1D,N,Y
+2742378,16473,""InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2742383,16474,ACFIXJIJDZMPPO-NNYOXOHSSA-N,InChIKey,1D,N,Y
+2742119,15505,""InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2742122,15508,CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2742123,15508,XZQYPTBYQYZGRU-FHDVEODPSA-N,InChIKey,1D,N,Y
+2742121,15508,""InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2742124,15509,[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O,SMILES,1D,N,Y
+2742125,15509,KVAQAPQXOXTRAE-HSJNEKGZSA-N,InChIKey,1D,N,Y
+2742126,15509,""InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2742128,15512,""InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1"",InChI,1D,N,Y
+2742129,15512,CCSDHAPTHIKZLY-VKBDFPRVSA-N,InChIKey,1D,N,Y
+2742127,15512,C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2742130,15518,QHRGJMIMHCLHRG-FUEUKBNZSA-N,InChIKey,1D,N,Y
+2742131,15518,[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2742382,16474,NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2742381,16474,""InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1"",InChI,1D,N,Y
+2742384,16475,C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O,SMILES,1D,N,Y
+2742385,16475,YBMOTEQVMANKGX-JAMMHHFISA-O,InChIKey,1D,N,Y
+2742386,16475,""InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1"",InChI,1D,N,Y
+2742388,16494,OC(=O)CCCCC1CCSS1,SMILES,1D,N,Y
+2742389,16494,""InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)"",InChI,1D,N,Y
+2742387,16494,AGBQKNBQESQNJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742390,16501,OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2742391,16501,""InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1"",InChI,1D,N,Y
+2742392,16501,QXKAIJAYHKCRRA-YVZJFKFKSA-M,InChIKey,1D,N,Y
+2742395,16525,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O,SMILES,1D,N,Y
+2742393,16525,BHTRKEVKTKCXOH-BJLOMENOSA-N,InChIKey,1D,N,Y
+2742394,16525,""InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1"",InChI,1D,N,Y
+2742397,16530,CC(C)C(=O)C(O)=O,SMILES,1D,N,Y
+2742398,16530,""InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)"",InChI,1D,N,Y
+2742396,16530,QHKABHOOEWYVLI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742400,16550,""InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)"",InChI,1D,N,Y
+2742401,16550,QLAHWTNCEYYDRR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742399,16550,NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742404,16554,UODZHRGDSPLRMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742403,16554,NCCCCNCCCCN,SMILES,1D,N,Y
+2742402,16554,""InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2"",InChI,1D,N,Y
+2742407,16557,Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O,SMILES,1D,N,Y
+2742405,16557,""InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)"",InChI,1D,N,Y
+2742406,16557,WWSKELVNYRIPTL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742408,16558,ILJSQTXMGCGYMG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742132,15518,""InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1"",InChI,1D,N,Y
+2742134,15541,SIARJEKBADXQJG-LFZQUHGESA-N,InChIKey,1D,N,Y
+2742135,15541,CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N,SMILES,1D,N,Y
+2742410,16558,CC(=O)CC(=O)CC(O)=O,SMILES,1D,N,Y
+2742409,16558,""InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)"",InChI,1D,N,Y
+2742411,16559,O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2742413,16559,YUGIACRENOQGMV-DBFWEQBMSA-N,InChIKey,1D,N,Y
+2742412,16559,""InChI=1S/C27H26O17/c28-11-4-1-8(5-13(11)30)14-7-12(29)10-3-2-9(6-15(10)41-14)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1"",InChI,1D,N,Y
+2742416,16563,""InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1"",InChI,1D,N,Y
+2742414,16563,[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21,SMILES,1D,N,Y
+2742415,16563,AEQDJSLRWYMAQI-KRWDZBQOSA-N,InChIKey,1D,N,Y
+2742417,16580,MYVLYOJYVMLSFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742418,16580,C1(C2=CC=CC=C2)=CC=C(C=C1)NO,SMILES,1D,N,Y
+2742419,16580,""InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H"",InChI,1D,N,Y
+2742420,16584,""InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)"",InChI,1D,N,Y
+2742133,15541,""InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2742137,15543,""InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2742136,15543,UATIGEHITDTAGF-CITAKDKDSA-N,InChIKey,1D,N,Y
+2742138,15543,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C,SMILES,1D,N,Y
+2742141,15565,CC1=CC=C[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742140,15565,FTZZKLFGNQOODA-NKWVEPMBSA-N,InChIKey,1D,N,Y
+2742139,15565,""InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1"",InChI,1D,N,Y
+2742142,15577,XUBCLKHKJZCPFZ-UMKPQZCOSA-N,InChIKey,1D,N,Y
+2742143,15577,""InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1"",InChI,1D,N,Y
+2742144,15577,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C,SMILES,1D,N,Y
+2742145,15590,WTIIULQJLZEHGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742146,15590,CC(C(O)=O)C(C)(O)C(O)=O,SMILES,1D,N,Y
+2742147,15590,""InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2742150,15596,SVOZVFTXNDIEBH-NWALNABHSA-N,InChIKey,1D,N,Y
+2742422,16584,CC(=C)CCOP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2742421,16584,NUHSROFQTUXZQQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742423,16606,OZOUTQJDMGSCPN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742425,16606,""InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)"",InChI,1D,N,Y
+2742424,16606,OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1,SMILES,1D,N,Y
+2742427,16609,""InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1"",InChI,1D,N,Y
+2742426,16609,FYWIDDXZIOQEQU-SVXWRWBYSA-N,InChIKey,1D,N,Y
+2742428,16609,OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742431,16616,""InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3"",InChI,1D,N,Y
+2742430,16616,[H]C(=NOC)C(C)C,SMILES,1D,N,Y
+2742429,16616,BWDHKWDASNPZLC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742432,16618,[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O,SMILES,1D,N,Y
+2742434,16628,""InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)"",InChI,1D,N,Y
+2742435,16628,CNC(N)=N,SMILES,1D,N,Y
+2742148,15596,""InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1"",InChI,1D,N,Y
+2742149,15596,COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\C=C\C(O)=O,SMILES,1D,N,Y
+2742152,15598,CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2742151,15598,""InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3"",InChI,1D,N,Y
+2742153,15598,YNOXCRMFGMSKIJ-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2742154,15609,""InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)"",InChI,1D,N,Y
+2742156,15609,NCNC(N)=O,SMILES,1D,N,Y
+2742155,15609,CKLDBLDTILPFHV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742157,15617,CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C,SMILES,1D,N,Y
+2742159,15617,XAVVMXGLKJSJDU-NSNBCYBJSA-N,InChIKey,1D,N,Y
+2742433,16628,CHJJGSNFBQVOTG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742438,16630,SLWWJZMPHJJOPH-PHDIDXHHSA-M,InChIKey,1D,N,Y
+2742437,16630,O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2742436,16630,""InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1"",InChI,1D,N,Y
+2742440,16639,""InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1"",InChI,1D,N,Y
+2742441,16639,ZEYHEAKUIGZSGI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742439,16639,COc1ccc(cc1)C([O-])=O,SMILES,1D,N,Y
+2742444,16647,C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2742158,15617,""InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1"",InChI,1D,N,Y
+2742160,15620,YPIGGYHFMKJNKV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742161,15620,CCNCC(O)=O,SMILES,1D,N,Y
+2742162,15620,""InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2742165,15627,DSNBHJFQCNUKMA-SCKDECHMSA-N,InChIKey,1D,N,Y
+2742164,15627,CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2742163,15627,""InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1"",InChI,1D,N,Y
+2742167,15630,WPLPEZUSILBTGP-LTNYKQEOSA-N,InChIKey,1D,N,Y
+2742168,15630,CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2742166,15630,""InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1"",InChI,1D,N,Y
+2742169,15631,SGTUOBURCVMACZ-CIQDQOFUSA-N,InChIKey,1D,N,Y
+2742171,15631,""InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1"",InChI,1D,N,Y
+2742170,15631,CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2742173,15651,""InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1"",InChI,1D,N,Y
+2742174,15651,UFPQIRYSPUYQHK-WAQVJNLQSA-N,InChIKey,1D,N,Y
+2742172,15651,CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O,SMILES,1D,N,Y
+2742442,16647,KNYGWWDTPGSEPD-LFRDXLMFSA-N,InChIKey,1D,N,Y
+2742443,16647,""InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1"",InChI,1D,N,Y
+2742447,16652,HGMDNMBBCKDWTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742446,16652,NC(=N)NCCCCNC(N)=N,SMILES,1D,N,Y
+2742445,16652,""InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)"",InChI,1D,N,Y
+2742449,16671,[H]C(=O)CCCNC(N)=N,SMILES,1D,N,Y
+2742450,16671,""InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)"",InChI,1D,N,Y
+2742448,16671,VCOFTLCIPLEZKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742451,16675,GJAWHXHKYYXBSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742453,16675,OC(=O)c1cccnc1C(O)=O,SMILES,1D,N,Y
+2742452,16675,""InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2742454,16682,LJLLAWRMBZNPMO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742456,16682,CC(=O)NCCC(O)=O,SMILES,1D,N,Y
+2742455,16682,""InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2742458,16689,""InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1"",InChI,1D,N,Y
+2742175,15682,N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742176,15682,KDZOASGQNOPSCU-ZBHICJROSA-N,InChIKey,1D,N,Y
+2742177,15682,""InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1"",InChI,1D,N,Y
+2742180,15687,C[C@H](O)C(C)=O,SMILES,1D,N,Y
+2742178,15687,""InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1"",InChI,1D,N,Y
+2742179,15687,ROWKJAVDOGWPAT-VKHMYHEASA-N,InChIKey,1D,N,Y
+2742181,15704,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12,SMILES,1D,N,Y
+2742182,15711,O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742184,15711,""InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1"",InChI,1D,N,Y
+2742183,15711,XUACNUJFOIKYPQ-BKQXGZDCSA-N,InChIKey,1D,N,Y
+2742187,15716,COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12,SMILES,1D,N,Y
+2742185,15716,""InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3"",InChI,1D,N,Y
+2742186,15716,LEHAJESKGINQOW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742188,15721,OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2742190,15721,JDTUMPKOJBQPKX-GBNDHIKLSA-N,InChIKey,1D,N,Y
+2742459,16689,OCC(O)(CO)[C@@H](O)C=O,SMILES,1D,N,Y
+2742457,16689,AVGPOAXYRRIZMM-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2742462,16690,KCPMACXZAITQAX-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2742461,16690,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O,SMILES,1D,N,Y
+2742460,16690,""InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2742463,16699,UQIGQRSJIKIPKZ-VKHMYHEASA-M,InChIKey,1D,N,Y
+2742464,16699,OC[C@@H](O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2742465,16699,""InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2742466,16706,""InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H"",InChI,1D,N,Y
+2742468,16706,Oc1ccccc1I,SMILES,1D,N,Y
+2742467,16706,KQDJTBPASNJQFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742469,16710,O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2742470,16710,""InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1"",InChI,1D,N,Y
+2742471,16710,YAHZABJORDUQGO-NQXXGFSBSA-N,InChIKey,1D,N,Y
+2742474,16725,ZHDLAGPONFNQMZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742472,16725,""InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)"",InChI,1D,N,Y
+2742473,16725,CC(C)c1ccc(C(O)=O)c(O)c1O,SMILES,1D,N,Y
+2742475,16735,""InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1"",InChI,1D,N,Y
+2742477,16735,BUJZTFINDCQRGP-ZTVLJYEESA-N,InChIKey,1D,N,Y
+2742476,16735,CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2742189,15721,""InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1"",InChI,1D,N,Y
+2742192,15725,XFNJVJPLKCPIBV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742191,15725,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,InChI,1D,N,Y
+2742193,15725,NCCCN,SMILES,1D,N,Y
+2742196,15739,JJWLVOIRVHMVIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742194,15739,CC(C)N,SMILES,1D,N,Y
+2742195,15739,""InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3"",InChI,1D,N,Y
+2742197,15741,KDYFGRWQOYBRFD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742198,15741,OC(=O)CCC(O)=O,SMILES,1D,N,Y
+2742199,15741,""InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)"",InChI,1D,N,Y
+2742202,15765,WTDRDQBEARUVNC-LURJTMIESA-N,InChIKey,1D,N,Y
+2742201,15765,""InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1"",InChI,1D,N,Y
+2742200,15765,N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O,SMILES,1D,N,Y
+2742204,15793,Nc1c(O)cccc1C(O)=O,SMILES,1D,N,Y
+2742205,15793,""InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)"",InChI,1D,N,Y
+2742203,15793,WJXSWCUQABXPFS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742208,15794,KQPYUDDGWXQXHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742207,15794,Oc1cccc2C(=O)C=CC(=O)c12,SMILES,1D,N,Y
+2742206,15794,""InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H"",InChI,1D,N,Y
+2742213,15827,""InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1"",InChI,1D,N,Y
+2742479,16741,XSSDYIMYZONMBL-BZNQNGANSA-N,InChIKey,1D,N,Y
+2742480,16741,""InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1"",InChI,1D,N,Y
+2742478,16741,OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742483,16766,FIKLRROSHXQNFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742481,16766,""InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2742482,16766,CC1(CC(O)=O)OC(=O)C=C1,SMILES,1D,N,Y
+2742485,16790,[H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C,SMILES,1D,N,Y
+2742484,16790,ZQHDSLZHMAUUQK-ZTYGKHTCSA-N,InChIKey,1D,N,Y
+2741937,9589,""InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H"",InChI,1D,N,Y
+2741938,9589,MTKNGOHFNXIVOS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741940,9592,""InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+"",InChI,1D,N,Y
+2741941,9592,UIERETOOQGIECD-ONEGZZNKSA-N,InChIKey,1D,N,Y
+2741939,9592,[H]\C(C)=C(\C)C(O)=O,SMILES,1D,N,Y
+2741943,9611,CC(N)C(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2741944,9611,""InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)"",InChI,1D,N,Y
+2741942,9611,BUJAGSGYPOAWEI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741945,9642,MQUQNUAYKLCRME-INIZCTEOSA-N,InChIKey,1D,N,Y
+2741947,9642,""InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1"",InChI,1D,N,Y
+2741946,9642,Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl,SMILES,1D,N,Y
+2741948,9688,[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1,SMILES,1D,N,Y
+2741950,9688,""InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1"",InChI,1D,N,Y
+2741949,9688,HNEGCRMUYSKRRR-NWHWRWDZSA-N,InChIKey,1D,N,Y
+2741952,9701,""InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1"",InChI,1D,N,Y
+2741953,9701,CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,SMILES,1D,N,Y
+2741951,9701,NPRHVSBSZMAEIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741956,9702,[Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,SMILES,1D,N,Y
+2741954,9702,NXKAZKHSCKBZCB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2741955,9702,""InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2741957,9884,ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2741958,9884,IDPUKCWIGUEADI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2741959,9884,""InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)"",InChI,1D,N,Y
+2741967,10048,YMOPVQQBWLGDOD-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2741966,10048,O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O,SMILES,1D,N,Y
+2741968,10048,""InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2741970,10093,BLGXFZZNTVWLAY-SCYLSFHTSA-N,InChIKey,1D,N,Y
+2741971,10093,""InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1"",InChI,1D,N,Y
+2741969,10093,[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2,SMILES,1D,N,Y
+2741972,10106,C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1,SMILES,1D,N,Y
+2741974,10106,""InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1"",InChI,1D,N,Y
+2741973,10106,MBMQEIFVQACCCH-QBODLPLBSA-N,InChIKey,1D,N,Y
+2741977,10329,HLRUKOJSWOKCPP-SYQHCUMBSA-N,InChIKey,1D,N,Y
+2741976,10329,Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C,SMILES,1D,N,Y
+2741975,10329,""InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1"",InChI,1D,N,Y
+2741980,10441,C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C,SMILES,1D,N,Y
+2741978,10441,""InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1"",InChI,1D,N,Y
+2741979,10441,OJYKYCDSGQGTRJ-GQYWAMEOSA-N,InChIKey,1D,N,Y
+2742214,15827,IWVSYNGKNZFSSA-PTDVUUCPSA-N,InChIKey,1D,N,Y
+2742212,15827,N[C@@H](CCCNC(=N)N[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2742217,15838,""InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1"",InChI,1D,N,Y
+2742215,15838,UKRMDFPJXIVYCZ-BXUZGUMPSA-N,InChIKey,1D,N,Y
+2742216,15838,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742219,15842,KYOBSHFOBAOFBF-XVFCMESISA-N,InChIKey,1D,N,Y
+2742220,15842,O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O,SMILES,1D,N,Y
+2742218,15842,""InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2742222,15845,GSXOAOHZAIYLCY-HCWXCVPCSA-N,InChIKey,1D,N,Y
+2742221,15845,OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2742223,15845,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1"",InChI,1D,N,Y
+2742226,15851,N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O,SMILES,1D,N,Y
+2742225,15851,FACUYWPMDKTVFU-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2742224,15851,""InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1"",InChI,1D,N,Y
+2742227,15859,HLKXYZVTANABHZ-REOHCLBHSA-N,InChIKey,1D,N,Y
+2742229,15859,""InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1"",InChI,1D,N,Y
+2742228,15859,NC(=O)N[C@@H](CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2742232,15860,RSPBQSYWXAROOO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742231,15860,CCCCCC(=O)NC,SMILES,1D,N,Y
+2742230,15860,""InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)"",InChI,1D,N,Y
+2742234,15874,OVEAWSPZRGBTSS-LLVKDONJSA-N,InChIKey,1D,N,Y
+2742233,15874,""InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1"",InChI,1D,N,Y
+2742235,15874,OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2742236,15884,CN1[C@H]2CC[C@@H]1C[C@H](O)C2,SMILES,1D,N,Y
+2742238,15884,CYHOMWAPJJPNMW-JIGDXULJSA-N,InChIKey,1D,N,Y
+2742237,15884,""InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+"",InChI,1D,N,Y
+2742239,15888,MGTZCLMLSSAXLD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742240,15888,""InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2742241,15888,CC(=O)CCCC(O)=O,SMILES,1D,N,Y
+2742242,15924,[H]C(=CC(=O)C(O)=O)C(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2741982,10472,O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O,SMILES,1D,N,Y
+2741981,10472,""InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1"",InChI,1D,N,Y
+2741983,10472,RKDFGWAXBBGKMR-IONNQARKSA-N,InChIKey,1D,N,Y
+2741985,10965,[O-]C(=O)[C@H]1CCCC(=N1)C([O-])=O,SMILES,1D,N,Y
+2741986,10965,""InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m1/s1"",InChI,1D,N,Y
+2741984,10965,CXMBCXQHOXUCEO-SCSAIBSYSA-L,InChIKey,1D,N,Y
+2741987,10970,""InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2741988,10970,KIRGTNPWUTXDFF-PDQACDDGSA-N,InChIKey,1D,N,Y
+2742244,15924,""InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2742243,15924,WHGVLEMQINVDLH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742245,15930,MXWJVTOOROXGIU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742247,15930,""InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)"",InChI,1D,N,Y
+2742246,15930,CCNc1nc(Cl)nc(NC(C)C)n1,SMILES,1D,N,Y
+2742248,15933,OC[C@@]1(O)COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O,SMILES,1D,N,Y
+2742249,15933,""InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12?,14-/m1/s1"",InChI,1D,N,Y
+2742250,15933,SYVORCSTSYHSPN-NJYNAKMISA-N,InChIKey,1D,N,Y
+2742251,15939,""InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1"",InChI,1D,N,Y
+2742252,15939,LPLVUJXQOOQHMX-QWBHMCJMSA-N,InChIKey,1D,N,Y
+2742253,15939,[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O,SMILES,1D,N,Y
+2742254,15940,OC(=O)c1cccnc1,SMILES,1D,N,Y
+2742256,15940,""InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)"",InChI,1D,N,Y
+2742255,15940,PVNIIMVLHYAWGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742259,15951,""InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3"",InChI,1D,N,Y
+2742257,15951,VSDWHZGJGWMIRN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742258,15951,CC(C)CC(=O)c1c(O)cc(O)cc1O,SMILES,1D,N,Y
+2741989,10970,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1,SMILES,1D,N,Y
+2741991,10979,""InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1"",InChI,1D,N,Y
+2741990,10979,O[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C,SMILES,1D,N,Y
+2741992,10979,RILHUWWTCSDPAN-PHDIDXHHSA-M,InChIKey,1D,N,Y
+2741993,10986,""InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1"",InChI,1D,N,Y
+2741995,10986,CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O,SMILES,1D,N,Y
+2741994,10986,XHFVGHPGDLDEQO-ZETCQYMHSA-K,InChIKey,1D,N,Y
+2741997,11041,OC(=O)CC[C@@H]1NC=NC1=O,SMILES,1D,N,Y
+2741998,11041,HEXMLHKQVUFYME-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2741996,11041,""InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1"",InChI,1D,N,Y
+2741999,11060,""InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1"",InChI,1D,N,Y
+2742000,11060,C[N+](C)(C)C[C@@H](O)CC([O-])=O,SMILES,1D,N,Y
+2742001,11060,PHIQHXFUZVPYII-LURJTMIESA-N,InChIKey,1D,N,Y
+2742003,11867,""InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2742004,11867,KIQFUORWRVZTHT-OPTMKGCMSA-M,InChIKey,1D,N,Y
+2742002,11867,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2742007,11901,MIHNUBCEFJLAGN-DMMBONCOSA-M,InChIKey,1D,N,Y
+2742006,11901,""InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2742005,11901,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O,SMILES,1D,N,Y
+2742010,11944,""InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1"",InChI,1D,N,Y
+2742008,11944,OCc1ccc(cc1)S([O-])(=O)=O,SMILES,1D,N,Y
+2742009,11944,VVQVMHASNBSOOC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742261,15955,KGVAAXZLUAKZEO-JTQLQIEISA-N,InChIKey,1D,N,Y
+2742260,15955,""InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1"",InChI,1D,N,Y
+2742262,15955,CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12,SMILES,1D,N,Y
+2742264,15956,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,InChIKey,1D,N,Y
+2742263,15956,""InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1"",InChI,1D,N,Y
+2742265,15956,[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2,SMILES,1D,N,Y
+2742266,15963,OC[C@H](O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2742268,15963,HEBKCHPVOIAQTA-ZXFHETKHSA-N,InChIKey,1D,N,Y
+2742267,15963,""InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-"",InChI,1D,N,Y
+2742269,15987,KRURGYOKPVLRHQ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2742271,15987,[O-]S(=O)(=O)SS([O-])(=O)=O,SMILES,1D,N,Y
+2742270,15987,""InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2"",InChI,1D,N,Y
+2742272,15993,O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O,SMILES,1D,N,Y
+2742275,16000,NCCO,SMILES,1D,N,Y
+2742274,16000,HZAXFHJVJLSVMW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742273,16000,""InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2"",InChI,1D,N,Y
+2742278,16001,O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2742277,16001,LJQLQCAXBUHEAZ-UWTATZPHSA-N,InChIKey,1D,N,Y
+2742276,16001,""InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1"",InChI,1D,N,Y
+2742012,12256,WMKOZARWBMFKAS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742013,12256,Oc1ccc2c(c1)occ(-c1ccccc1)c2=O,SMILES,1D,N,Y
+2742014,12256,""InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H"",InChI,1D,N,Y
+2742015,12931,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2742016,12931,RGHNJXZEOKUKBD-MGCNEYSASA-M,InChIKey,1D,N,Y
+2742017,12931,""InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1"",InChI,1D,N,Y
+2742020,13086,[H]C(=O)C[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2742018,13086,""InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2742019,13086,HOSWPDPVFBCLSY-VKHMYHEASA-M,InChIKey,1D,N,Y
+2742022,13714,CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2742023,13714,QBQSGZSHVKFNMZ-DURRTVQMSA-N,InChIKey,1D,N,Y
+2742021,13714,""InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1"",InChI,1D,N,Y
+2742025,13997,""InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2"",InChI,1D,N,Y
+2742024,13997,XFTRTWQBIOMVPK-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2742026,13997,CC(O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2742029,14216,OCC(O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2742027,14216,TZCZUVPSFJZERP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742028,14216,""InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)"",InChI,1D,N,Y
+2742032,15036,SHGAZHPCJJPHSC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742030,15036,""InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1"",InChI,1D,N,Y
+2742031,15036,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O,SMILES,1D,N,Y
+2742033,15076,HMUBNCUQSSTAIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742035,15076,InChI=1S/Se/q-2,InChI,1D,N,Y
+2742034,15076,[Se--],SMILES,1D,N,Y
+2742011,12195,[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC([*])=O,SMILES,1D,N,Y
+2742039,15333,""InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2742040,15333,[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO,SMILES,1D,N,Y
+2742041,15333,UZKQTCBAMSWPJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742042,15336,N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O,SMILES,1D,N,Y
+2742044,15336,""InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1"",InChI,1D,N,Y
+2742043,15336,SRSPQXBFDCGXIZ-JTQLQIEISA-N,InChIKey,1D,N,Y
+2742046,15337,""InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2742047,15337,CC(NCCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2742045,15337,OAWHMSFCLIYBHE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742048,15351,""InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1"",InChI,1D,N,Y
+2742049,15351,ZSLZBFCDCINBPY-ZSJPKINUSA-N,InChIKey,1D,N,Y
+2742050,15351,CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2742051,15352,""InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14-/m1/s1"",InChI,1D,N,Y
+2742052,15352,CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2742053,15352,QBQSGZSHVKFNMZ-FDVDPPCYSA-N,InChIKey,1D,N,Y
+2742281,16009,""InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1"",InChI,1D,N,Y
+2742279,16009,IBYWUFHJUDTSOC-SOVPELCUSA-N,InChIKey,1D,N,Y
+2742280,16009,Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2742282,16013,""InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3"",InChI,1D,N,Y
+2742283,16013,RGIIXLVKXLFDLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742284,16013,CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1,SMILES,1D,N,Y
+2742286,16017,N#CSCc1ccccc1,SMILES,1D,N,Y
+2742285,16017,""InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2"",InChI,1D,N,Y
+2742287,16017,ABNDFSOIUFLJAH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742289,16020,""InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1"",InChI,1D,N,Y
+2742290,16020,GFYLSDSUCHVORB-IOSLPCCCSA-N,InChIKey,1D,N,Y
+2742288,16020,Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2742291,16023,""InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1"",InChI,1D,N,Y
+2742293,16023,OC[C@@H](O)C(=O)CO,SMILES,1D,N,Y
+2742292,16023,UQPHVQVXLPRNCX-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2742294,16038,O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O,SMILES,1D,N,Y
+2742295,16049,""InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2742296,16049,JHEDABDMLBOYRG-RIGMPVOTSA-N,InChIKey,1D,N,Y
+2742297,16049,C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O,SMILES,1D,N,Y
+2742300,16077,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2742298,16077,HXXFSFRBOHSIMQ-GASJEMHNSA-N,InChIKey,1D,N,Y
+2742299,16077,OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742301,16079,""InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3"",InChI,1D,N,Y
+2742302,16079,CC(C(C)=O)C(=O)OCc1ccccc1,SMILES,1D,N,Y
+2742303,16079,OKNHVWOSKITDKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742304,16080,""InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)"",InChI,1D,N,Y
+2742305,16080,NCC(O)CC(O)=O,SMILES,1D,N,Y
+2742306,16080,YQGDEPYYFWUPGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742308,16087,ODBLHEXUDAPZAU-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2742309,16087,""InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3"",InChI,1D,N,Y
+2742307,16087,OC(C(CC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2742312,16123,""InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1"",InChI,1D,N,Y
+2742310,16123,CCBAAZXPXFYPBE-OIBJUYFYSA-N,InChIKey,1D,N,Y
+2742311,16123,CC1(C)O[C@]2(C)CC[C@H]1CC2=O,SMILES,1D,N,Y
+2742314,16129,[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES,1D,N,Y
+2742313,16129,BHYDXVJSMVVTCR-UZIFMWCRSA-N,InChIKey,1D,N,Y
+2742315,16129,""InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30?,31-,32+/m1/s1"",InChI,1D,N,Y
+2742317,16131,""InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2"",InChI,1D,N,Y
+2742850,18205,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1"",InChI,1D,N,Y
+2742851,18205,OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742852,18205,HXXFSFRBOHSIMQ-RWOPYEJCSA-N,InChIKey,1D,N,Y
+2742854,18207,CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742855,18207,""InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1"",InChI,1D,N,Y
+2742853,18207,BRGMHAYQAZFZDJ-KEWYIRBNSA-N,InChIKey,1D,N,Y
+2742856,18209,C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2742857,18209,""InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1"",InChI,1D,N,Y
+2742858,18209,OBGQLHXSMIBYLN-PWSUYJOCSA-N,InChIKey,1D,N,Y
+2742860,18211,RHGKLRLOHDJJDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742861,18211,NC(CCCNC(N)=O)C(O)=O,SMILES,1D,N,Y
+2742859,18211,""InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)"",InChI,1D,N,Y
+2742864,18219,InChI=1S/H3N.H2O/h1H3;1H2,InChI,1D,N,Y
+2742862,18219,[NH4+].[OH-],SMILES,1D,N,Y
+2742863,18219,VHUUQVKOLVNVRT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742867,18242,CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2742865,18242,""InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1"",InChI,1D,N,Y
+2742866,18242,BUZNWVREDOAOGD-DTWKUNHWSA-N,InChIKey,1D,N,Y
+2742870,18251,""InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1"",InChI,1D,N,Y
+2742869,18251,ZQLQOXLUCGXKHS-MKTQLATLSA-N,InChIKey,1D,N,Y
+2742868,18251,[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2742872,18256,[H]C(=O)c1ccc(cc1)S(O)(=O)=O,SMILES,1D,N,Y
+2742871,18256,XSAOGXMGZVFIIE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742873,18256,""InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)"",InChI,1D,N,Y
+2742562,17105,""InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1-"",InChI,1D,N,Y
+2742563,17105,GACSIVHAIFQKTC-UPHRSURJSA-L,InChIKey,1D,N,Y
+2742564,17105,[O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O,SMILES,1D,N,Y
+2742565,17141,""InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2"",InChI,1D,N,Y
+2742566,17141,UFULAYFCSOUIOV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742567,17141,NCCS,SMILES,1D,N,Y
+2742569,17154,DFPAKSUCGFBDDF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742568,17154,""InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)"",InChI,1D,N,Y
+2742570,17154,NC(=O)c1cccnc1,SMILES,1D,N,Y
+2742573,17156,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O,SMILES,1D,N,Y
+2742571,17156,""InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2742572,17156,FXXWDCNDGPHMNA-FUHDGFEASA-N,InChIKey,1D,N,Y
+2742574,17168,""InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2742575,17168,IZVFFXVYBHFIHY-SKCNUYALSA-N,InChIKey,1D,N,Y
+2742576,17168,[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2742579,17177,OOCCDEMITAIZTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742577,17177,""InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2"",InChI,1D,N,Y
+2742578,17177,OCC=Cc1ccccc1,SMILES,1D,N,Y
+2742582,17181,""InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3"",InChI,1D,N,Y
+2742580,17181,CC(=O)OCCC#Cc1ccc(s1)-c1cccs1,SMILES,1D,N,Y
+2742581,17181,KHPAKGUGOFYJNA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742585,17192,UPMXNNIRAGDFEH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742583,17192,Oc1c(Br)cc(cc1Br)C#N,SMILES,1D,N,Y
+2742584,17192,""InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H"",InChI,1D,N,Y
+2742588,17195,OC(=O)C1CSCCN1,SMILES,1D,N,Y
+2742874,18259,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O,SMILES,1D,N,Y
+2742877,18276,[H][H],SMILES,1D,N,Y
+2742875,18276,UFHFLCQGNIYNRP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742876,18276,InChI=1S/H2/h1H,InChI,1D,N,Y
+2742878,18280,OC(=O)C(=O)c1ccccc1,SMILES,1D,N,Y
+2742879,18280,""InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)"",InChI,1D,N,Y
+2742880,18280,FAQJJMHZNSSFSM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742882,18295,""InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)"",InChI,1D,N,Y
+2742883,18295,NTYJJOPFIAHURM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742586,17195,JOKIQGQOKXGHDV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742587,17195,""InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)"",InChI,1D,N,Y
+2742591,17201,NCC(=O)NCC(O)=O,SMILES,1D,N,Y
+2742590,17201,""InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2742589,17201,YMAWOPBAYDPSLA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742593,17206,FFMULFMLARAIRH-OUZKAEIWSA-N,InChIKey,1D,N,Y
+2742592,17206,[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C,SMILES,1D,N,Y
+2742594,17206,""InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1"",InChI,1D,N,Y
+2742881,18295,NCCc1c[nH]cn1,SMILES,1D,N,Y
+2742884,18318,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC([*])=O,SMILES,1D,N,Y
+2742885,18335,ZMJGSOSNSPKHNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742887,18335,""InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)"",InChI,1D,N,Y
+2742886,18335,Cc1ncc(COP(O)(O)=O)c(CN)c1O,SMILES,1D,N,Y
+2742890,18336,FKHAKIJOKDGEII-GBXIJSLDSA-N,InChIKey,1D,N,Y
+2742888,18336,""InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1"",InChI,1D,N,Y
+2742889,18336,N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2742891,18337,LZEXYCAGPMYXLX-UMMCILCDSA-N,InChIKey,1D,N,Y
+2742892,18337,""InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2742893,18337,Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2742896,18353,""InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3"",InChI,1D,N,Y
+2742895,18353,COc1cc(CO)ccc1O,SMILES,1D,N,Y
+2742894,18353,ZENOXNGFMSCLLL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742899,18357,""InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1"",InChI,1D,N,Y
+2742897,18357,SFLSHLFXELFNJZ-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2742595,17222,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2742596,17222,""InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1"",InChI,1D,N,Y
+2742597,17222,PQKQKKAIMXCPIL-WBOHVKRLSA-N,InChIKey,1D,N,Y
+2742598,17229,PNRXZPUOVXRYEX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742600,17229,""InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3"",InChI,1D,N,Y
+2742599,17229,CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1,SMILES,1D,N,Y
+2742603,17239,Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2742602,17239,""InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2742601,17239,ZWIADYZPOWUWEW-XVFCMESISA-N,InChIKey,1D,N,Y
+2742604,17251,[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2,SMILES,1D,N,Y
+2742606,17251,""InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1"",InChI,1D,N,Y
+2742605,17251,YGIVIHRLDOVJLL-GUIRCDHDSA-N,InChIKey,1D,N,Y
+2742610,17278,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO,SMILES,1D,N,Y
+2742612,17278,XJZGNVBLVFOSKJ-XZULNKEGSA-N,InChIKey,1D,N,Y
+2742611,17278,""InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2742614,17282,XGILAAMKEQUXLS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742613,17282,""InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1"",InChI,1D,N,Y
+2742615,17282,OC(Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2742616,17283,[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O,SMILES,1D,N,Y
+2742617,17284,""InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1"",InChI,1D,N,Y
+2742619,17284,SKCBPEVYGOQGJN-SOOFDHNKSA-N,InChIKey,1D,N,Y
+2742618,17284,NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2742624,17311,OC(=O)[C@@H](N)CCCC[N+](C)(C)C,SMILES,1D,N,Y
+2742623,17311,""InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1"",InChI,1D,N,Y
+2742898,18357,NC[C@H](O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2742901,18364,""InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1"",InChI,1D,N,Y
+2742902,18364,C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H](C4(C)C)O)C)[H],SMILES,1D,N,Y
+2742900,18364,CHGIKSSZNBCNDW-QGBOJXOESA-N,InChIKey,1D,N,Y
+2742903,18368,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O,SMILES,1D,N,Y
+2742906,18381,ABCOOORLYAOBOZ-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2742905,18381,""InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2742904,18381,[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O,SMILES,1D,N,Y
+2742907,18392,SCJLWMXOOYZBTH-SDXZDYKGSA-N,InChIKey,1D,N,Y
+2742909,18392,CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C,SMILES,1D,N,Y
+2742908,18392,""InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1"",InChI,1D,N,Y
+2742911,18405,[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O,SMILES,1D,N,Y
+2742912,18405,""InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)"",InChI,1D,N,Y
+2742910,18405,NGVDGCNFYWLIFO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742915,18430,""InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1"",InChI,1D,N,Y
+2742625,17311,MXNRLFUSFKVQSK-QMMMGPOBSA-O,InChIKey,1D,N,Y
+2742628,17319,XGYIMTFOTBMPFP-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2742626,17319,""InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2742627,17319,C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2742629,17322,[H]OCl(=O)=O,SMILES,1D,N,Y
+2742630,17322,""InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)"",InChI,1D,N,Y
+2742631,17322,XTEGARKTQYYJKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742632,17329,C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O,SMILES,1D,N,Y
+2742633,17329,""InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1"",InChI,1D,N,Y
+2742634,17329,OOIHXKOMJNILFH-OJLNBEQTSA-N,InChIKey,1D,N,Y
+2742635,17330,OC(=O)CC(=O)S[*],SMILES,1D,N,Y
+2742637,17336,""InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+"",InChI,1D,N,Y
+2742636,17336,C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2742638,17336,FPIPGXGPPPQFEQ-OVSJKPMPSA-N,InChIKey,1D,N,Y
+2742640,17357,NBFWIISVIFCMDK-QMKXCQHVSA-N,InChIKey,1D,N,Y
+2742639,17357,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2742641,17357,""InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2742642,17363,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2742643,17363,""InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1"",InChI,1D,N,Y
+2742644,17363,OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2742645,17367,RFENOVFRMPRRJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742646,17367,[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O,SMILES,1D,N,Y
+2742647,17367,""InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2742648,17371,""InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1"",InChI,1D,N,Y
+2742650,17371,UFUYRGNJTFAODM-HQCAVAADSA-N,InChIKey,1D,N,Y
+2742649,17371,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,SMILES,1D,N,Y
+2742653,17374,""InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1"",InChI,1D,N,Y
+2742652,17374,CC(=O)N(O)CCCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2742651,17374,YXKGOSZASIKYPU-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2742655,17391,VHFRZSJSHFOBOM-AJQUYQQFSA-N,InChIKey,1D,N,Y
+2742656,17391,OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2742998,21500,""InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1"",InChI,1D,N,Y
+2742999,21500,NYWZBRWKDRMPAS-GRRZBWEESA-N,InChIKey,1D,N,Y
+2743000,21500,[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O,SMILES,1D,N,Y
+2743003,21848,""InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1"",InChI,1D,N,Y
+2743001,21848,XKCWNEVAXQCMGP-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2743002,21848,CN(CCC[C@H](N)C(O)=O)C(N)=N,SMILES,1D,N,Y
+2743004,21885,""InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1"",InChI,1D,N,Y
+2742654,17391,""InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1"",InChI,1D,N,Y
+2742658,17395,""InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-"",InChI,1D,N,Y
+2742659,17395,OC(=O)\C=C/c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2742657,17395,QAIPRVGONGVQAS-RQOWECAXSA-N,InChIKey,1D,N,Y
+2742660,17408,C(O*)C(O*)CO*,SMILES,1D,N,Y
+2742662,17418,""InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2742663,17418,CCCCC(O)=O,SMILES,1D,N,Y
+2742661,17418,NQPDZGIKBAWPEJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742914,18430,MLIQIRKAHMVCDD-MMGCJVFTSA-N,InChIKey,1D,N,Y
+2742913,18430,[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H],SMILES,1D,N,Y
+2742917,18508,RLHIWMRQDUCBDO-INEUFUBQSA-N,InChIKey,1D,N,Y
+2742918,18508,CC[C@@H]1C[C@]1(N)C(O)=O,SMILES,1D,N,Y
+2742916,18508,""InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1"",InChI,1D,N,Y
+2742921,18509,RLHIWMRQDUCBDO-UJURSFKZSA-N,InChIKey,1D,N,Y
+2742920,18509,CC[C@H]1C[C@]1(N)C(O)=O,SMILES,1D,N,Y
+2742919,18509,""InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m0/s1"",InChI,1D,N,Y
+2742924,18511,""InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m1/s1"",InChI,1D,N,Y
+2742922,18511,CC[C@@H]1C[C@@]1(N)C(O)=O,SMILES,1D,N,Y
+2742923,18511,RLHIWMRQDUCBDO-XINAWCOVSA-N,InChIKey,1D,N,Y
+2742927,18662,[H][C@]1(CCl)CO1,SMILES,1D,N,Y
+2742926,18662,BRLQWZUYTZBJKN-VKHMYHEASA-N,InChIKey,1D,N,Y
+2742925,18662,""InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1"",InChI,1D,N,Y
+2742928,18859,BrCC(Br)CBr,SMILES,1D,N,Y
+2742664,17428,BHLYRWXGMIUIHG-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2742666,17428,COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O,SMILES,1D,N,Y
+2742665,17428,""InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1"",InChI,1D,N,Y
+2742669,17435,""InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H"",InChI,1D,N,Y
+2742667,17435,NXPPAOGUKPJVDI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742668,17435,Oc1ccc2ccccc2c1O,SMILES,1D,N,Y
+2742670,17438,BTXBYCHDVZGXMF-IEDJDMPFSA-N,InChIKey,1D,N,Y
+2742672,17438,C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12,SMILES,1D,N,Y
+2742955,19812,""InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1"",InChI,1D,N,Y
+2742956,19812,INDVLXYUCBVVKW-PXBBAZSNSA-N,InChIKey,1D,N,Y
+2742960,19963,""InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1"",InChI,1D,N,Y
+2742958,19963,ZAJAQTYSTDTMCU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742959,19963,Nc1cccc(c1)S([O-])(=O)=O,SMILES,1D,N,Y
+2742963,20013,""InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7-,8-,9-/m0/s1"",InChI,1D,N,Y
+2742961,20013,QPIOQLJXMZWNFJ-LJASKYJCSA-N,InChIKey,1D,N,Y
+2742962,20013,O[C@@H](CN1C[C@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742966,20198,JVQIKJMSUIMUDI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742964,20198,C1NCC=C1,SMILES,1D,N,Y
+2742965,20198,""InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2"",InChI,1D,N,Y
+2742967,20552,""InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)"",InChI,1D,N,Y
+2742968,20552,LQLQRFGHAALLLE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742971,20570,CC1(C)C2CC(=O)C1(C)CC2O,SMILES,1D,N,Y
+2742969,20570,""InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3"",InChI,1D,N,Y
+2742970,20570,DJQYBVLXBVJHMU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742972,20642,[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC,SMILES,1D,N,Y
+2742973,20642,QSHQKIURKJITMZ-VVVZRFTHSA-N,InChIKey,1D,N,Y
+2742974,20642,""InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2742975,20651,[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2742976,20651,QOXPZVASXWSKKU-UEIWAABPSA-N,InChIKey,1D,N,Y
+2742977,20651,""InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1"",InChI,1D,N,Y
+2742980,20661,PXOHOSHERMSUCD-XBRYSSHXSA-N,InChIKey,1D,N,Y
+2742979,20661,""InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1"",InChI,1D,N,Y
+2742671,17438,""InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1"",InChI,1D,N,Y
+2742674,17472,""InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3"",InChI,1D,N,Y
+2742673,17472,C[N+]1([O-])CCC(=CC1)c1ccccc1,SMILES,1D,N,Y
+2742675,17472,FZVSMNOAJGWONA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742678,17475,JINBYESILADKFW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742677,17475,NC(C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742676,17475,""InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)"",InChI,1D,N,Y
+2742679,17482,ILRYLPWNYFXEMH-WHFBIAKZSA-N,InChIKey,1D,N,Y
+2742680,17482,""InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1"",InChI,1D,N,Y
+2742681,17482,N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742682,17484,MDKCFLQDBWCQCV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742683,17484,""InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2"",InChI,1D,N,Y
+2742684,17484,S=C=NCc1ccccc1,SMILES,1D,N,Y
+2742687,17506,""InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1"",InChI,1D,N,Y
+2742686,17506,OC[C@H](COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2742685,17506,PLJAVYDLNJODGD-XIBIAKPJSA-N,InChIKey,1D,N,Y
+2742688,17511,C[C@H](N)C(=O)OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2742689,17519,GDFAOVXKHJXLEI-VKHMYHEASA-N,InChIKey,1D,N,Y
+2742691,17519,""InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2742690,17519,CN[C@@H](C)C(O)=O,SMILES,1D,N,Y
+2742694,17529,""InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3"",InChI,1D,N,Y
+2742693,17529,CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O,SMILES,1D,N,Y
+2742692,17529,QISUKJAAXYVLMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742697,17537,C1=CC(C[C@@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)N)=CC=C1O,SMILES,1D,N,Y
+2742695,17537,JXNRXNCCROJZFB-RYUDHWBXSA-N,InChIKey,1D,N,Y
+2742696,17537,""InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1"",InChI,1D,N,Y
+2742700,17545,ZLIGRGHTISHYNH-WUXMJOGZSA-N,InChIKey,1D,N,Y
+2743005,21885,YOYBPHLYMUAKGZ-LURJTMIESA-N,InChIKey,1D,N,Y
+2743006,21885,NCC(=O)NCCCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2743007,22388,""InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6?/m1/s1"",InChI,1D,N,Y
+2743008,22388,JZWRCHGIQIXEPB-RSVSWTKNSA-N,InChIKey,1D,N,Y
+2743009,22388,OC[C@H]1OC(O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O,SMILES,1D,N,Y
+2743012,22450,""InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1"",InChI,1D,N,Y
+2743010,22450,SZINUGQCTHLQAZ-DQYPLSBCSA-N,InChIKey,1D,N,Y
+2743011,22450,[H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H],SMILES,1D,N,Y
+2743015,22472,RQVYBGPQFYCBGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743013,22472,""InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)"",InChI,1D,N,Y
+2742698,17545,C1=CC=CC=2C(=CNC12)C/C=N/O,SMILES,1D,N,Y
+2742699,17545,""InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+"",InChI,1D,N,Y
+2742703,17562,""InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2742702,17562,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2742701,17562,UHDGCWIWMRVCDJ-XVFCMESISA-N,InChIKey,1D,N,Y
+2742704,17606,InChI=1S/I2/c1-2,InChI,1D,N,Y
+2742706,17606,PNDPGZBMCMUPRI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742705,17606,II,SMILES,1D,N,Y
+2742707,17607,Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,SMILES,1D,N,Y
+2742708,17607,""InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1"",InChI,1D,N,Y
+2742709,17607,SGSVWAYHEWEQET-SCRDCRAPSA-N,InChIKey,1D,N,Y
+2742710,17612,Oc1ccc(CC([O-])=O)cc1O,SMILES,1D,N,Y
+2742712,17612,CFFZDZCDUFSOFZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742711,17612,""InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1"",InChI,1D,N,Y
+2742715,17622,O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2742713,17622,""InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1"",InChI,1D,N,Y
+2742714,17622,JSRLJPSBLDHEIO-SHYZEUOFSA-N,InChIKey,1D,N,Y
+2742716,17640,RSTKLPZEZYGQPY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742718,17640,[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2742717,17640,""InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1"",InChI,1D,N,Y
+2742720,17642,IZUPBVBPLAPZRR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742719,17642,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,SMILES,1D,N,Y
+2742721,17642,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,InChI,1D,N,Y
+2742724,17650,""InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2742722,17650,JYGXADMDTFJGBT-VWUMJDOOSA-N,InChIKey,1D,N,Y
+2742723,17650,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO,SMILES,1D,N,Y
+2742725,17655,""InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2742726,17655,HFKQINMYQUXOCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742727,17655,CC(O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2742728,17658,""InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1"",InChI,1D,N,Y
+2742730,17658,WBPYTXDJUQJLPQ-VMXQISHHSA-N,InChIKey,1D,N,Y
+2742978,20661,[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2742983,20672,[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C,SMILES,1D,N,Y
+2742982,20672,HMDSENZCYXUARJ-DICBMRKHSA-N,InChIKey,1D,N,Y
+2742981,20672,""InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1"",InChI,1D,N,Y
+2742984,20716,WPHVOXMMNSLJSF-GUOPQYDVSA-N,InChIKey,1D,N,Y
+2742986,20716,""InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1"",InChI,1D,N,Y
+2742985,20716,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2742987,21040,DSLZVSRJTYRBFB-MMPJQOAZSA-L,InChIKey,1D,N,Y
+2742988,21040,[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O,SMILES,1D,N,Y
+2742989,21040,""InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1"",InChI,1D,N,Y
+2742991,21092,RSCVCIHYYQHRMQ-JGWLITMVSA-N,InChIKey,1D,N,Y
+2742993,21092,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO,SMILES,1D,N,Y
+2742992,21092,""InChI=1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2742996,21161,""InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1"",InChI,1D,N,Y
+2742995,21161,DNBSDUDYNPJVCN-MVUGPJFESA-N,InChIKey,1D,N,Y
+2742994,21161,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2742729,17658,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,SMILES,1D,N,Y
+2742732,17661,""InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1"",InChI,1D,N,Y
+2743014,22472,CCNc1nc(NC(C)C)nc(SC)n1,SMILES,1D,N,Y
+2743019,22689,CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C,SMILES,1D,N,Y
+2743017,22689,""InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1"",InChI,1D,N,Y
+2743018,22689,XDHNQDDQEHDUTM-JQWOJBOSSA-N,InChIKey,1D,N,Y
+2743020,22788,O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H](OC(OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@H](O[C@H]4[C@@H]([C@@H](O)[C@H]([C@@H](CO)O4)O)O)[C@H](O3)CO)O)NC(C)=O)O)CO,SMILES,1D,N,Y
+2742733,17661,C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742731,17661,LQEBEXMHBLQMDB-GDJBGNAASA-N,InChIKey,1D,N,Y
+2742736,17681,Oc1cccc(O)n1,SMILES,1D,N,Y
+2742735,17681,WLFXSECCHULRRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742734,17681,""InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)"",InChI,1D,N,Y
+2742739,17693,RYHGOZKWYMCMKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742737,17693,""InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)"",InChI,1D,N,Y
+2742738,17693,COc1ccn(C)c(=O)c1C(O)=O,SMILES,1D,N,Y
+2742741,17695,ZJMVJDFTNPZVMB-QOCMWZQCSA-N,InChIKey,1D,N,Y
+2742740,17695,""InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+"",InChI,1D,N,Y
+2742742,17695,C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C,SMILES,1D,N,Y
+2742745,17700,CCCCCCCCCC(C)=O,SMILES,1D,N,Y
+2742743,17700,KYWIYKKSMDLRDC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742929,18859,FHCLGDLYRUPKAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742930,18859,""InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2"",InChI,1D,N,Y
+2742931,18904,""InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1"",InChI,1D,N,Y
+2742932,18904,Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl,SMILES,1D,N,Y
+2742933,18904,HKAJKOBDBFGGIU-AWFVSMACSA-N,InChIKey,1D,N,Y
+2742936,19062,Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2742935,19062,""InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2742934,19062,UTAIYTHAJQNQDW-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2742938,19083,""InChI=1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1"",InChI,1D,N,Y
+2742937,19083,[O-]S(=O)(=O)Oc1cccc2c1ccc1ccccc21,SMILES,1D,N,Y
+2742939,19083,KSLTXOSGWUKDQR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742941,19298,[O-]C(=O)C(\Cl)=C/C(Cl)=C(/Cl)C([O-])=O,SMILES,1D,N,Y
+2742940,19298,AHDWVTPNJCBFTN-TZFCGSKZSA-L,InChIKey,1D,N,Y
+2742942,19298,""InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2-"",InChI,1D,N,Y
+2742945,19450,CC(=O)CCC(N)C(O)=O,SMILES,1D,N,Y
+2742944,19450,""InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)"",InChI,1D,N,Y
+2742943,19450,KSIJECNNZVKMJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742947,19511,VWFJDQUYCIWHTN-FBXUGWQNSA-N,InChIKey,1D,N,Y
+2742948,19511,""InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-"",InChI,1D,N,Y
+2742946,19511,CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2742950,19672,SOXXPQLIZIPMIZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742951,19672,[H]C(=C([H])C(=O)CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2742949,19672,""InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2742954,19761,[O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1,SMILES,1D,N,Y
+2742953,19761,YCNZBVHCFDPEAJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2742952,19761,""InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/p-1"",InChI,1D,N,Y
+2742957,19812,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C,SMILES,1D,N,Y
+2742486,16790,""InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1"",InChI,1D,N,Y
+2742489,16791,CLDVMRAEPFQOSD-WEOXKLFPSA-N,InChIKey,1D,N,Y
+2742488,16791,[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34,SMILES,1D,N,Y
+2742487,16791,""InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1"",InChI,1D,N,Y
+2742491,16796,DRLFMBDRBRZALE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742490,16796,""InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)"",InChI,1D,N,Y
+2742492,16796,C=1C=C(C=C2C(=CNC12)CCNC(=O)C)OC,SMILES,1D,N,Y
+2742495,16812,OWBTYPJTUOEWEK-IMJSIDKUSA-N,InChIKey,1D,N,Y
+2742493,16812,""InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1"",InChI,1D,N,Y
+2742494,16812,C[C@H](O)[C@H](C)O,SMILES,1D,N,Y
+2742497,16823,BYGWYFIZOSNIDM-CAFUKSGOSA-N,InChIKey,1D,N,Y
+2742744,17700,""InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3"",InChI,1D,N,Y
+2742747,17713,Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1,SMILES,1D,N,Y
+2742748,17713,""InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1"",InChI,1D,N,Y
+2742746,17713,KHWCHTKSEGGWEX-RRKCRQDMSA-N,InChIKey,1D,N,Y
+2742750,17715,""InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)"",InChI,1D,N,Y
+2742751,17715,ZXZKYYHTWHJHFT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742749,17715,Oc1ccc2cccc(O)c2n1,SMILES,1D,N,Y
+2742752,17747,""InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3"",InChI,1D,N,Y
+2742754,17747,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,SMILES,1D,N,Y
+2742753,17747,BJQHLKABXJIVAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742756,17756,IWYDHOAUDWTVEP-ZETCQYMHSA-M,InChIKey,1D,N,Y
+2742755,17756,O[C@H](C([O-])=O)c1ccccc1,SMILES,1D,N,Y
+2742757,17756,""InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1"",InChI,1D,N,Y
+2742758,17766,O=C1CCCC(=O)C1,SMILES,1D,N,Y
+2742759,17766,HJSLFCCWAKVHIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742760,17766,InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2,InChI,1D,N,Y
+2742761,17787,CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2742762,17787,KOJCFMYSTWNMQW-LNGUGUEYSA-N,InChIKey,1D,N,Y
+2742496,16823,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O,SMILES,1D,N,Y
+2742498,16823,""InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1"",InChI,1D,N,Y
+2742500,16824,NBFWIISVIFCMDK-MGCNEYSASA-N,InChIKey,1D,N,Y
+2742501,16824,C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2742499,16824,""InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1"",InChI,1D,N,Y
+2742503,16836,BTJIUGUIPKRLHP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742504,16836,""InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H"",InChI,1D,N,Y
+2742502,16836,Oc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2742505,16850,[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C,SMILES,1D,N,Y
+2742506,16850,""InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1"",InChI,1D,N,Y
+2742507,16850,TYHGCPJCCQBRMP-BOCCBSBMSA-N,InChIKey,1D,N,Y
+2742510,16872,""InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2"",InChI,1D,N,Y
+2742508,16872,ZDSSCYCDBASEJQ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2742763,17787,""InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1"",InChI,1D,N,Y
+2742766,17805,HFYBTHCYPKEDQQ-RITPCOANSA-N,InChIKey,1D,N,Y
+2742765,17805,""InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2742509,16872,[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O,SMILES,1D,N,Y
+2742512,16879,""InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3"",InChI,1D,N,Y
+2742513,16879,CCOC(=O)C(C)C(=O)C(=O)OCC,SMILES,1D,N,Y
+2742511,16879,OQOCQBJWOCRPQY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742514,16889,BJBUEDPLEOHJGE-IMJSIDKUSA-N,InChIKey,1D,N,Y
+2742515,16889,""InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1"",InChI,1D,N,Y
+2742516,16889,[C@H]1([C@H](CCN1)O)C(O)=O,SMILES,1D,N,Y
+2742518,16908,NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2742519,16908,""InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1"",InChI,1D,N,Y
+2742764,17805,O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1,SMILES,1D,N,Y
+2742769,17811,O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742767,17811,VYEGBDHSGHXOGT-HYFGLKJPSA-N,InChIKey,1D,N,Y
+2742768,17811,""InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-"",InChI,1D,N,Y
+2742770,17818,""InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+"",InChI,1D,N,Y
+2742771,17818,COc1cc(\C=C\C(=O)NCCc2ccc(O)cc2)ccc1O,SMILES,1D,N,Y
+2742772,17818,NPNNKDMSXVRADT-WEVVVXLNSA-N,InChIKey,1D,N,Y
+2742773,17824,KFZMGEQAYNKOFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742775,17824,CC(C)O,SMILES,1D,N,Y
+2742774,17824,""InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3"",InChI,1D,N,Y
+2742778,17853,CC(=O)SCCN,SMILES,1D,N,Y
+2742779,17853,YBWLIIDAKFNRBL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742777,17853,""InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3"",InChI,1D,N,Y
+2742782,17858,YPZRWBKMTBYPTK-BJDJZHNGSA-N,InChIKey,1D,N,Y
+2742780,17858,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2742781,17858,""InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1"",InChI,1D,N,Y
+2742784,17867,""InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1"",InChI,1D,N,Y
+2742785,17867,XBILTLYIKDPORV-UZBREDNWSA-N,InChIKey,1D,N,Y
+2742783,17867,C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2742787,17869,OCCCCCC(O)=O,SMILES,1D,N,Y
+2742788,17869,IWHLYPDWHHPVAA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742786,17869,""InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)"",InChI,1D,N,Y
+2742790,17898,NCYCYZXNIZJOKI-OVSJKPMPSA-N,InChIKey,1D,N,Y
+2742789,17898,""InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+"",InChI,1D,N,Y
+2742791,17898,[H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2742793,17942,[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2742792,17942,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2742794,17942,VFRROHXSMXFLSN-BGPJRJDNSA-N,InChIKey,1D,N,Y
+2742795,17952,C1(=C(C(C2=C(O1)C(=C(C(=C2*)*)*)*)=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)C5=C(C(=C(C(=C5*)*)*)*)*,SMILES,1D,N,Y
+2742517,16908,BOPGDPNILDQYTO-NNYOXOHSSA-N,InChIKey,1D,N,Y
+2742522,16913,CNCC(O)c1ccccc1,SMILES,1D,N,Y
+2742520,16913,""InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3"",InChI,1D,N,Y
+2742521,16913,ZCTYHONEGJTYQV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742525,16923,[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2742524,16923,""InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1"",InChI,1D,N,Y
+2742523,16923,MQUUQXIFCBBFDP-VKHMYHEASA-L,InChIKey,1D,N,Y
+2742528,16931,O[C@@H]1CCCC[C@H]1O,SMILES,1D,N,Y
+2742526,16931,PFURGBBHAOXLIO-PHDIDXHHSA-N,InChIKey,1D,N,Y
+2742527,16931,""InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1"",InChI,1D,N,Y
+2742529,16937,Cc1cc2c(O)c(O)ccc2[nH]c1=O,SMILES,1D,N,Y
+2742530,16937,""InChI=1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)"",InChI,1D,N,Y
+2742797,17957,Cc1ncsc1CCO,SMILES,1D,N,Y
+2742798,17957,""InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3"",InChI,1D,N,Y
+2742796,17957,BKAWJIRCKVUVED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742799,17959,""InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)"",InChI,1D,N,Y
+2742801,17959,C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC(=O)CC=4C=CC=CC4,SMILES,1D,N,Y
+2742800,17959,GLNOCHFLWSMEDS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742804,17989,""InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1"",InChI,1D,N,Y
+2742802,17989,HOIXTKAYCMNVMY-PVOAASPHSA-N,InChIKey,1D,N,Y
+2742803,17989,OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742806,18004,""InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2742808,18004,ZGVNGXVNRCEBDS-HSUXUTPPSA-N,InChIKey,1D,N,Y
+2742807,18004,[H]C(=O)[C@@](O)(CO)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2742809,18013,COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2742810,18013,VTMFDSJJVNQXLT-KSQYBWRXSA-N,InChIKey,1D,N,Y
+2742811,18013,""InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1"",InChI,1D,N,Y
+2742813,18040,YSMODUONRAFBET-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2742814,18040,""InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1"",InChI,1D,N,Y
+2742812,18040,NC[C@H](O)CC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2742815,18041,[H]C(=O)[C@H](C)O,SMILES,1D,N,Y
+2742817,18041,""InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1"",InChI,1D,N,Y
+2742816,18041,BSABBBMNWQWLLU-VKHMYHEASA-N,InChIKey,1D,N,Y
+2742818,18043,""InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3"",InChI,1D,N,Y
+2742820,18043,COc1ccn(C)c(=O)c1C#N,SMILES,1D,N,Y
+2742819,18043,PETSAYFQSGAEQY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742823,18046,OC(=O)C(\O)=C/C(=C\C=O)C(O)=O,SMILES,1D,N,Y
+2742821,18046,""InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+"",InChI,1D,N,Y
+2742822,18046,YOMOLPRSDGXHCY-CLLRDSTBSA-N,InChIKey,1D,N,Y
+2742825,18069,""InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1"",InChI,1D,N,Y
+2742826,18069,O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2742824,18069,RTNBXJBOAIDPME-SHUUEZRQSA-N,InChIKey,1D,N,Y
+2742827,18112,""InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2"",InChI,1D,N,Y
+2742829,18112,CDAWCLOXVUBKRW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742828,18112,Nc1ccccc1O,SMILES,1D,N,Y
+2742830,18135,""InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H"",InChI,1D,N,Y
+2742832,18135,Oc1ccccc1O,SMILES,1D,N,Y
+2742831,18135,YCIMNLLNPGFGHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742835,18169,""InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1"",InChI,1D,N,Y
+2742837,18169,INAPMGSXUVUWAF-PTQMNWPWSA-N,InChIKey,1D,N,Y
+2742836,18169,O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2742840,18176,PMOWTIHVNWZYFI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742838,18176,[H]C(=Cc1ccccc1O)C(O)=O,SMILES,1D,N,Y
+2742839,18176,""InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)"",InChI,1D,N,Y
+2742842,18177,CC(=O)NCCc1ccccc1,SMILES,1D,N,Y
+2742843,18177,""InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)"",InChI,1D,N,Y
+2742841,18177,MODKMHXGCGKTLE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742846,18198,N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2742845,18198,OIUJHGOLFKDBSU-HTQZYQBOSA-N,InChIKey,1D,N,Y
+2742844,18198,""InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1"",InChI,1D,N,Y
+2742848,18200,KOMUHHCFAXYRPO-DGHBBABESA-N,InChIKey,1D,N,Y
+2742847,18200,""InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1"",InChI,1D,N,Y
+2742849,18200,COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,SMILES,1D,N,Y
+2742531,16937,IYHQVDIUZANYNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742534,16965,""InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1"",InChI,1D,N,Y
+2742533,16965,O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2742532,16965,ZHPLPRUARZZBET-UONOGXRCSA-N,InChIKey,1D,N,Y
+2742535,16973,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO,SMILES,1D,N,Y
+2742536,16973,ZESRJSPZRDMNHY-YFWFAHHUSA-N,InChIKey,1D,N,Y
+2742537,16973,""InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1"",InChI,1D,N,Y
+2742538,16976,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O,SMILES,1D,N,Y
+2742540,16976,""InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1"",InChI,1D,N,Y
+2742539,16976,GRRNUXAQVGOGFE-NZSRVPFOSA-N,InChIKey,1D,N,Y
+2742543,16980,""InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+"",InChI,1D,N,Y
+2742541,16980,CC(C)=CCC\C(C)=C\C=O,SMILES,1D,N,Y
+2742542,16980,WTEVQBCEXWBHNA-JXMROGBWSA-N,InChIKey,1D,N,Y
+2742545,16982,""InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1"",InChI,1D,N,Y
+2742546,16982,C[C@@H](O)[C@@H](C)O,SMILES,1D,N,Y
+2742544,16982,OWBTYPJTUOEWEK-QWWZWVQMSA-N,InChIKey,1D,N,Y
+2742549,16993,""InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)"",InChI,1D,N,Y
+2742548,16993,DHCUIDTZCMREHG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742547,16993,OC(=O)CC1(OC(=O)C=C1)C(O)=O,SMILES,1D,N,Y
+2742550,17030,[C@]123[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC[C@]1([C@]5([C@@]([C@@]([C@@H](CCC=C(C)C)C)(CC5)[H])(CC2)C)C)[H])[H])C3,SMILES,1D,N,Y
+2742551,17030,""InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1"",InChI,1D,N,Y
+2742552,17030,ONQRKEUAIJMULO-YBXTVTTCSA-N,InChIKey,1D,N,Y
+2742558,17064,TYMLOMAKGOJONV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2742556,17064,Nc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2742557,17064,""InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2"",InChI,1D,N,Y
+2742560,17066,WHBMMWSBFZVSSR-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2742559,17066,""InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1"",InChI,1D,N,Y
+2742561,17066,C[C@@H](O)CC(O)=O,SMILES,1D,N,Y
+2744619,36292,FXADMRZICBQPQY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2744620,36292,[H]O[Te]([O-])([O-])(O[H])(O[H])O[H],SMILES,1D,N,Y
+2744621,36292,""InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2"",InChI,1D,N,Y
+2744623,36318,""InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H"",InChI,1D,N,Y
+2744622,36318,C1=CC(=Cc2ccc[nH]2)N=C1,SMILES,1D,N,Y
+2744624,36318,OVTCUIZCVUGJHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744627,36378,KDCCOOGTVSRCHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744626,36378,[H]C(=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)=C2CC)c(C)c1CCC(O)=O,SMILES,1D,N,Y
+2744628,36378,""InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)"",InChI,1D,N,Y
+2744631,36385,AMGRXJSJSONEEG-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2744629,36385,[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl,SMILES,1D,N,Y
+2744630,36385,InChI=1S/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2,InChI,1D,N,Y
+2744633,36391,COc1cc(ccc1O)\C=C/c1ccc(O)c(OC)c1,SMILES,1D,N,Y
+2744634,36391,KQPXJFAYGYIGRU-ARJAWSKDSA-N,InChIKey,1D,N,Y
+2744632,36391,""InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3-"",InChI,1D,N,Y
+2744636,36405,CCCCC(N)C(O)=O,SMILES,1D,N,Y
+2744637,36405,LRQKBLKVPFOOQJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744635,36405,""InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2744639,36409,C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1,SMILES,1D,N,Y
+2743106,25942,[H]OON=O,SMILES,1D,N,Y
+2743105,25942,InChI=1S/HNO3/c2-1-4-3/h3H,InChI,1D,N,Y
+2743107,25942,CMFNMSMUKZHDEY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743108,26334,[*][C@@H]1[C@@H]([*])C=CC1=O,SMILES,1D,N,Y
+2743109,26343,[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*],SMILES,1D,N,Y
+2743111,26381,NZGWDASTMWDZIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743112,26381,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3"",InChI,1D,N,Y
+2743464,28750,""InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2743465,28750,JERGUCIJOXJXHF-TVWVXWENSA-N,InChIKey,1D,N,Y
+2743468,28753,""InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+"",InChI,1D,N,Y
+2743467,28753,YPBJTTYNKXYYKL-HGJBZHBGSA-N,InChIKey,1D,N,Y
+2743466,28753,COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O,SMILES,1D,N,Y
+2743470,28768,HFPZCAJZSCWRBC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743471,28768,""InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3"",InChI,1D,N,Y
+2743469,28768,CC(C)c1ccc(C)cc1,SMILES,1D,N,Y
+2743473,28779,TTZVRMUMCHLXAS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743472,28779,""InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2"",InChI,1D,N,Y
+2743474,28779,[H]C(=O)C1C(=O)Cc2ccccc12,SMILES,1D,N,Y
+2743477,28780,MDFFNDBAEOHIDY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743475,28780,COc1c2OCOc2c2-c3ccccc3C(=O)c3nccc1c23,SMILES,1D,N,Y
+2743476,28780,""InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3"",InChI,1D,N,Y
+2743478,28781,""InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1"",InChI,1D,N,Y
+2743479,28781,CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2743480,28781,QPCQVOLQSLKQHW-FAIXQHPJSA-O,InChIKey,1D,N,Y
+2743482,28782,""InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1"",InChI,1D,N,Y
+2743483,28782,OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2743481,28782,MUPFEKGTMRGPLJ-WSCXOGSTSA-N,InChIKey,1D,N,Y
+2743485,28791,NC(CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2743486,28791,""InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2743484,28791,BBJIPMIXTXKYLZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743487,28792,DPUOLQHDNGRHBS-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2743489,28792,""InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-"",InChI,1D,N,Y
+2743488,28792,CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2744107,32370,""InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5-"",InChI,1D,N,Y
+2744111,32425,C(=O)(CCCCCCCCC/C=C\CCCCCCCC)O,SMILES,1D,N,Y
+2744109,32425,""InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-"",InChI,1D,N,Y
+2744110,32425,BITHHVVYSMSWAG-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2744113,32444,FOTRKCAZUSJCQD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744114,32444,CS(=O)(=O)CC#N,SMILES,1D,N,Y
+2744112,32444,""InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3"",InChI,1D,N,Y
+2744117,32451,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1"",InChI,1D,N,Y
+2744116,32451,[NH3+][C@H](CS)C(O)=O,SMILES,1D,N,Y
+2744115,32451,XUJNEKJLAYXESH-UWTATZPHSA-O,InChIKey,1D,N,Y
+2744119,32456,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1"",InChI,1D,N,Y
+2744120,32456,NC(CS)C([O-])=O,SMILES,1D,N,Y
+2744118,32456,XUJNEKJLAYXESH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744123,32457,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2"",InChI,1D,N,Y
+2744121,32457,XUJNEKJLAYXESH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2744122,32457,NC(C[S-])C([O-])=O,SMILES,1D,N,Y
+2744125,32519,""InChI=1S/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1"",InChI,1D,N,Y
+2744124,32519,NMHIUKCEPXGTRP-HCWXCVPCSA-N,InChIKey,1D,N,Y
+2744126,32519,[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O,SMILES,1D,N,Y
+2744128,32528,""InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1"",InChI,1D,N,Y
+2744129,32528,[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO,SMILES,1D,N,Y
+2744127,32528,RULSWEULPANCDV-PIXUTMIVSA-N,InChIKey,1D,N,Y
+2744132,32539,""InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1"",InChI,1D,N,Y
+2744131,32539,[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O,SMILES,1D,N,Y
+2744130,32539,WPJRFCZKZXBUNI-HCWXCVPCSA-N,InChIKey,1D,N,Y
+2744135,32551,""InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1"",InChI,1D,N,Y
+2744133,32551,KDXKERNSBIXSRK-YFKPBYRVSA-O,InChIKey,1D,N,Y
+2744134,32551,[NH3+]CCCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2744136,32573,""InChI=1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1"",InChI,1D,N,Y
+2744137,32573,XKZCTFCTOCLUJR-RITPCOANSA-N,InChIKey,1D,N,Y
+2744138,32573,[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O,SMILES,1D,N,Y
+2744141,32577,LCOGJKFAVXDKBI-PHDIDXHHSA-N,InChIKey,1D,N,Y
+2744140,32577,O=C1C=C[C@@H]2OC[C@H]1O2,SMILES,1D,N,Y
+2744640,36409,InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2,InChI,1D,N,Y
+2744638,36409,ASAYKRGNWRXMKP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744643,36420,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,InChI,1D,N,Y
+2744642,36420,c1ccc2nc3ccccc3cc2c1,SMILES,1D,N,Y
+2744641,36420,DZBUGLKDJFMEHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744645,36428,C1C=Cc2cccc3ncnc1c23,SMILES,1D,N,Y
+2744646,36428,UFZYWUYAXPKDBC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744644,36428,""InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2"",InChI,1D,N,Y
+2744647,36429,PQHUBOXHFILTPO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744648,36429,C1=CC2=CC=CC3=NC=NC(=C1)C23,SMILES,1D,N,Y
+2744649,36429,""InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H"",InChI,1D,N,Y
+2744650,36449,SPOQDEMWLUGCEW-VCAXDSDXSA-M,InChIKey,1D,N,Y
+2744652,36449,""InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2744651,36449,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(CC)C,SMILES,1D,N,Y
+2744654,36454,[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2744653,36454,ODBLHEXUDAPZAU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744655,36454,""InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1"",InChI,1D,N,Y
+2744657,36460,""InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+"",InChI,1D,N,Y
+2744658,36460,XVOUMQNXTGKGMA-OWOJBTEDSA-L,InChIKey,1D,N,Y
+2744656,36460,[O-]C(=O)C\C=C\C([O-])=O,SMILES,1D,N,Y
+2744659,36475,""InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-"",InChI,1D,N,Y
+2744660,36475,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2744661,36475,YZKFNNQAEBNCEN-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2743110,26381,CC1CCC(C(=O)C1)=C(C)C,SMILES,1D,N,Y
+2743115,26590,""InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10?/m1/s1"",InChI,1D,N,Y
+2743114,26590,[H]C12CC1(C[C@@H](O)C2=C)C(C)C,SMILES,1D,N,Y
+2743113,26590,MDFQXBNVOAKNAY-HWOCKDDLSA-N,InChIKey,1D,N,Y
+2743118,26675,""InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H"",InChI,1D,N,Y
+2743116,26675,RMAQACBXLXPBSY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743117,26675,O[Si](O)(O)O,SMILES,1D,N,Y
+2743120,26710,FAPWRFPIFSIZLT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743119,26710,InChI=1S/ClH.Na/h1H;/q;+1/p-1,InChI,1D,N,Y
+2743121,26710,[Na+].[Cl-],SMILES,1D,N,Y
+2743124,27031,""InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+"",InChI,1D,N,Y
+2743123,27031,[O-]C(=O)\C=C\C=C/C([O-])=O,SMILES,1D,N,Y
+2743122,27031,TXXHDPDFNKHHGW-HSFFGMMNSA-L,InChIKey,1D,N,Y
+2743125,27066,O[C@H]1[C@H](O)c2ccccc2-c2ccccc12,SMILES,1D,N,Y
+2743495,28812,NCP(O)(O)=O,SMILES,1D,N,Y
+2743493,28812,MGRVRXRGTBOSHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743494,28812,""InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)"",InChI,1D,N,Y
+2743498,28872,Cc1ccccc1C([O-])=O,SMILES,1D,N,Y
+2743496,28872,""InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1"",InChI,1D,N,Y
+2743497,28872,ZWLPBLYKEWSWPD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743499,28877,BTLXPCBPYBNQNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743500,28877,""InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H"",InChI,1D,N,Y
+2743501,28877,Oc1cccc2C(=O)c3ccccc3C(=O)c12,SMILES,1D,N,Y
+2743502,28883,PYELIMVFIITPER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743503,28883,Oc1ccnc2c(O)cccc12,SMILES,1D,N,Y
+2743504,28883,""InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)"",InChI,1D,N,Y
+2743506,28895,""InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2743507,28895,FOGRQMPFHUHIGU-XVFCMESISA-N,InChIKey,1D,N,Y
+2743508,28895,OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O,SMILES,1D,N,Y
+2743511,28898,""InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1"",InChI,1D,N,Y
+2743510,28898,OIMACDRJUANHTJ-XPWFQUROSA-N,InChIKey,1D,N,Y
+2743509,28898,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2743512,28925,HAWPXGHAZFHHAD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743513,28925,CN(CCCl)CCCl,SMILES,1D,N,Y
+2743514,28925,""InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3"",InChI,1D,N,Y
+2743517,28930,""InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1"",InChI,1D,N,Y
+2743515,28930,ARANEVHRNOGYRH-BBNLJEPRSA-N,InChIKey,1D,N,Y
+2743516,28930,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O,SMILES,1D,N,Y
+2743520,28937,CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O,SMILES,1D,N,Y
+2743518,28937,JLIDBLDQVAYHNE-QHFMCZIYSA-N,InChIKey,1D,N,Y
+2743519,28937,""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1"",InChI,1D,N,Y
+2744139,32577,""InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1"",InChI,1D,N,Y
+2744142,32600,InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H,InChI,1D,N,Y
+2744144,32600,IFLREYGFSNHWGE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744143,32600,c1ccc2cc3cc4ccccc4cc3cc2c1,SMILES,1D,N,Y
+2744146,32617,GEIYDRPAWIMINR-ZDKANEFWSA-N,InChIKey,1D,N,Y
+2744147,32617,""InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1"",InChI,1D,N,Y
+2744145,32617,[Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\C=C\C[C@@H](O)C(C)(C)[C@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\C=C\1)O5)[C@@H](C)O2,SMILES,1D,N,Y
+2744148,32619,""InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2744149,32619,CC(C)C[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2744150,32619,ROHFNLRQFUQHCH-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2744152,32628,ROHFNLRQFUQHCH-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2744153,32628,""InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1"",InChI,1D,N,Y
+2744151,32628,CC(C)CC([NH3+])C(O)=O,SMILES,1D,N,Y
+2744155,32632,""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1"",InChI,1D,N,Y
+2744156,32632,CSCC[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2744662,36481,""InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1"",InChI,1D,N,Y
+2744664,36481,VCNKUCWWHVTTBY-KQCVGMHHSA-N,InChIKey,1D,N,Y
+2744666,36492,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1"",InChI,1D,N,Y
+2744665,36492,NFLGAXVYCFJBMK-RKDXNWHRSA-N,InChIKey,1D,N,Y
+2744667,36492,CC(C)[C@H]1CC[C@@H](C)CC1=O,SMILES,1D,N,Y
+2744669,36515,CC(=C)[C@H]1CC\C(C)=C\CC\C(C)=C\C1,SMILES,1D,N,Y
+2744668,36515,""InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1"",InChI,1D,N,Y
+2744670,36515,XMRKUJJDDKYUHV-SDFJSLCBSA-N,InChIKey,1D,N,Y
+2744671,36540,[H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4,SMILES,1D,N,Y
+2744672,36540,IVZWRQBQDVHDNG-KUIXFMFUSA-N,InChIKey,1D,N,Y
+2744673,36540,""InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1"",InChI,1D,N,Y
+2744663,36481,[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H],SMILES,1D,N,Y
+2744675,36569,InChI=1S/Hg.3HI/h;3*1H/q+2;;;/p-3,InChI,1D,N,Y
+2744674,36569,I[Hg-](I)I,SMILES,1D,N,Y
+2744676,36569,LAONQGCOACPRKC-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2744679,36611,""InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3"",InChI,1D,N,Y
+2744677,36611,HINAOCRDJFBYGD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744678,36611,CC1(C)CC2(C)CCC1C2,SMILES,1D,N,Y
+2744681,36618,GDRVFDDBLLKWRI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744682,36618,""InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2"",InChI,1D,N,Y
+2744680,36618,C1C=CC=C2C=CC=CN12,SMILES,1D,N,Y
+2744685,36628,c1cnc2ncccc2c1,SMILES,1D,N,Y
+2744684,36628,InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H,InChI,1D,N,Y
+2744683,36628,FLBAYUMRQUHISI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744686,36630,InChI=1S/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H,InChI,1D,N,Y
+2744688,36630,SSNMISUJOQAFRR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744687,36630,c1cc2cnccc2cn1,SMILES,1D,N,Y
+2744690,36635,""InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)"",InChI,1D,N,Y
+2743523,28941,""InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)"",InChI,1D,N,Y
+2743521,28941,UKMSUNONTOPOIO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743525,28981,C=Cc1cncc2C(=O)OCCc12,SMILES,1D,N,Y
+2743524,28981,DFNZYFAJQPLJFI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743526,28981,""InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2"",InChI,1D,N,Y
+2743522,28941,CCCCCCCCCCCCCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2743529,28989,""InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H"",InChI,1D,N,Y
+2743527,28989,KRQUJBMPSDPYMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743528,28989,OC1C=C(Cl)C(Cl)C=C1Cl,SMILES,1D,N,Y
+2743532,28990,""InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+"",InChI,1D,N,Y
+2743531,28990,OC(=O)C(\O)=C/C=C\C(=O)Oc1ccccc1O,SMILES,1D,N,Y
+2743530,28990,CULGWEQEASHZHP-NINQLNBYSA-N,InChIKey,1D,N,Y
+2743535,29000,O\C(C([O-])=O)=C(Cl)/C=C\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,SMILES,1D,N,Y
+2743533,29000,HXBWHTRCTIAYBX-ZCRLHDOISA-M,InChIKey,1D,N,Y
+2743534,29000,""InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+"",InChI,1D,N,Y
+2743537,29032,CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O,SMILES,1D,N,Y
+2743536,29032,""InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1"",InChI,1D,N,Y
+2743538,29032,GHOKWGTUZJEAQD-ZETCQYMHSA-M,InChIKey,1D,N,Y
+2743539,29034,InChI=1S/Fe/q+3,InChI,1D,N,Y
+2743540,29034,VTLYFUHAOXGGBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743541,29034,[Fe+3],SMILES,1D,N,Y
+2743542,29036,InChI=1S/Cu/q+2,InChI,1D,N,Y
+2743543,29036,JPVYNHNXODAKFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743544,29036,[Cu++],SMILES,1D,N,Y
+2743545,29064,CC1(C)OC2(C)CCC1CC(=O)O2,SMILES,1D,N,Y
+2743547,29064,KAUZXNDCPVMFCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743546,29064,""InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3"",InChI,1D,N,Y
+2743549,29094,""InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2743548,29094,OC(C(CCC(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2743550,29094,OEJZZCGRGVFWHK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743552,29107,C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H],SMILES,1D,N,Y
+2743553,29107,RSMKYRDCCSNYFM-AAGDOFLISA-N,InChIKey,1D,N,Y
+2743551,29107,""InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1"",InChI,1D,N,Y
+2743556,29109,LGXDICLRWHYEIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743555,29109,""InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3"",InChI,1D,N,Y
+2743554,29109,CC(C)(C)NCC(O)COc1cccc2C(O)CCCc12,SMILES,1D,N,Y
+2743557,29124,InChI=1S/2O.U/q;;+1,InChI,1D,N,Y
+2743559,29124,O=[U+]=O,SMILES,1D,N,Y
+2743558,29124,AXQFOSFQUUEWOE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743561,29191,TUJKJAMUKRIRHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743563,29191,InChI=1S/HO/h1H,InChI,1D,N,Y
+2743562,29191,[O][H],SMILES,1D,N,Y
+2743564,29205,[H]P(O)(=O)OP([H])(O)=O,SMILES,1D,N,Y
+2743565,29205,""InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)"",InChI,1D,N,Y
+2743566,29205,XQRLCLUYWUNEEH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743569,29208,[H]OS(=O)(=O)S(=O)(=O)O[H],SMILES,1D,N,Y
+2743567,29208,""InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)"",InChI,1D,N,Y
+2743568,29208,RMGVZKRVHHSUIM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743571,29213,""InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)"",InChI,1D,N,Y
+2743572,29213,[H]S(O)=O,SMILES,1D,N,Y
+2743570,29213,BUUPQKDIAURBJP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743575,29214,""InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)"",InChI,1D,N,Y
+2743573,29214,BDHFUVZGWQCTTF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743574,29214,[H]S(O)(=O)=O,SMILES,1D,N,Y
+2743578,29217,[H]O[Se]([H])(=O)=O,SMILES,1D,N,Y
+2743577,29217,WBRSXICUEVGXAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743576,29217,""InChI=1S/H2O3Se/c1-4(2)3/h4H,(H,1,2,3)"",InChI,1D,N,Y
+2743579,29221,""InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)"",InChI,1D,N,Y
+2743580,29221,[H]OCl(=O)(=O)=O,SMILES,1D,N,Y
+2743581,29221,VLTRZXGMWDSKGL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743584,29228,InChI=1S/FH/h1H,InChI,1D,N,Y
+2743583,29228,F[H],SMILES,1D,N,Y
+2743582,29228,KRHYYFGTRYWZRS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743585,29236,YZCKVEUIGOORGS-IGMARMGPSA-N,InChIKey,1D,N,Y
+2743587,29236,[1H],SMILES,1D,N,Y
+2743586,29236,InChI=1S/H/i1+0,InChI,1D,N,Y
+2743590,29239,InChI=1S/H/q-1,InChI,1D,N,Y
+2743588,29239,KLGZELKXQMTEMM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743589,29239,[H-],SMILES,1D,N,Y
+2743591,29240,[N-3],SMILES,1D,N,Y
+2743592,29240,InChI=1S/N/q-3,InChI,1D,N,Y
+2743593,29240,TWXTWZIUMCFMSG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743595,29242,InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1,InChI,1D,N,Y
+2743594,29242,O[As](O)[O-],SMILES,1D,N,Y
+2743596,29242,AQLMHYSWFMLWBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743598,29255,[H]OB([O-])[O-],SMILES,1D,N,Y
+2743597,29255,InChI=1S/BHO3/c2-1(3)4/h2H/q-2,InChI,1D,N,Y
+2743599,29255,JSSGFLRDNVXLHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743600,29256,S[*],SMILES,1D,N,Y
+2743603,29260,[H]OP([H])[H],SMILES,1D,N,Y
+2743601,29260,""InChI=1S/H3OP/c1-2/h1H,2H2"",InChI,1D,N,Y
+2744154,32632,FFEARJCKVFRZRR-BYPYZUCNSA-O,InChIKey,1D,N,Y
+2744157,32644,CSCCC(N)C([O-])=O,SMILES,1D,N,Y
+2744158,32644,""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1"",InChI,1D,N,Y
+2744159,32644,FFEARJCKVFRZRR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744160,32650,N[C@@H](CC(N)=O)C([O-])=O,SMILES,1D,N,Y
+2744162,32650,DCXYFEDJOCDNAF-REOHCLBHSA-M,InChIKey,1D,N,Y
+2744161,32650,""InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2744164,32661,NC(=O)CC([NH3+])C(O)=O,SMILES,1D,N,Y
+2744163,32661,DCXYFEDJOCDNAF-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2744165,32661,""InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1"",InChI,1D,N,Y
+2744166,32695,ODKSFYDXXFIFQN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744167,32695,NC(CCCNC(N)=N)C([O-])=O,SMILES,1D,N,Y
+2744168,32695,""InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1"",InChI,1D,N,Y
+2744170,32702,N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2744171,32702,QIVBCDIJIAJPQS-VIFPVBQESA-M,InChIKey,1D,N,Y
+2744169,32702,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m0/s1"",InChI,1D,N,Y
+2744173,32704,QIVBCDIJIAJPQS-VIFPVBQESA-O,InChIKey,1D,N,Y
+2744174,32704,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2744172,32704,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1"",InChI,1D,N,Y
+2744177,32721,""InChI=1S/C2H4NO2/c3-1-2(4)5/h1H,3H2,(H,4,5)"",InChI,1D,N,Y
+2744175,32721,DXMZNKNJOBUNRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744176,32721,N[CH]C(O)=O,SMILES,1D,N,Y
+2744179,32751,[NH3+][C@H](C[SeH])C(O)=O,SMILES,1D,N,Y
+2744178,32751,ZKZBPNGNEQAJSX-UWTATZPHSA-O,InChIKey,1D,N,Y
+2744180,32751,""InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1"",InChI,1D,N,Y
+2744183,32783,NC(Cc1ccc([O])cc1)C(O)=O,SMILES,1D,N,Y
+2744181,32783,BSOLAQMZTBVZLA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744182,32783,""InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)"",InChI,1D,N,Y
+2744186,32807,""InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)"",InChI,1D,N,Y
+2744184,32807,CC1=C(C(O)=O)C(O)=CC(O)=C1,SMILES,1D,N,Y
+2744185,32807,AMKYESDOVDKZKV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744188,32814,NC(=O)N[C@@H](CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2744189,32814,""InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1"",InChI,1D,N,Y
+2744187,32814,HLKXYZVTANABHZ-REOHCLBHSA-L,InChIKey,1D,N,Y
+2744191,32836,N[C@@H](CO)C([O-])=O,SMILES,1D,N,Y
+2744190,32836,MTCFGRXMJLQNBG-REOHCLBHSA-M,InChIKey,1D,N,Y
+2744192,32836,""InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2744193,32841,""InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1"",InChI,1D,N,Y
+2744194,32841,[NH3+][C@H](CO)C(O)=O,SMILES,1D,N,Y
+2744195,32841,MTCFGRXMJLQNBG-UWTATZPHSA-O,InChIKey,1D,N,Y
+2744196,32851,CC(C)[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2744198,32851,""InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2744197,32851,KZSNJWFQEVHDMF-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2744199,32879,""InChI=1S/C3H8/c1-3-2/h3H2,1-2H3"",InChI,1D,N,Y
+2744201,32879,CCC,SMILES,1D,N,Y
+2744200,32879,ATUOYWHBWRKTHZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744204,32922,UMAHGMFKBJHGME-NWDGAFQWSA-N,InChIKey,1D,N,Y
+2744202,32922,""InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1"",InChI,1D,N,Y
+2744203,32922,O[C@H]1C=CC=C([C@H]1O)c1ccccc1,SMILES,1D,N,Y
+2744205,32954,""InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1"",InChI,1D,N,Y
+2744207,32954,[Na+].CC([O-])=O,SMILES,1D,N,Y
+2744206,32954,VMHLLURERBWHNL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744210,32973,Oc1cc(O)c(c(O)c1)[N+]([O-])=O,SMILES,1D,N,Y
+2744211,32973,""InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H"",InChI,1D,N,Y
+2744209,32973,QSVQZFVXAUGEMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744214,32976,OC(=O)C1CCCC(=N1)C(O)=O,SMILES,1D,N,Y
+2744213,32976,""InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2744212,32976,CXMBCXQHOXUCEO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744216,32990,[Sn],SMILES,1D,N,Y
+2744217,32990,InChI=1S/Sn,InChI,1D,N,Y
+2744215,32990,ATJFFYVFTNAWJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744218,33002,[V+4],SMILES,1D,N,Y
+2744220,33002,PSDQQCXQSWHCRN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744219,33002,InChI=1S/V/q+4,InChI,1D,N,Y
+2744222,33003,DIMMBYOINZRKMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744221,33003,[V+5],SMILES,1D,N,Y
+2744223,33003,InChI=1S/V/q+5,InChI,1D,N,Y
+2744226,33005,InChI=1S/V/q+1,InChI,1D,N,Y
+2744224,33005,[V+],SMILES,1D,N,Y
+2744225,33005,GNZKCLSXDUXHNG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744228,33010,HAVSLMYESNIBIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744229,33010,InChI=1S/Cr/q-1,InChI,1D,N,Y
+2744227,33010,[Cr-],SMILES,1D,N,Y
+2744230,33019,""InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3"",InChI,1D,N,Y
+2744232,33019,OP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2744231,33019,XPPKVPWEQAFLFU-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2744234,33024,OOFLZRMKTMLSMH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744233,33024,OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12,SMILES,1D,N,Y
+2744689,36635,Cc1ccc(cc1)C(O)=O,SMILES,1D,N,Y
+2744691,36635,LPNBBFKOUUSUDB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744694,36636,[H]C(=O)c1nc2ccccc2[nH]1,SMILES,1D,N,Y
+2744692,36636,""InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)"",InChI,1D,N,Y
+2744693,36636,DQOSJWYZDQIMGM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743127,27066,""InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1"",InChI,1D,N,Y
+2743126,27066,MFXNBQWUTDDOKE-ZIAGYGMSSA-N,InChIKey,1D,N,Y
+2743128,27130,HTDIUWINAKAPER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743129,27130,InChI=1S/C3H9As/c1-4(2)3/h1-3H3,InChI,1D,N,Y
+2743130,27130,C[As](C)C,SMILES,1D,N,Y
+2743132,27139,c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2743133,27139,InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1,InChI,1D,N,Y
+2743131,27139,XBRCDWHXULVEFB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743136,27214,[U],SMILES,1D,N,Y
+2743602,29260,RYIOLWQRQXDECZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743604,29262,[H]P([O-])(=O)OP([H])([O-])=O,SMILES,1D,N,Y
+2743606,29262,""InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2"",InChI,1D,N,Y
+2743605,29262,XQRLCLUYWUNEEH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743608,29283,""InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3"",InChI,1D,N,Y
+2743609,29283,MPNNOLHYOHFJKL-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2743607,29283,[O-]OP([O-])([O-])=O,SMILES,1D,N,Y
+2743611,29300,[1H-],SMILES,1D,N,Y
+2743612,29300,KLGZELKXQMTEMM-IGMARMGPSA-N,InChIKey,1D,N,Y
+2743610,29300,InChI=1S/H/q-1/i1+0,InChI,1D,N,Y
+2743615,29305,InChI=1S/H/i1+0,InChI,1D,N,Y
+2743614,29305,YZCKVEUIGOORGS-IGMARMGPSA-N,InChIKey,1D,N,Y
+2743613,29305,[1H],SMILES,1D,N,Y
+2743618,29311,InChI=1S/Cl,InChI,1D,N,Y
+2743616,29311,ZAMOUSCENKQFHK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743617,29311,[Cl],SMILES,1D,N,Y
+2743621,29315,LFGREXWGYUGZLY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743619,29315,O=[P],SMILES,1D,N,Y
+2743620,29315,InChI=1S/OP/c1-2,InChI,1D,N,Y
+2743622,29374,[3H]O[3H],SMILES,1D,N,Y
+2743623,29374,XLYOFNOQVPJJNP-PWCQTSIFSA-N,InChIKey,1D,N,Y
+2743624,29374,InChI=1S/H2O/h1H2/i/hT2,InChI,1D,N,Y
+2743627,29377,[Na+].[Na+].[O-]C([O-])=O,SMILES,1D,N,Y
+2743625,29377,CDBYLPFSWZWCQE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743626,29377,""InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2"",InChI,1D,N,Y
+2743629,29385,S1SSSSSSS1,SMILES,1D,N,Y
+2743628,29385,InChI=1S/S8/c1-2-4-6-8-7-5-3-1,InChI,1D,N,Y
+2743630,29385,JLQNHALFVCURHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743631,29386,s1ssss1,SMILES,1D,N,Y
+2743633,29386,InChI=1S/S5/c1-2-4-5-3-1,InChI,1D,N,Y
+2743632,29386,DEVHCWHUQVZNMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743634,29391,DBNJSZYFWVVQBO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743635,29391,[S-]OO[S-],SMILES,1D,N,Y
+2743636,29391,InChI=1S/H2O2S2/c3-1-2-4/h3-4H/p-2,InChI,1D,N,Y
+2743639,29395,[S][S-],SMILES,1D,N,Y
+2743637,29395,InChI=1S/HS2/c1-2/h1H/p-1,InChI,1D,N,Y
+2743638,29395,PYPQFOINVKFSJD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743642,29404,""InChI=1S/H3O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H2,4,5,6)/p-3"",InChI,1D,N,Y
+2743641,29404,MIXJPGIRRQPOSD-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2743640,29404,[O-][S]([O-])(=O)SSS([O-])(=O)=O,SMILES,1D,N,Y
+2744850,37610,MGNZXYYWBUKAII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744851,37620,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2744853,37620,WQZGKKKJIJFFOK-KGJVWPDLSA-N,InChIKey,1D,N,Y
+2744852,37620,OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2744855,37631,WQZGKKKJIJFFOK-QYESYBIKSA-N,InChIKey,1D,N,Y
+2744856,37631,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2744854,37631,OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2744858,37658,""InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1"",InChI,1D,N,Y
+2744857,37658,[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O,SMILES,1D,N,Y
+2744859,37658,IUCHKMAZAWJNBJ-RCYXVVTDSA-N,InChIKey,1D,N,Y
+2744861,37664,""InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1"",InChI,1D,N,Y
+2744860,37664,YTMNONATNXDQJF-QSLGVYCOSA-N,InChIKey,1D,N,Y
+2744862,37664,[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2744869,37692,OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2744868,37692,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1"",InChI,1D,N,Y
+2744870,37692,WQZGKKKJIJFFOK-RXRWUWDJSA-N,InChIKey,1D,N,Y
+2744873,37712,BZQFBWGGLXLEPQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744871,37712,""InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)"",InChI,1D,N,Y
+2744872,37712,NC(COP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2744876,37727,RFSUNEUAIZKAJO-UNTFVMJOSA-N,InChIKey,1D,N,Y
+2744874,37727,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2743135,27214,InChI=1S/U,InChI,1D,N,Y
+2743134,27214,JFALSRSLKYAFGM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743137,27391,""InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)"",InChI,1D,N,Y
+2743139,27391,OC1CC(N=C1)C(O)=O,SMILES,1D,N,Y
+2743138,27391,WFOFKRKDDKGRIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743142,27400,""InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1"",InChI,1D,N,Y
+2743140,27400,C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2743141,27400,GLLUYNRFPAMGQR-PPNXFBDMSA-N,InChIKey,1D,N,Y
+2743143,27404,Oc1cc2cc[nH]c2cc1O,SMILES,1D,N,Y
+2743145,27404,SGNZYJXNUURYCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743144,27404,""InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H"",InChI,1D,N,Y
+2743146,27426,C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2743149,27433,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O,SMILES,1D,N,Y
+2743148,27433,CZEMYYICWZPENF-VOLTXKGXSA-N,InChIKey,1D,N,Y
+2743147,27433,""InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1"",InChI,1D,N,Y
+2743150,27440,SXOPCLUOUFQBJV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743152,27440,COc1cccc(C(O)=O)c1N,SMILES,1D,N,Y
+2743151,27440,""InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2743153,27449,""InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3"",InChI,1D,N,Y
+2743154,27449,CCC(=O)n1ccnc1,SMILES,1D,N,Y
+2743645,29416,InChI=1S/ClO3/c2-1(3)4,InChI,1D,N,Y
+2743644,29416,[O]Cl(=O)=O,SMILES,1D,N,Y
+2743643,29416,TVWHTOUAJSGEKT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743648,29418,InChI=1S/ClO2/c2-1-3/q+1,InChI,1D,N,Y
+2743646,29418,UVQYMEMTCMFUIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743647,29418,O=[Cl+]=O,SMILES,1D,N,Y
+2743649,29419,IPYDCMMBWLZPDH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743650,29419,InChI=1S/Cl2/c1-2/q+1,InChI,1D,N,Y
+2743651,29419,Cl[Cl+],SMILES,1D,N,Y
+2743654,29437,InChI=1S/CH3/h1H3/q+1,InChI,1D,N,Y
+2743653,29437,[H][C+]([H])[H],SMILES,1D,N,Y
+2743652,29437,JUHDUIDUEUEQND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743656,29450,[N]=N\N=N\N=[N-],SMILES,1D,N,Y
+2743657,29450,XZUYXDVVUGOENK-AATRIKPKSA-N,InChIKey,1D,N,Y
+2743655,29450,InChI=1S/N6/c1-3-5-6-4-2/q-1/b6-5+,InChI,1D,N,Y
+2743660,29457,XGTCGDUVXWLURC-FZNBEQTOSA-N,InChIKey,1D,N,Y
+2743659,29457,CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2743658,29457,""InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-"",InChI,1D,N,Y
+2743662,29510,[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C,SMILES,1D,N,Y
+2743661,29510,""InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1"",InChI,1D,N,Y
+2743663,29510,GQRUHVMVWNKUFW-LWYYNNOASA-N,InChIKey,1D,N,Y
+2743666,29748,WTFXTQVDAKGDEY-HTQZYQBOSA-L,InChIKey,1D,N,Y
+2743665,29748,""InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1"",InChI,1D,N,Y
+2743664,29748,O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2743669,29760,[As--][H],SMILES,1D,N,Y
+2743667,29760,UOWHSMYNIXWQIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743668,29760,InChI=1S/AsH/h1H/q-2,InChI,1D,N,Y
+2743671,29776,GQFPAPVGYYWOMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743672,29776,InChI=1S/CHNSe/c1-2-3/h3H,InChI,1D,N,Y
+2743670,29776,[SeH][N+]#[C-],SMILES,1D,N,Y
+2743675,29819,InChI=1S/C2N2/c3-1-2-4/q-1,InChI,1D,N,Y
+2743674,29819,SELGXVYREWFBRA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743673,29819,[N-]=[C]C#N,SMILES,1D,N,Y
+2743678,29840,[H]O[As]([H])([H])=O,SMILES,1D,N,Y
+2743676,29840,""InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)"",InChI,1D,N,Y
+2743677,29840,VJWWIRSVNSXUAC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743680,29844,YCIGZDYVFLDJHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743681,29844,[H]O[As]([H])[H],SMILES,1D,N,Y
+2743679,29844,""InChI=1S/AsH3O/c1-2/h2H,1H2"",InChI,1D,N,Y
+2743684,29847,InChI=1S/AsH3O2/c2-1-3/h1-3H,InChI,1D,N,Y
+2743682,29847,NRBZEAAIJMPAGL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743683,29847,[H][As](O)O,SMILES,1D,N,Y
+2743686,29863,InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H,InChI,1D,N,Y
+2743687,29863,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,SMILES,1D,N,Y
+2743685,29863,VPUGDVKSAQVFFS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743690,29893,FZSVXWIAPGPGKH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743689,29893,""InChI=1S/BrO4/c2-1(3,4)5"",InChI,1D,N,Y
+2744235,33024,""InChI=1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)"",InChI,1D,N,Y
+2744238,33043,F[Cr--](F)(F)(F)F,SMILES,1D,N,Y
+2744236,33043,InChI=1S/Cr.5FH/h;5*1H/q+3;;;;;/p-5,InChI,1D,N,Y
+2744237,33043,OYXXOLVEEGQFEO-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2744239,33045,F[Cr-3](F)(F)(F)(F)F,SMILES,1D,N,Y
+2744240,33045,InChI=1S/Cr.6FH/h;6*1H/q+3;;;;;;/p-6,InChI,1D,N,Y
+2744241,33045,IEWUZCIENPUKDU-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2744243,33049,[H][N]([H])([H])[Ag+][N]([H])([H])[H],SMILES,1D,N,Y
+2744242,33049,InChI=1S/Ag.2H3N/h;2*1H3/q+1;;,InChI,1D,N,Y
+2744244,33049,IWIFJNQIJSKDJE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744247,33054,""InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2"",InChI,1D,N,Y
+2744246,33054,BQTJMKIHKULPCZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744245,33054,C1C=c2ccccc2=C1,SMILES,1D,N,Y
+2744249,33076,RGHNJXZEOKUKBD-MBMOQRBOSA-N,InChIKey,1D,N,Y
+2744250,33076,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2744248,33076,""InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1"",InChI,1D,N,Y
+2744252,33084,OVPVGJFDFSJUIG-VFLSUHNHSA-N,InChIKey,1D,N,Y
+2744251,33084,c1cccc2ccccccc2cc1,SMILES,1D,N,Y
+2744253,33084,""InChI=1S/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-"",InChI,1D,N,Y
+2744256,33086,InChI=1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H,InChI,1D,N,Y
+2744255,33086,JDPAVWAQGBGGHD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744254,33086,c1ccc2c3C=Cc4cccc(cc2c1)c34,SMILES,1D,N,Y
+2744258,33091,c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c1c2c3c2c4c5c6c7c2c81,SMILES,1D,N,Y
+2744257,33091,LSQODMMMSXHVCN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744259,33091,InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H,InChI,1D,N,Y
+2744260,33104,InChI=1S/AsH/h1H,InChI,1D,N,Y
+2744262,33104,UIESIEAPEWREMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744261,33104,[As][H],SMILES,1D,N,Y
+2744263,33105,[H][As][H],SMILES,1D,N,Y
+2744264,33105,WLQSSCFYCXIQDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744265,33105,InChI=1S/AsH2/h1H2,InChI,1D,N,Y
+2744268,33107,RDUYICIYUADWAP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744266,33107,[AsH]=[AsH],SMILES,1D,N,Y
+2744267,33107,InChI=1S/As2H2/c1-2/h1-2H,InChI,1D,N,Y
+2744269,33128,XMWRBQBLMFGWIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744271,33128,InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59,InChI,1D,N,Y
+2744270,33128,c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41,SMILES,1D,N,Y
+2744272,33133,C1CCPC1,SMILES,1D,N,Y
+2744273,33133,GWLJTAJEHRYMCA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744274,33133,""InChI=1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2"",InChI,1D,N,Y
+2744275,33135,RWRDLPDLKQPQOW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744277,33135,C1CCNC1,SMILES,1D,N,Y
+2744276,33135,""InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2"",InChI,1D,N,Y
+2744280,33149,KTQYWNARBMKMCX-LEYBOLSUSA-N,InChIKey,1D,N,Y
+2744278,33149,""InChI=1S/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-"",InChI,1D,N,Y
+2744279,33149,c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc-21,SMILES,1D,N,Y
+2744282,33169,FDJONNIVGBHMQI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744281,33169,InChI=1S/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H,InChI,1D,N,Y
+2744283,33169,c1ccc2cc3cc4cc5c(ccc6cc7cc8cc9ccccc9cc8cc7cc56)cc4cc3cc2c1,SMILES,1D,N,Y
+2744286,33176,InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2,InChI,1D,N,Y
+2744284,33176,UZGLIIJVICEWHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744285,33176,[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2744287,33178,C1N=Cc2ccccc12,SMILES,1D,N,Y
+2744289,33178,""InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2"",InChI,1D,N,Y
+2744288,33178,LFHLEABTNIQIQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744696,36658,Cc1cccc(O)c1C([O-])=O,SMILES,1D,N,Y
+2744695,36658,""InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1"",InChI,1D,N,Y
+2744697,36658,HCJMNOSIAGSZBM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744698,36661,InChI=1S/Cd.4H2O/h;4*1H2/q+2;;;;/p-4,InChI,1D,N,Y
+2744699,36661,O[Cd--](O)(O)O,SMILES,1D,N,Y
+2744700,36661,PLIFGSXXRIUNGJ-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2744702,36666,QVLMUEOXQBUPAH-SREVYHEPSA-N,InChIKey,1D,N,Y
+2744701,36666,""InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-"",InChI,1D,N,Y
+2744703,36666,Oc1ccc(cc1)\C=C/c1ccccc1,SMILES,1D,N,Y
+2744705,36669,BAXOFTOLAUCFNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744706,36669,""InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)"",InChI,1D,N,Y
+2744704,36669,C=1C=CC=C2NN=CC12,SMILES,1D,N,Y
+2744708,36670,""InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)"",InChI,1D,N,Y
+2744707,36670,c1ccc2n[nH]cc2c1,SMILES,1D,N,Y
+2744709,36670,BAXOFTOLAUCFNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744712,36676,LVGHEZGKZFPGKK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744710,36676,""InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2"",InChI,1D,N,Y
+2744711,36676,C1N=Cc2cccc3cccc1c23,SMILES,1D,N,Y
+2744714,36679,C1C=Cc2cncc3cccc1c23,SMILES,1D,N,Y
+2744715,36679,""InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-3,5-8H,4H2"",InChI,1D,N,Y
+2744713,36679,LCUJKHVOYDSFCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744716,36750,""InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1"",InChI,1D,N,Y
+2744718,36750,OC(=O)[C@H]1CCC=N1,SMILES,1D,N,Y
+2744717,36750,DWAKNKKXGALPNW-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2744721,36791,CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1,SMILES,1D,N,Y
+2744719,36791,WSEQXVZVJXJVFP-FQEVSTJZSA-N,InChIKey,1D,N,Y
+2744720,36791,""InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1"",InChI,1D,N,Y
+2744723,36794,C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1,SMILES,1D,N,Y
+2744722,36794,""InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1"",InChI,1D,N,Y
+2744724,36794,SNPPWIUOZRMYNY-SECBINFHSA-N,InChIKey,1D,N,Y
+2744725,36805,XUPZAARQDNSRJB-SJDTYFKWSA-N,InChIKey,1D,N,Y
+2743158,27458,""InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2743156,27458,PXHZOQNODUPJKC-YZBUYOTGSA-N,InChIKey,1D,N,Y
+2743159,27462,CC(C)CC(=O)SCCC(S)CCCCC(N)=O,SMILES,1D,N,Y
+2743160,27462,KMUSXGCRMMQDBP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743161,27462,""InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)"",InChI,1D,N,Y
+2743163,27468,NBAKTGXDIBVZOO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743162,27468,""InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)"",InChI,1D,N,Y
+2743164,27468,CC1CNC(=O)NC1=O,SMILES,1D,N,Y
+2743165,27480,OC(=O)CNC(=O)Cc1ccccc1,SMILES,1D,N,Y
+2743166,27480,""InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2743167,27480,UTYVDVLMYQPLQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743170,27487,ACZFBYCNAVEFLC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743169,27487,""InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)"",InChI,1D,N,Y
+2743168,27487,C=1N=CNC1CC(C(=O)O)O,SMILES,1D,N,Y
+2743171,27522,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2743173,27522,OVVGHDNPYGTYIT-BNXXONSGSA-N,InChIKey,1D,N,Y
+2743172,27522,""InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1"",InChI,1D,N,Y
+2743155,27449,GDBUORNHWAZSNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743175,27531,AXEUUXHMKSPQAI-YTJHIPEWSA-N,InChIKey,1D,N,Y
+2743174,27531,""InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1"",InChI,1D,N,Y
+2743176,27531,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O,SMILES,1D,N,Y
+2743178,27549,BCKDNMPYCIOBTA-RRKCRQDMSA-N,InChIKey,1D,N,Y
+2743177,27549,""InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1"",InChI,1D,N,Y
+2743179,27549,COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1,SMILES,1D,N,Y
+2743181,27560,InChI=1S/B,InChI,1D,N,Y
+2743180,27560,[B],SMILES,1D,N,Y
+2743182,27560,ZOXJGFHDIHLPTG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743183,27573,XUIMIQQOPSSXEZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743184,27573,[Si],SMILES,1D,N,Y
+2743185,27573,InChI=1S/Si,InChI,1D,N,Y
+2743190,27582,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H],SMILES,1D,N,Y
+2743191,27582,""InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1"",InChI,1D,N,Y
+2743189,27582,SSBCZTXGVMMZOT-NBBHSKLNSA-N,InChIKey,1D,N,Y
+2743192,27588,""InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/t11-,12-,13+,14-,15-/m1/s1"",InChI,1D,N,Y
+2743194,27588,CRVXJSNSTGEXDX-UXXRCYHCSA-N,InChIKey,1D,N,Y
+2743193,27588,OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,SMILES,1D,N,Y
+2743196,27599,CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N,SMILES,1D,N,Y
+2743195,27599,""InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2743197,27599,IVYIIYNMXYWZJH-SPEROGKNSA-N,InChIKey,1D,N,Y
+2743198,27610,""InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2743199,27610,GHVYLQATKJQWLV-TYHXJLICSA-N,InChIKey,1D,N,Y
+2743200,27610,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1,SMILES,1D,N,Y
+2743203,27649,OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2743202,27649,""InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1"",InChI,1D,N,Y
+2743201,27649,FBJQEBRMDXPWNX-FYHZSNTMSA-N,InChIKey,1D,N,Y
+2743206,27657,[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2743205,27657,XTOKIEIBKARFSZ-LURJTMIESA-N,InChIKey,1D,N,Y
+2743157,27458,[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2743692,29903,FMCPNGBIBHWOGD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743693,29903,O=[I+]=O,SMILES,1D,N,Y
+2743695,29987,WHUUTDBJXJRKMK-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743694,29987,""InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2743696,29987,NC(CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2743697,30001,ZKZBPNGNEQAJSX-UWTATZPHSA-N,InChIKey,1D,N,Y
+2743699,30001,""InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1"",InChI,1D,N,Y
+2743698,30001,N[C@H](C[SeH])C(O)=O,SMILES,1D,N,Y
+2743700,30028,InChI=1S/Co.6H2O/h;6*1H2/q+3;;;;;;,InChI,1D,N,Y
+2743688,29893,[O][Br](=O)(=O)=O,SMILES,1D,N,Y
+2743702,30028,SZVWFEVRDOMFNX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743701,30028,[H][O]([H])[Co+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H],SMILES,1D,N,Y
+2743703,30035,[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H],SMILES,1D,N,Y
+2743704,30035,InChI=1S/Ca.7H2O/h;7*1H2/q+2;;;;;;;,InChI,1D,N,Y
+2743705,30035,IKNIPDOCBAOMNN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743706,30048,O=[V+]=O,SMILES,1D,N,Y
+2743708,30048,InChI=1S/2O.V/q;;+1,InChI,1D,N,Y
+2743707,30048,UAZIGFGVBWJXOL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743709,30059,InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1,InChI,1D,N,Y
+2743710,30059,[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2743711,30059,OCPOWIWGGAATRP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743714,30062,InChI=1S/6CN.Fe.3Na/c6*1-2;;;;/q;;;;;;-3;3*+1,InChI,1D,N,Y
+2743713,30062,[Na+].[Na+].[Na+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2743712,30062,BGUMNKICOFGUCP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743715,30079,OVWPJGBVJCTEBJ-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2743717,30079,InChI=1S/Au.3BrH/h;3*1H/q+3;;;/p-3,InChI,1D,N,Y
+2743716,30079,Br[Au](Br)Br,SMILES,1D,N,Y
+2743718,30080,F[Au](F)(F)(F)F,SMILES,1D,N,Y
+2743720,30080,InChI=1S/Au.5FH/h;5*1H/q+5;;;;;/p-5,InChI,1D,N,Y
+2743719,30080,QLYSAMSIXPXFDZ-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2743722,30082,InChI=1S/C2/c1-2/q-1,InChI,1D,N,Y
+2743723,30082,[C]#[C-],SMILES,1D,N,Y
+2743721,30082,XHWLRFQJZNQFGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743724,30088,""InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1"",InChI,1D,N,Y
+2743725,30088,[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O,SMILES,1D,N,Y
+2743726,30088,UJFQJDAESQJXTG-UFUZVNNQSA-N,InChIKey,1D,N,Y
+2743727,30094,RAABOESOVLLHRU-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2743729,30094,InChI=1S/H2N2/c1-2/h1-2H/p+1,InChI,1D,N,Y
+2743728,30094,N=[NH2+],SMILES,1D,N,Y
+2743730,30110,InChI=1S/Al.4ClH/h;4*1H/q+3;;;;/p-4,InChI,1D,N,Y
+2743731,30110,BXILREUWHCQFES-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743732,30110,Cl[Al-](Cl)(Cl)Cl,SMILES,1D,N,Y
+2743734,30116,QSDQMOYYLXMEPS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743733,30116,[Al]#[Al],SMILES,1D,N,Y
+2743735,30116,InChI=1S/2Al,InChI,1D,N,Y
+2743737,30118,InChI=1S/4ClH.Pt/h4*1H;/q;;;;+2/p-4,InChI,1D,N,Y
+2743738,30118,SVZRVTAEYVVVPM-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743736,30118,Cl[Pt--](Cl)(Cl)Cl,SMILES,1D,N,Y
+2743740,30142,InChI=1S/Al.Li.4H/q-1;+1;;;;,InChI,1D,N,Y
+2743741,30142,[Li+].[H][Al-]([H])([H])[H],SMILES,1D,N,Y
+2743739,30142,OCZDCIYGECBNKL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743742,30182,CC[Pb](CC)(CC)CC,SMILES,1D,N,Y
+2743744,30182,MRMOZBOQVYRSEM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743743,30182,""InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;"",InChI,1D,N,Y
+2743746,30204,NHEJMCHRGUAKFT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743745,30204,""InChI=1S/F4P/c1-5(2,3)4/q+1"",InChI,1D,N,Y
+2743747,30204,F[P+](F)(F)F,SMILES,1D,N,Y
+2743750,30216,InChI=1S/He/q+2/i1+0,InChI,1D,N,Y
+2743749,30216,LBDSXVIYZYSRII-IGMARMGPSA-N,InChIKey,1D,N,Y
+2743751,30216,[4He++],SMILES,1D,N,Y
+2743753,30242,[O]F,SMILES,1D,N,Y
+2743754,30242,FXOFAYKVTOLJTJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743752,30242,InChI=1S/FO/c1-2,InChI,1D,N,Y
+2743755,30253,InChI=1S/CS/c1-2,InChI,1D,N,Y
+2743756,30253,DXHPZXWIPWDXHJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743757,30253,[C-]#[S+],SMILES,1D,N,Y
+2743759,30254,[C]#[S+],SMILES,1D,N,Y
+2743758,30254,InChI=1S/CS/c1-2/q+1,InChI,1D,N,Y
+2743760,30254,ITHBHNXWPWSYRD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743762,30262,FZVSRQPFVSOCAU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743761,30262,ONc1nc(NO)nc(NO)n1,SMILES,1D,N,Y
+2743763,30262,""InChI=1S/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)"",InChI,1D,N,Y
+2743765,30265,IUCVBFHDSFSEIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743764,30265,""InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)"",InChI,1D,N,Y
+2743766,30265,CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1,SMILES,1D,N,Y
+2743768,30272,InChI=1S/AsH4/h1H4/q+1,InChI,1D,N,Y
+2743767,30272,VUEDNLCYHKSELL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743769,30272,[H][As+]([H])([H])[H],SMILES,1D,N,Y
+2743771,30286,InChI=1S/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1,InChI,1D,N,Y
+2743770,30286,c1ccc(cc1)[Sb+](c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2743772,30286,SZOUUWBVOLRGQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743775,30294,InChI=1S/3H2O.O.Sb/h3*1H2;;/q;;;;+3/p-3,InChI,1D,N,Y
+2743774,30294,[H]O[Sb](=O)(O[H])O[H],SMILES,1D,N,Y
+2743773,30294,AQTIRDJOWSATJB-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2743691,29903,InChI=1S/IO2/c2-1-3/q+1,InChI,1D,N,Y
+2744292,33198,""InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1"",InChI,1D,N,Y
+2744290,33198,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2744291,33198,RGHNJXZEOKUKBD-SQOUGZDYSA-N,InChIKey,1D,N,Y
+2744294,33207,""InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-2"",InChI,1D,N,Y
+2744295,33207,XXEBDPRHFAWOND-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2744293,33207,[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1,SMILES,1D,N,Y
+2744296,33226,OC\C=C/c1ccccc1,SMILES,1D,N,Y
+2744298,33226,""InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-"",InChI,1D,N,Y
+2744297,33226,OOCCDEMITAIZTP-DAXSKMNVSA-N,InChIKey,1D,N,Y
+2744300,33278,[H][C@@]1(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1,SMILES,1D,N,Y
+2744301,33278,""InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1"",InChI,1D,N,Y
+2744299,33278,WSTGHGHPTQPFAP-JMFFIKRNSA-N,InChIKey,1D,N,Y
+2744303,33283,""InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1"",InChI,1D,N,Y
+2744304,33283,MYVIATVLJGTBFV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744302,33283,[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,SMILES,1D,N,Y
+2744307,33342,InChI=1S/Zr,InChI,1D,N,Y
+2744306,33342,[Zr],SMILES,1D,N,Y
+2744305,33342,QCWXUUIWCKQGHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744308,33353,GKLVYJBZJHMRIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744309,33353,InChI=1S/Tc,InChI,1D,N,Y
+2744310,33353,[Tc],SMILES,1D,N,Y
+2744312,33395,MQVSLOYRCXQRPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744311,33395,InChI=1S/Md,InChI,1D,N,Y
+2744313,33395,[Md],SMILES,1D,N,Y
+2744766,37098,NDPLAKGOSZHTPH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744769,37137,NZMBEOVSCFWSKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744768,37137,InChI=1S/Ba/q+1,InChI,1D,N,Y
+2744767,37137,[Ba+],SMILES,1D,N,Y
+2744771,37150,InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H,InChI,1D,N,Y
+2744770,37150,Brc1ccc(Br)cc1,SMILES,1D,N,Y
+2744772,37150,SWJPEBQEEAHIGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744774,37157,C(CCC(CC(=O)O)=O)CCCC,SMILES,1D,N,Y
+2744773,37157,""InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2744775,37157,YXTHWTPUTHTODU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744778,37162,C(CCCCCCCC)/C=C/C(=O)O,SMILES,1D,N,Y
+2744777,37162,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+"",InChI,1D,N,Y
+2744776,37162,PAWGRNGPMLVJQH-ZHACJKMWSA-N,InChIKey,1D,N,Y
+2744780,37180,InChI=1S/H4S/h1H4,InChI,1D,N,Y
+2744779,37180,WNDHBMUTTTWRJA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744781,37180,[H]S([H])([H])[H],SMILES,1D,N,Y
+2744784,37199,Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2744782,37199,QWMMHFXTVYRMTO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2744783,37199,InChI=1S/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2,InChI,1D,N,Y
+2744786,37209,CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2744785,37209,DSCFFEYYQKSRSV-FQGZZYRYSA-N,InChIKey,1D,N,Y
+2744787,37209,""InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m1/s1"",InChI,1D,N,Y
+2744789,37270,XLKOZYOVXNPWGT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744790,37270,CCCCCCCCCCCC(=O)CC(O)=O,SMILES,1D,N,Y
+2744788,37270,""InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)"",InChI,1D,N,Y
+2744791,37291,""InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1"",InChI,1D,N,Y
+2744792,37291,NJOIWWRMLFSDTM-VIFPVBQESA-N,InChIKey,1D,N,Y
+2744793,37291,CC(=C)[C@@H](CCC(C)=O)CC(O)=O,SMILES,1D,N,Y
+2744794,37321,InChI=1S/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H,InChI,1D,N,Y
+2743209,27664,BGLNPJARTQOCKR-OXXAVVHVSA-N,InChIKey,1D,N,Y
+2743207,27664,""InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2743210,27667,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2743212,27667,WQZGKKKJIJFFOK-FPRJBGLDSA-N,InChIKey,1D,N,Y
+2743204,27657,""InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1"",InChI,1D,N,Y
+2743208,27664,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O,SMILES,1D,N,Y
+2743211,27667,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2743214,27706,CCPPLLJZDQAOHD-GJGKEFFFSA-N,InChIKey,1D,N,Y
+2743215,27706,CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2743213,27706,""InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1"",InChI,1D,N,Y
+2743217,27719,""InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11+,14+,15?/m0/s1"",InChI,1D,N,Y
+2743218,27719,C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O,SMILES,1D,N,Y
+2743216,27719,PNHLMHWWFOPQLK-OSLYQTMWSA-N,InChIKey,1D,N,Y
+2743219,27722,IXVMHGVQKLDRKH-QHBHMFGVSA-N,InChIKey,1D,N,Y
+2743221,27722,[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C,SMILES,1D,N,Y
+2743220,27722,""InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1"",InChI,1D,N,Y
+2743224,27723,[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C,SMILES,1D,N,Y
+2743222,27723,""InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1"",InChI,1D,N,Y
+2743223,27723,USDOQCCMRDNVAH-KKUMJFAQSA-N,InChIKey,1D,N,Y
+2743225,27743,[*]SC(=O)C=C=C,SMILES,1D,N,Y
+2743226,27747,QUOGESRFPZDMMT-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2743227,27747,N[C@@H](CCCCNC(N)=N)C(O)=O,SMILES,1D,N,Y
+2743228,27747,""InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2743230,27749,""InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1"",InChI,1D,N,Y
+2743231,27749,NCCCC[C@H](NC(=O)CCN)C(O)=O,SMILES,1D,N,Y
+2743229,27749,PLDCWKCPEXNWJH-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2743232,27777,RRUDCFGSUDOHDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743233,27777,CC(=O)NO,SMILES,1D,N,Y
+2743234,27777,""InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)"",InChI,1D,N,Y
+2743237,27791,""InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1"",InChI,1D,N,Y
+2743236,27791,NMLMACJWHPHKGR-NCOIDOBVSA-N,InChIKey,1D,N,Y
+2743235,27791,O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2743240,27798,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,InChI,1D,N,Y
+2743239,27798,[O-][N+](=O)c1ccccc1,SMILES,1D,N,Y
+2743238,27798,LQNUZADURLCDLV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743243,27802,VZYDKJOUEPFKMW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743241,27802,Oc1cccc(c1O)S(O)(=O)=O,SMILES,1D,N,Y
+2743242,27802,""InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)"",InChI,1D,N,Y
+2743245,27841,ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2743244,27841,AHJKRLASYNVKDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743246,27841,""InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H"",InChI,1D,N,Y
+2743248,27843,Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2743776,30327,CJEWOKODOIPBAL-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2743778,30327,F[Au-](F)(F)(F)(F)F,SMILES,1D,N,Y
+2743777,30327,InChI=1S/Au.6FH/h;6*1H/q+5;;;;;;/p-6,InChI,1D,N,Y
+2743781,30331,N#C[Co-3](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2743780,30331,InChI=1S/6CN.Co/c6*1-2;/q;;;;;;-3,InChI,1D,N,Y
+2743779,30331,XRIMEDLCLFPULZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743782,30333,JGDIMKGYTAZXOY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743784,30333,InChI=1S/Co.3NO3/c;3*2-1(3)4/q+3;3*-1,InChI,1D,N,Y
+2743783,30333,O=N1=[O][Co]234(O1)ON(=O)=[O]2.O=N(O3)=[O]4,SMILES,1D,N,Y
+2743787,30341,[Cl-].[Ag+],SMILES,1D,N,Y
+2743786,30341,HKZLPVFGJNLROG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743785,30341,InChI=1S/Ag.ClH/h;1H/q+1;/p-1,InChI,1D,N,Y
+2743788,30358,""InChI=1S/C5H12/c1-5(2,3)4/h1-4H3"",InChI,1D,N,Y
+2743789,30358,CC(C)(C)C,SMILES,1D,N,Y
+2743790,30358,CRSOQBOWXPBRES-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743792,30370,BREALYYSCXGMLN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743791,30370,InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-3,InChI,1D,N,Y
+2743793,30370,N#C[Ni-3](C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2743794,30377,PMPVIKIVABFJJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743796,30377,C1CCC1,SMILES,1D,N,Y
+2743795,30377,InChI=1S/C4H8/c1-2-4-3-1/h1-4H2,InChI,1D,N,Y
+2743797,30387,Cl[Ni--](Cl)(Cl)Cl,SMILES,1D,N,Y
+2743798,30387,KONCEVMIEATMIH-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743799,30387,InChI=1S/4ClH.Ni/h4*1H;/q;;;;+2/p-4,InChI,1D,N,Y
+2743800,30394,YMCHEAMBCNIJLW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743801,30394,InChI=1S/6C5H5N.Ni/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2,InChI,1D,N,Y
+2743802,30394,C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1,SMILES,1D,N,Y
+2743805,30395,""InChI=1S/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1"",InChI,1D,N,Y
+2743804,30395,[H][C-](C(C)=O)C(C)=O,SMILES,1D,N,Y
+2743803,30395,CUJRVFIICFDLGR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743806,30416,RYXHOMYVWAEKHL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743808,30416,InChI=1S/At,InChI,1D,N,Y
+2743807,30416,[At],SMILES,1D,N,Y
+2743810,30426,BAHXPLXDFQOVHO-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2743811,30426,F[Bi](F)(F)(F)F,SMILES,1D,N,Y
+2743809,30426,InChI=1S/Bi.5FH/h;5*1H/q+5;;;;;/p-5,InChI,1D,N,Y
+2743813,30441,GNPVGFCGXDBREM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743814,30441,[Ge],SMILES,1D,N,Y
+2743812,30441,InChI=1S/Ge,InChI,1D,N,Y
+2743816,30443,InChI=1S/GeH4/h1H4,InChI,1D,N,Y
+2743817,30443,[H][Ge]([H])([H])[H],SMILES,1D,N,Y
+2743815,30443,QUZPNFFHZPRKJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743818,30448,MPUSQHHCBJGNFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743819,30448,InChI=1S/H2Te/h1H2/q-1,InChI,1D,N,Y
+2743820,30448,[H][Te-][H],SMILES,1D,N,Y
+2743823,30454,KPAKJCZNXLKDNP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743821,30454,[Te-],SMILES,1D,N,Y
+2743822,30454,InChI=1S/Te/q-1,InChI,1D,N,Y
+2743825,30459,InChI=1S/HTe/h1H/q+1,InChI,1D,N,Y
+2743826,30459,[Te+][H],SMILES,1D,N,Y
+2743824,30459,RJGCOINDZWXYSL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743829,30465,SITVSCPRJNYAGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743827,30465,[H]O[Te](=O)O[H],SMILES,1D,N,Y
+2743828,30465,""InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)"",InChI,1D,N,Y
+2743831,30468,""InChI=1S/F4Te/c1-5(2,3)4"",InChI,1D,N,Y
+2743832,30468,F[Te](F)(F)F,SMILES,1D,N,Y
+2743830,30468,CRMPMTUAAUPLIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743833,30475,IUTCEZPPWBHGIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743835,30475,InChI=1S/Sn/q+2,InChI,1D,N,Y
+2743834,30475,[Sn++],SMILES,1D,N,Y
+2743836,30476,SYRHIZPPCHMRIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743838,30476,InChI=1S/Sn/q+4,InChI,1D,N,Y
+2743837,30476,[Sn+4],SMILES,1D,N,Y
+2743840,30502,InChI=1S/Be/q+2,InChI,1D,N,Y
+2743839,30502,[Be++],SMILES,1D,N,Y
+2743841,30502,PWOSZCQLSAMRQW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743842,30504,AYBCUKQQDUJLQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743844,30504,InChI=1S/Be.H,InChI,1D,N,Y
+2743843,30504,[Be][H],SMILES,1D,N,Y
+2743846,30521,S=[W]=S,SMILES,1D,N,Y
+2743845,30521,ITRNXVSDJBHYNJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743847,30521,InChI=1S/2S.W,InChI,1D,N,Y
+2743850,30549,IMJFOQOIQKIVNJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743849,30549,[Ge++],SMILES,1D,N,Y
+2743848,30549,InChI=1S/Ge/q+2,InChI,1D,N,Y
+2743852,30551,VBLCRKLUGXNPLU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743851,30551,[H][Ge+]([H])[H],SMILES,1D,N,Y
+2743853,30551,InChI=1S/GeH3/h1H3/q+1,InChI,1D,N,Y
+2743856,30589,PWVRFXMLYJICKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743854,30589,[O]#[Si+],SMILES,1D,N,Y
+2743855,30589,InChI=1S/OSi/c1-2/q+1,InChI,1D,N,Y
+2743857,30591,InChI=1S/Si2/c1-2/q+1,InChI,1D,N,Y
+2743859,30591,[Si]#[Si+],SMILES,1D,N,Y
+2743858,30591,MEMLCQNRJARANC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743862,30596,[H][Si-]([H])[Si]([H])([H])[H],SMILES,1D,N,Y
+2743860,30596,""InChI=1S/H5Si2/c1-2/h1H2,2H3/q-1"",InChI,1D,N,Y
+2743861,30596,KUHFACXKEXLRAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743864,30598,DWUJRTRZNSKEEU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743863,30598,[Si--]=[Si]=[Si]=[Si--],SMILES,1D,N,Y
+2743865,30598,InChI=1S/Si4/c1-3-4-2/q-4,InChI,1D,N,Y
+2743866,30622,BVQAWSJMUYMNQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743867,30622,InChI=1S/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H,InChI,1D,N,Y
+2743868,30622,c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1,SMILES,1D,N,Y
+2744315,33472,P#P,SMILES,1D,N,Y
+2744314,33472,InChI=1S/P2/c1-2,InChI,1D,N,Y
+2744318,33483,KRURGYOKPVLRHQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744319,33483,""InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1"",InChI,1D,N,Y
+2744317,33483,[H]OS(=O)(=O)SS([O-])(=O)=O,SMILES,1D,N,Y
+2744321,33487,OS(=O)S([O-])=O,SMILES,1D,N,Y
+2744320,33487,GRWZHXKQBITJKP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744322,33487,""InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1"",InChI,1D,N,Y
+2744324,33524,FHHJDRFHHWUPDG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744323,33524,""InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1"",InChI,1D,N,Y
+2744325,33524,[H]OS(=O)(=O)O[O-],SMILES,1D,N,Y
+2744326,33565,Oc1cccc(c1O)S([O-])(=O)=O,SMILES,1D,N,Y
+2744327,33565,""InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1"",InChI,1D,N,Y
+2744328,33565,VZYDKJOUEPFKMW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744331,33590,KLDBIFITUCWVCC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744330,33590,InChI=1S/B2H6/c1-3-2-4-1/h1-2H2,InChI,1D,N,Y
+2744329,33590,[H][B]1([H])[H][B]([H])([H])[H]1,SMILES,1D,N,Y
+2744332,33601,SOUHUMACVWVDME-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744333,33601,""InChI=1S/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H"",InChI,1D,N,Y
+2744334,33601,[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1,SMILES,1D,N,Y
+2744336,33724,[S]12[Fe]3[S]4[Fe+]1[S]1[Fe+]2[S]3[Fe+]41,SMILES,1D,N,Y
+2744335,33724,InChI=1S/4Fe.4S/q;3*+1;;;;,InChI,1D,N,Y
+2744337,33724,MGVNICLAQFAOBM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744338,33730,InChI=1S/4Cu.S,InChI,1D,N,Y
+2744339,33730,IGIWMDIIFLPFOP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744340,33730,[Cu]12[Cu]3[Cu]4[Cu]1S234,SMILES,1D,N,Y
+2744344,33960,InChI=1S/4Cu.S/q4*+1;,InChI,1D,N,Y
+2744342,33960,[Cu+]12[Cu+]3[Cu+]4[Cu+]1S234,SMILES,1D,N,Y
+2744343,33960,CPHKAYZDTANJRW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744346,33974,XYAGEBWLYIDCRX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744345,33974,InChI=1S/Mg/q+1,InChI,1D,N,Y
+2744347,33974,[Mg+],SMILES,1D,N,Y
+2744349,34056,""InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3"",InChI,1D,N,Y
+2744316,33472,FOBPTJZYDGNHLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744350,34056,AEIJTFQOBWATKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744348,34056,CCCCCCC(O)CO,SMILES,1D,N,Y
+2744351,34127,CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC(O)=O)OO,SMILES,1D,N,Y
+2744352,34127,""InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1"",InChI,1D,N,Y
+2744353,34127,PCGWZQXAGFGRTQ-WXMXURGXSA-N,InChIKey,1D,N,Y
+2744355,34203,ICOAEPDGFWLUTI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744354,34203,InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H,InChI,1D,N,Y
+2744356,34203,Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl,SMILES,1D,N,Y
+2744357,34283,""InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3"",InChI,1D,N,Y
+2744358,34283,DXGLGDHPHMLXJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744359,34283,COc1ccc(C(=O)c2ccccc2)c(O)c1,SMILES,1D,N,Y
+2744360,34288,WOBHKFSMXKNTIM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744361,34288,""InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3"",InChI,1D,N,Y
+2744362,34288,CC(=C)C(=O)OCCO,SMILES,1D,N,Y
+2744365,34486,CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2744363,34486,""InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1"",InChI,1D,N,Y
+2744364,34486,NLUNAYAEIJYXRB-VYOQERLCSA-N,InChIKey,1D,N,Y
+2744366,34487,QQUFCXFFOZDXLA-VYOQERLCSA-N,InChIKey,1D,N,Y
+2744368,34487,""InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1"",InChI,1D,N,Y
+2744367,34487,CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(O)=O)OO,SMILES,1D,N,Y
+2744371,34496,""InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1"",InChI,1D,N,Y
+2744370,34496,CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O,SMILES,1D,N,Y
+2744369,34496,NPDSHTNEKLQQIJ-UINYOVNOSA-N,InChIKey,1D,N,Y
+2744374,34546,""InChI=1S/C38H72N2O12.2H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1"",InChI,1D,N,Y
+2744372,34546,O.O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,SMILES,1D,N,Y
+2744373,34546,SRMPHJKQVUDLQE-KUJJYQHYSA-N,InChIKey,1D,N,Y
+2744375,34596,C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O,SMILES,1D,N,Y
+2744377,34596,""InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15-,22-,25+/m0/s1"",InChI,1D,N,Y
+2744376,34596,MFDUGTOOXGORRX-AVKQGYMWSA-N,InChIKey,1D,N,Y
+2744378,34611,CNC(=O)Oc1cccc2CC(C)(C)Oc12,SMILES,1D,N,Y
+2744379,34611,DUEPRVBVGDRKAG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744380,34611,""InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)"",InChI,1D,N,Y
+2744382,34612,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2744877,37728,LKDRXBCSQODPBY-UNTFVMJOSA-N,InChIKey,1D,N,Y
+2744878,37728,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2744883,37792,[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1,SMILES,1D,N,Y
+2744884,37792,InChI=1S/9O.3W/q;;;;;;;2*-1;;;,InChI,1D,N,Y
+2744875,37727,OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2744879,37728,OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2744885,37792,VFMOOLNNPFTQBN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744887,37801,Cl[W--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2744886,37801,TUFDJFCAYMBBNV-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2744888,37801,InChI=1S/6ClH.W/h6*1H;/q;;;;;;+4/p-6,InChI,1D,N,Y
+2744889,37822,CNMHMGNWEVHOCK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744891,37822,CC#CCCCCCCC#CC,SMILES,1D,N,Y
+2744890,37822,""InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3"",InChI,1D,N,Y
+2744893,37891,ICPMUWPXCAVOOQ-XCADPSHZSA-N,InChIKey,1D,N,Y
+2744894,37891,""InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-"",InChI,1D,N,Y
+2744892,37891,C1C\C=C/C=C\C=C/1,SMILES,1D,N,Y
+2744896,37908,""InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1"",InChI,1D,N,Y
+2744895,37908,JYJTVFIEFKZWCJ-JTQLQIEISA-N,InChIKey,1D,N,Y
+2744897,37908,C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O,SMILES,1D,N,Y
+2743870,30642,N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2743871,30642,LIVMYBBJDDHHDT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743869,30642,InChI=1S/7CN.Mo/c7*1-2;/q;;;;;;;-4,InChI,1D,N,Y
+2743873,30650,InChI=1S/6H2O.Pt/h6*1H2;/q;;;;;;+4/p-4,InChI,1D,N,Y
+2744383,34612,""InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1"",InChI,1D,N,Y
+2744381,34612,JXSBZDNBNJTHBJ-JPZUGYNPSA-M,InChIKey,1D,N,Y
+2744385,34632,HRBKVYFZANMGRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744386,34632,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,SMILES,1D,N,Y
+2744384,34632,""InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3"",InChI,1D,N,Y
+2744388,34656,""InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3"",InChI,1D,N,Y
+2744387,34656,RWGFKTVRMDUZSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744389,34656,CC(C)c1ccccc1,SMILES,1D,N,Y
+2744392,34660,NC1CC1,SMILES,1D,N,Y
+2744390,34660,HTJDQJBWANPRPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744391,34660,""InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2"",InChI,1D,N,Y
+2744394,34691,GXOMMGAFBINOJY-SLINCCQESA-M,InChIKey,1D,N,Y
+2744393,34691,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O,SMILES,1D,N,Y
+2744395,34691,""InChI=1S/C19H17Cl2N3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1"",InChI,1D,N,Y
+2744398,34837,""InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3"",InChI,1D,N,Y
+2744396,34837,MEBQXILRKZHVCX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744397,34837,COc1nn(CSP(=S)(OC)OC)c(=O)s1,SMILES,1D,N,Y
+2744400,34845,[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C,SMILES,1D,N,Y
+2744401,34845,BLWNYSZZZWQCKO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744727,36805,""InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;"",InChI,1D,N,Y
+2744726,36805,[Cl-].[H][N+](C)(C)CC\C=C1/c2ccccc2CSc2ccccc12,SMILES,1D,N,Y
+2744728,36856,QIUBLANJVAOHHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744729,36856,InChI=1S/CHN/c1-2/h2H,InChI,1D,N,Y
+2744730,36856,[C-]#[NH+],SMILES,1D,N,Y
+2744733,36900,InChI=1S/Br/q+1,InChI,1D,N,Y
+2744732,36900,SOUPRKFYMHZDHZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744731,36900,[Br+],SMILES,1D,N,Y
+2744735,36924,[H]O[Sb]([O-])([O-])=O,SMILES,1D,N,Y
+2744736,36924,InChI=1S/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1,InChI,1D,N,Y
+2744734,36924,RYAGSZIYMKBMMC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743249,27843,VEVZSMAEJFVWIL-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2743247,27843,""InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1"",InChI,1D,N,Y
+2743252,27855,""InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,17+,18+,19-,23+/m0/s1"",InChI,1D,N,Y
+2743251,27855,OTENCPQKSBPYCM-IGVLTWCCSA-N,InChIKey,1D,N,Y
+2743250,27855,C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2743253,27861,[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2743255,27861,""InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2743254,27861,WZYRMLAWNVOIEX-BGPJRJDNSA-N,InChIKey,1D,N,Y
+2743874,30650,[H]O[Pt](O[H])(O[H])(O[H])([O]([H])[H])[O]([H])[H],SMILES,1D,N,Y
+2743872,30650,ILXDKMTYQJUXAB-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743877,30665,InChI=1S/2C5H5.CO.Mo/c2*1-2-4-5-3-1;1-2;/h2*1-5H;;,InChI,1D,N,Y
+2743875,30665,ZLYDGJNFFWZAIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743876,30665,[O]#C[Mo]123456789C%10C1C2C3C4%10.C51C6C7C8C91,SMILES,1D,N,Y
+2743878,30677,OXPNGPODCRFNTM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743880,30677,InChI=1S/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;,InChI,1D,N,Y
+2743879,30677,C12C3C4C5C1[Cr]23451234C5C1C2C3C45,SMILES,1D,N,Y
+2743881,30678,C12C3C4C5C1[Co]23451234C5C1C2C3C45,SMILES,1D,N,Y
+2743883,30678,InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;,InChI,1D,N,Y
+2743882,30678,PXFGMRZPRDJDEK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743886,30681,C12C3C4C5C1[Os]23451234C5C1C2C3C45,SMILES,1D,N,Y
+2743885,30681,InChI=1S/2C5H5.Os/c2*1-2-4-5-3-1;/h2*1-5H;,InChI,1D,N,Y
+2743884,30681,RBPKLTFNJHKDRH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743889,30698,InChI=1S/4ClH.Mo.O/h4*1H;;/q;;;;+4;/p-4,InChI,1D,N,Y
+2743887,30698,Cl[Mo](Cl)(Cl)(Cl)=O,SMILES,1D,N,Y
+2743888,30698,UYEGPKGLVUUIGD-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743892,30708,F[Mo](F)(F)(F)(F)F,SMILES,1D,N,Y
+2743891,30708,InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+6/p-6,InChI,1D,N,Y
+2743890,30708,RLCOZMCCEKDUPY-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2743893,30712,InChI=1S/4FH.Mo/h4*1H;/q;;;;+4/p-4,InChI,1D,N,Y
+2743894,30712,F[Mo](F)(F)F,SMILES,1D,N,Y
+2743895,30712,LNDHQUDDOUZKQV-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743898,30728,[H][N]([H])([H])[Cr]12(OO1)(OO2)([N]([H])([H])[H])[N]([H])([H])[H],SMILES,1D,N,Y
+2743896,30728,DFWXCLKOJUAPPW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743897,30728,InChI=1S/Cr.3H3N.2O2/c;;;;2*1-2/h;3*1H3;;/q+4;;;;2*-2,InChI,1D,N,Y
+2743900,30734,RWFBQHICRCUQJJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743899,30734,""InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3"",InChI,1D,N,Y
+2743901,30734,C=1(C=NC=CC1)C2[N+](CCC2)([O-])C,SMILES,1D,N,Y
+2744399,34845,""InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H"",InChI,1D,N,Y
+2744403,34892,COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1,SMILES,1D,N,Y
+2744404,34892,""InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)"",InChI,1D,N,Y
+2744402,34892,KYRVNWMVYQXFEU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744407,34905,C[n+]1ccc(cc1)-c1cc[n+](C)cc1,SMILES,1D,N,Y
+2744406,34905,""InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2"",InChI,1D,N,Y
+2744405,34905,INFDPOAKFNIJBF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744410,34917,""InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3"",InChI,1D,N,Y
+2744409,34917,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,SMILES,1D,N,Y
+2744408,34917,XAMUDJHXFNRLCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744413,35009,GJSGYPDDPQRWPK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744411,35009,CCCCC[N+](CCCCC)(CCCCC)CCCCC,SMILES,1D,N,Y
+2744412,35009,""InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1"",InChI,1D,N,Y
+2744414,35056,CAWZRIXWFRFUQB-IOSLPCCCSA-N,InChIKey,1D,N,Y
+2744416,35056,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2744415,35056,""InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1"",InChI,1D,N,Y
+2744419,35097,CCC(C)c1ccccc1,SMILES,1D,N,Y
+2744418,35097,""InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3"",InChI,1D,N,Y
+2744417,35097,ZJMWRROPUADPEA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744420,35127,QJZDFHKXMSLDAO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744421,35127,[H]O[Mn]([O-])([O-])=O,SMILES,1D,N,Y
+2744422,35127,InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1,InChI,1D,N,Y
+2744425,35146,CC[C@H](C)C(=O)C([O-])=O,SMILES,1D,N,Y
+2744424,35146,JVQYSWDUAOAHFM-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2744423,35146,""InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2744427,35164,KLAKIAVEMQMVBT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744428,35164,OCC(=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2744426,35164,""InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2"",InChI,1D,N,Y
+2744430,35168,[H]O[V]([O-])([O-])=O,SMILES,1D,N,Y
+2744429,35168,InChI=1S/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1,InChI,1D,N,Y
+2744431,35168,OFDNVQLJBWZOME-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744433,35181,N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2744434,35181,OIUJHGOLFKDBSU-HTQZYQBOSA-L,InChIKey,1D,N,Y
+2744432,35181,""InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1"",InChI,1D,N,Y
+2744437,35194,RRHGJUQNOFWUDK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744435,35194,""InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3"",InChI,1D,N,Y
+2744436,35194,CC(=C)C=C,SMILES,1D,N,Y
+2744440,35201,InChI=1S/7CN.V/c7*1-2;/q;;;;;;;-2,InChI,1D,N,Y
+2744439,35201,RHNZBVOCOCHOCG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744438,35201,N#C[V--](C#N)(C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2744443,35216,OIRVOJCFIYCVDL-ADWUXKIFSA-N,InChIKey,1D,N,Y
+2744441,35216,[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C([H])(C)C,SMILES,1D,N,Y
+2744795,37321,c1ccc2nc3ncncc3nc2c1,SMILES,1D,N,Y
+2744796,37321,BTZVACANDIHKJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744798,37323,""InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)"",InChI,1D,N,Y
+2744797,37323,Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C,SMILES,1D,N,Y
+2744799,37323,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744802,37351,HZEBHPIOVYHPMT-ZWLOOBQPSA-N,InChIKey,1D,N,Y
+2744801,37351,InChI=1S/Po/i1-18,InChI,1D,N,Y
+2744800,37351,[191Po],SMILES,1D,N,Y
+2744804,37357,HZEBHPIOVYHPMT-DFNMHJECSA-N,InChIKey,1D,N,Y
+2744803,37357,InChI=1S/Po/i1-12,InChI,1D,N,Y
+2744805,37357,[197Po],SMILES,1D,N,Y
+2744807,37359,HZEBHPIOVYHPMT-CBESVEIWSA-N,InChIKey,1D,N,Y
+2744808,37359,[199Po],SMILES,1D,N,Y
+2744806,37359,InChI=1S/Po/i1-10,InChI,1D,N,Y
+2744811,37360,InChI=1S/Po/i1-9,InChI,1D,N,Y
+2744809,37360,HZEBHPIOVYHPMT-DBXDQKISSA-N,InChIKey,1D,N,Y
+2744810,37360,[200Po],SMILES,1D,N,Y
+2744812,37375,OC(=O)C1CCCCC1=O,SMILES,1D,N,Y
+2744813,37375,""InChI=1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)"",InChI,1D,N,Y
+2744814,37375,POROIMOHDIEBBO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744815,37376,DLYUQMMRRRQYAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744817,37376,O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3,SMILES,1D,N,Y
+2744816,37376,""InChI=1S/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12"",InChI,1D,N,Y
+2744819,37417,SOJXCEWHLPYBAF-KDVWZPTCSA-N,InChIKey,1D,N,Y
+2744820,37417,[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1,SMILES,1D,N,Y
+2744818,37417,""InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1"",InChI,1D,N,Y
+2744822,37482,Oc1ccc2C(=O)c3ccccc3C(=O)c2c1,SMILES,1D,N,Y
+2744823,37482,GCDBEYOJCZLKMC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744821,37482,""InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H"",InChI,1D,N,Y
+2744824,37501,Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12,SMILES,1D,N,Y
+2744826,37501,JPICKYUTICNNNJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744825,37501,""InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H"",InChI,1D,N,Y
+2744829,37515,OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2744827,37515,RHKKZBWRNHGJEZ-VRPWFDPXSA-N,InChIKey,1D,N,Y
+2744828,37515,""InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1"",InChI,1D,N,Y
+2744832,37523,[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H],SMILES,1D,N,Y
+2744831,37523,RYQWRHUSMUEYST-ILUIUFOYSA-N,InChIKey,1D,N,Y
+2744830,37523,""InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12-,14-13-"",InChI,1D,N,Y
+2744834,37551,IHYXTIZGRRSCNF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744835,37551,""InChI=1S/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3"",InChI,1D,N,Y
+2744833,37551,COCC(=O)CO,SMILES,1D,N,Y
+2744837,37568,NHVNXKFIZYSCEB-XLPZGREQSA-J,InChIKey,1D,N,Y
+2744836,37568,Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2744838,37568,""InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2744839,37583,""InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3"",InChI,1D,N,Y
+2744841,37583,[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O,SMILES,1D,N,Y
+2744840,37583,RYFMWSXOAZQYPI-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2744842,37585,""InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1"",InChI,1D,N,Y
+2744843,37585,AJPJDKMHJJGVTQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744844,37585,[Na+].OP(O)([O-])=O,SMILES,1D,N,Y
+2744846,37601,InChI=1S/C3H4/c1-3-2/h1-2H2,InChI,1D,N,Y
+2744845,37601,IYABWNGZIDDRAK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744847,37601,C=C=C,SMILES,1D,N,Y
+2744849,37610,C1CC=CC=C1,SMILES,1D,N,Y
+2744848,37610,""InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2"",InChI,1D,N,Y
+2743258,27886,LQEBEXMHBLQMDB-IDFCXPBDSA-N,InChIKey,1D,N,Y
+2743256,27886,C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2743257,27886,""InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1"",InChI,1D,N,Y
+2743260,27897,NC(Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2743261,27897,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)"",InChI,1D,N,Y
+2743259,27897,QIVBCDIJIAJPQS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743262,27939,OC(=O)CCCCCCCCCCCCC1CCC=C1,SMILES,1D,N,Y
+2743264,27939,XMVQWNRDPAAMJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743263,27939,""InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)"",InChI,1D,N,Y
+2743267,27947,HNDVDQJCIGZPNO-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2743266,27947,N[C@H](Cc1c[nH]cn1)C(O)=O,SMILES,1D,N,Y
+2743265,27947,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1"",InChI,1D,N,Y
+2743269,27951,MZJFVXDTNBHTKZ-UWTATZPHSA-N,InChIKey,1D,N,Y
+2743270,27951,O[C@H](COP(O)(O)=O)C(=O)C(O)=O,SMILES,1D,N,Y
+2743268,27951,""InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1"",InChI,1D,N,Y
+2743273,27959,UAMZETBJZRERCQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743272,27959,""InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3"",InChI,1D,N,Y
+2743271,27959,CC(N)C#N,SMILES,1D,N,Y
+2743276,27990,CCOc1cccc(c1)C(O)=O,SMILES,1D,N,Y
+2743904,30741,[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2743903,30741,DEFVIWRASFVYLL-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743902,30741,""InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4"",InChI,1D,N,Y
+2743905,30747,""InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)"",InChI,1D,N,Y
+2743907,30747,XRHGYUZYPHTUJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743906,30747,OC(=O)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2743910,30788,Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C,SMILES,1D,N,Y
+2743908,30788,KKQJCLIXDLBMNI-UYBVJOGSSA-N,InChIKey,1D,N,Y
+2743909,30788,""InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1"",InChI,1D,N,Y
+2744442,35216,""InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1"",InChI,1D,N,Y
+2744446,35242,""InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2744445,35242,CGPHZDRCVSLMCF-RDKQLNKOSA-N,InChIKey,1D,N,Y
+2744444,35242,Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2744449,35252,""InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1"",InChI,1D,N,Y
+2744448,35252,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2744447,35252,YSYKRGRSMLTJNL-CZRCVJRHSA-N,InChIKey,1D,N,Y
+2744451,35255,[H]C(Cl)(Cl)Cl,SMILES,1D,N,Y
+2744450,35255,InChI=1S/CHCl3/c2-1(3)4/h1H,InChI,1D,N,Y
+2744452,35255,HEDRZPFGACZZDS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744455,35260,IANQTJSKSUMEQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744454,35260,InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,InChI,1D,N,Y
+2744453,35260,c1cc2ccccc2o1,SMILES,1D,N,Y
+2744456,35336,""InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+"",InChI,1D,N,Y
+2744458,35336,C\C(CO)=C/CC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CO,SMILES,1D,N,Y
+2744457,35336,JEVVKJMRZMXFBT-CCHFXWJWSA-N,InChIKey,1D,N,Y
+2744459,35357,[*]C(=O)N(C([*])=O)C([*])=O,SMILES,1D,N,Y
+2744460,35366,OC([*])=O,SMILES,1D,N,Y
+2744463,35370,NCLLSOCDVMFDSK-FQXYYZOXSA-N,InChIKey,1D,N,Y
+2744462,35370,""InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2744461,35370,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)[C@H](O)C[C@@H](O)C2,SMILES,1D,N,Y
+2744465,35374,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1"",InChI,1D,N,Y
+2744464,35374,HXXFSFRBOHSIMQ-QTVWNMPRSA-N,InChIKey,1D,N,Y
+2744466,35374,OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2744468,35391,[NH3+]C(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2744467,35391,CKLJMWTZIZZHCS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744469,35391,""InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1"",InChI,1D,N,Y
+2744472,35404,[O-][Cr]([O-])(=O)=O,SMILES,1D,N,Y
+2744470,35404,ZCDOYSPFYFSLEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744471,35404,InChI=1S/Cr.4O/q;;;2*-1,InChI,1D,N,Y
+2744475,35425,OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2744474,35425,YXJDFQJKERBOBM-SOOFDHNKSA-N,InChIKey,1D,N,Y
+2744473,35425,""InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1"",InChI,1D,N,Y
+2744477,35464,""InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-"",InChI,1D,N,Y
+2744476,35464,CCCC\C=C/CCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2744478,35464,JGMYDQCXGIMHLL-WAYWQWQTSA-N,InChIKey,1D,N,Y
+2744480,35540,""InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17+,18-,19+,20+,21-,23-,24+/m0/s1"",InChI,1D,N,Y
+2744481,35540,PXOHOSHERMSUCD-SIEHIEJTSA-N,InChIKey,1D,N,Y
+2744479,35540,[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2744483,35541,[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2744484,35541,AQARKTASOBROAE-FEUTXHOWSA-N,InChIKey,1D,N,Y
+2744482,35541,""InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1"",InChI,1D,N,Y
+2744485,35549,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2744487,35549,""InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)"",InChI,1D,N,Y
+2744486,35549,SNGREZUHAYWORS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744490,35595,InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H,InChI,1D,N,Y
+2744489,35595,c1cnoc1,SMILES,1D,N,Y
+2744488,35595,CTAPFRYPJLPFDF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744493,35636,""InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14-,18-/m0/s1"",InChI,1D,N,Y
+2744491,35636,[H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2,SMILES,1D,N,Y
+2744492,35636,YZHQOLWNBFSHQZ-NUXNZHGMSA-N,InChIKey,1D,N,Y
+2744496,35637,""InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14?,18-/m0/s1"",InChI,1D,N,Y
+2744494,35637,[H][C@@]12CCC(O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2,SMILES,1D,N,Y
+2744495,35637,YZHQOLWNBFSHQZ-YALINYFNSA-N,InChIKey,1D,N,Y
+2744497,35657,InChI=1S/K.N.3O.Os/q+1;;;;-1;,InChI,1D,N,Y
+2744499,35657,GHMHNAKIJDYPIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744899,37918,Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1,SMILES,1D,N,Y
+2744898,37918,MHMNJMPURVTYEJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744900,37918,""InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H"",InChI,1D,N,Y
+2743277,27996,YHXHKYRQLYQUIH-SSDOTTSWSA-M,InChIKey,1D,N,Y
+2743279,27996,O[C@@H](C([O-])=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2743282,28009,""InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2743274,27990,DTFQMPQJMDEWKJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743281,28009,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2743280,28009,OVRNDRQMDRJTHS-FMDGEEDCSA-N,InChIKey,1D,N,Y
+2743285,28016,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O,SMILES,1D,N,Y
+2743284,28016,""InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1"",InChI,1D,N,Y
+2743283,28016,MPHURJQUHZHALJ-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2743286,28032,""InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3"",InChI,1D,N,Y
+2743275,27990,""InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2743287,28032,TXFPEBPIARQUIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743278,27996,""InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1"",InChI,1D,N,Y
+2743288,28032,CC(=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2743291,28047,APYVEUGLZHAHDJ-TVRYRFOISA-N,InChIKey,1D,N,Y
+2743289,28047,""InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2743290,28047,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2743293,28051,[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1,SMILES,1D,N,Y
+2743292,28051,""InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1"",InChI,1D,N,Y
+2743294,28051,FVECELJHCSPHKY-YFUMOZOISA-N,InChIKey,1D,N,Y
+2743297,28054,""InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3"",InChI,1D,N,Y
+2743295,28054,Cc1ccccc1O,SMILES,1D,N,Y
+2743296,28054,QWVGKYWNOKOFNN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743298,28070,HQIDPEYTETUCNF-XVFCMESISA-N,InChIKey,1D,N,Y
+2743299,28070,OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2743300,28070,""InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2743301,28073,[Cr],SMILES,1D,N,Y
+2743302,28073,InChI=1S/Cr,InChI,1D,N,Y
+2743303,28073,VYZAMTAEIAYCRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743304,28085,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2743305,28085,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1"",InChI,1D,N,Y
+2743306,28085,GUBGYTABKSRVRQ-PZPXDAEZSA-N,InChIKey,1D,N,Y
+2743308,28089,C=1C=C(C[C@@H](C(=O)O)NO)C=CC1O,SMILES,1D,N,Y
+2743307,28089,""InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1"",InChI,1D,N,Y
+2743309,28089,CNIUEVQJABPUIJ-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2743310,28093,CC1(C)C2CCC1(C)C(O)C2,SMILES,1D,N,Y
+2743311,28093,""InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3"",InChI,1D,N,Y
+2743312,28093,DTGKSKDOIYIVQL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743313,28096,""InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2743314,28096,CNSJRYUMVMWNMC-RITPCOANSA-N,InChIKey,1D,N,Y
+2743315,28096,CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2743316,28110,""InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1"",InChI,1D,N,Y
+2743318,28110,CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O,SMILES,1D,N,Y
+2743317,28110,NELQYZRSPDCGRQ-XZBKPIIZSA-N,InChIKey,1D,N,Y
+2743321,28112,[Ni],SMILES,1D,N,Y
+2743319,28112,PXHVJJICTQNCMI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743320,28112,InChI=1S/Ni,InChI,1D,N,Y
+2743323,28140,""InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2743322,28140,PNNNRSAQSRJVSB-JGWLITMVSA-N,InChIKey,1D,N,Y
+2743324,28140,[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O,SMILES,1D,N,Y
+2743326,28158,KFGOFTHODYBSGM-ZUNNJUQCSA-N,InChIKey,1D,N,Y
+2743325,28158,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O,SMILES,1D,N,Y
+2743327,28158,""InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1"",InChI,1D,N,Y
+2743330,28179,KXDAEFPNCMNJSK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743329,28179,NC(=O)c1ccccc1,SMILES,1D,N,Y
+2743328,28179,""InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)"",InChI,1D,N,Y
+2743333,28194,C(C/C=C\CCCCCCCCCCC)CCC(=O)O,SMILES,1D,N,Y
+2743332,28194,CNVZJPUDSLNTQU-SEYXRHQNSA-N,InChIKey,1D,N,Y
+2743331,28194,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-"",InChI,1D,N,Y
+2743335,28202,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccccc1,SMILES,1D,N,Y
+2743334,28202,DVSQFPLMOLPRDU-ONDZYRKQSA-N,InChIKey,1D,N,Y
+2743911,30815,""InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1"",InChI,1D,N,Y
+2743915,30824,CCCCCCCCCCCCCCCCC=C,SMILES,1D,N,Y
+2743914,30824,CCCMONHAUSKTEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743916,30824,""InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3"",InChI,1D,N,Y
+2743918,30841,HHDDCCUIIUWNGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743917,30841,""InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)"",InChI,1D,N,Y
+2743919,30841,OCC(=O)C(O)=O,SMILES,1D,N,Y
+2743922,30858,TULWUZJYDBGXMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743920,30858,c1cc[te]c1,SMILES,1D,N,Y
+2743921,30858,InChI=1S/C4H4Te/c1-2-4-5-3-1/h1-4H,InChI,1D,N,Y
+2743924,30860,ZIYVHBGGAOATLY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743925,30860,""InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)"",InChI,1D,N,Y
+2743923,30860,CC(C(O)=O)C(O)=O,SMILES,1D,N,Y
+2743928,30861,ZIYVHBGGAOATLY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743927,30861,""InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1"",InChI,1D,N,Y
+2743926,30861,CC(C(O)=O)C([O-])=O,SMILES,1D,N,Y
+2743930,30865,UFIVEPVSAGBUSI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743929,30865,""InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)"",InChI,1D,N,Y
+2743931,30865,OC(=O)C1CC(=O)NC(=O)N1,SMILES,1D,N,Y
+2743933,30875,QHLBZSTXMLUZKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743932,30875,""InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-5(2-4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2743934,30875,OC(=O)C(=O)Nc1ccc(cc1)C(O)=O,SMILES,1D,N,Y
+2743913,30815,UMYJVVZWBKIXQQ-QALSDZMNSA-N,InChIKey,1D,N,Y
+2743936,30904,OEJZZCGRGVFWHK-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2743937,30904,OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2743935,30904,""InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3"",InChI,1D,N,Y
+2743912,30815,[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O,SMILES,1D,N,Y
+2743939,30906,C[C@@H]1CC(=O)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2743940,30906,""InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15?/m1/s1"",InChI,1D,N,Y
+2743938,30906,RZMOCWAVIGQAOB-UHHCRNSHSA-N,InChIKey,1D,N,Y
+2743941,30907,OC(=O)CC(=O)CC(=O)\C=C\C(O)=O,SMILES,1D,N,Y
+2743943,30907,""InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+"",InChI,1D,N,Y
+2743942,30907,GACSIVHAIFQKTC-OWOJBTEDSA-N,InChIKey,1D,N,Y
+2743945,30915,OC(=O)CCC(=O)C(O)=O,SMILES,1D,N,Y
+2743944,30915,KPGXRSRHYNQIFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743946,30915,""InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2743948,30921,[O-]C(=O)CCCC([O-])=O,SMILES,1D,N,Y
+2743947,30921,JFCQEDHGNNZCLN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743949,30921,""InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2"",InChI,1D,N,Y
+2743952,30943,[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O,SMILES,1D,N,Y
+2743950,30943,GNTQICZXQYZQNE-SRQIZXRXSA-N,InChIKey,1D,N,Y
+2743951,30943,""InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2743953,30949,RVJALCULRQKDPX-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2743954,30949,F[Fe--](F)(F)F,SMILES,1D,N,Y
+2743955,30949,InChI=1S/4FH.Fe/h4*1H;/q;;;;+2/p-4,InChI,1D,N,Y
+2743958,30957,C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2743956,30957,RNIXKIRFSWLVQV-LDQQUJRXSA-N,InChIKey,1D,N,Y
+2743957,30957,""InChI=1S/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1"",InChI,1D,N,Y
+2743960,30965,InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2,InChI,1D,N,Y
+2743959,30965,AHHWIHXENZJRFG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743961,30965,C1COC1,SMILES,1D,N,Y
+2743962,30971,C1C=N1,SMILES,1D,N,Y
+2743964,30971,""InChI=1S/C2H3N/c1-2-3-1/h1H,2H2"",InChI,1D,N,Y
+2743963,30971,NTJMGOWFGQXUDY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743965,30977,VOVUARRWDCVURC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743967,30977,InChI=1S/C2H4S/c1-2-3-1/h1-2H2,InChI,1D,N,Y
+2743966,30977,C1CS1,SMILES,1D,N,Y
+2743970,30993,[O-][Fe]([O-])([O-])=O,SMILES,1D,N,Y
+2743968,30993,InChI=1S/Fe.4O/q;;3*-1,InChI,1D,N,Y
+2743969,30993,RZOPKHVTKRHINU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743971,31004,VHOCUJPBKOZGJD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743972,31004,""InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1"",InChI,1D,N,Y
+2743973,31004,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2743975,31011,CCCCC([O-])=O,SMILES,1D,N,Y
+2743976,31011,NQPDZGIKBAWPEJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743974,31011,""InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1"",InChI,1D,N,Y
+2743979,31082,WCJYZUFKKTYNLB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743977,31082,[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O,SMILES,1D,N,Y
+2743978,31082,""InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2743981,31108,ASVKKRLMJCWVQF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743980,31108,NCCC=C,SMILES,1D,N,Y
+2743982,31108,""InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2"",InChI,1D,N,Y
+2744498,35657,[K+].[O-][Os](=O)(=O)#N,SMILES,1D,N,Y
+2744502,35663,CC1CCC2C(C1)C2(C)C,SMILES,1D,N,Y
+2744501,35663,BWRHOYDPVJPXMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744500,35663,""InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3"",InChI,1D,N,Y
+2744505,35671,""InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1"",InChI,1D,N,Y
+2744504,35671,[H][C@@](\N=C1CC(O)(CO)CC(NCC(O)=O)=C\1OC)([C@H](C)O)C(O)=O,SMILES,1D,N,Y
+2744503,35671,VIZAVBQHHMQOQF-KKUJBODISA-N,InChIKey,1D,N,Y
+2744508,35673,""InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1"",InChI,1D,N,Y
+2744507,35673,[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C,SMILES,1D,N,Y
+2744506,35673,STIVVCHBLMGYSL-ZYNAIFEFSA-N,InChIKey,1D,N,Y
+2744509,35690,[O-]C(=O)C1(CCC1)C([O-])=O,SMILES,1D,N,Y
+2744511,35690,""InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2744510,35690,CCQPAEQGAVNNIA-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2744514,35702,CCOCC,SMILES,1D,N,Y
+2744512,35702,""InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3"",InChI,1D,N,Y
+2744513,35702,RTZKZFJDLAIYFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744517,35710,CC1CCC2CC1C2(C)C,SMILES,1D,N,Y
+2744515,35710,XOKSLPVRUOBDEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744516,35710,""InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3"",InChI,1D,N,Y
+2744520,35783,BEWYHVAWEKZDPP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744519,35783,CC1(C)C2CCC1(C)CC2,SMILES,1D,N,Y
+2744518,35783,""InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3"",InChI,1D,N,Y
+2744524,35830,InChI=1S/As2/c1-2,InChI,1D,N,Y
+2744526,35830,FFCZHQLUEDCQKI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744525,35830,[As]#[As],SMILES,1D,N,Y
+2744528,35834,[As]12[As]3[As]1[As]23,SMILES,1D,N,Y
+2744527,35834,InChI=1S/As4/c1-2-3(1)4(1)2,InChI,1D,N,Y
+2744529,35834,UYVQXFOBKTWZCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744532,35861,c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34,SMILES,1D,N,Y
+2744530,35861,JNTHRSHGARDABO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744531,35861,InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H,InChI,1D,N,Y
+2744534,35887,SAWKFRBJGLMMES-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744533,35887,CP,SMILES,1D,N,Y
+2744535,35887,""InChI=1S/CH5P/c1-2/h2H2,1H3"",InChI,1D,N,Y
+2744536,35889,""InChI=1S/C2H7P/c1-2-3/h2-3H2,1H3"",InChI,1D,N,Y
+2744537,35889,JLHMVTORNNQCRM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744538,35889,CCP,SMILES,1D,N,Y
+2744541,35907,OC(=O)CCCC([O-])=O,SMILES,1D,N,Y
+2744540,35907,JFCQEDHGNNZCLN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744539,35907,""InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1"",InChI,1D,N,Y
+2744544,35920,[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3,SMILES,1D,N,Y
+2744543,35920,DXOFVPWKAMNEHO-XZWHSSHBSA-N,InChIKey,1D,N,Y
+2744542,35920,""InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-29-28-20-27(12-9-23(28)13-15-33-29)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1"",InChI,1D,N,Y
+2744546,35924,OO[*],SMILES,1D,N,Y
+2744549,35961,BWDHKWDASNPZLC-GQCTYLIASA-N,InChIKey,1D,N,Y
+2744547,35961,""InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+"",InChI,1D,N,Y
+2744548,35961,[H]\C(C(C)C)=N/OC,SMILES,1D,N,Y
+2744550,35964,[H]C(C=C)=CC(O)=O,SMILES,1D,N,Y
+2744552,35964,SDVVLIIVFBKBMG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744551,35964,""InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)"",InChI,1D,N,Y
+2744554,35985,CLDFUWPQRCVRHQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744555,35985,C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O,SMILES,1D,N,Y
+2744737,36932,InChI=1S/O/i1-1,InChI,1D,N,Y
+2744739,36932,[15O],SMILES,1D,N,Y
+2744738,36932,QVGXLLKOCUKJST-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2744740,36958,OC(O)=S,SMILES,1D,N,Y
+2744742,36958,""InChI=1S/CH2O2S/c2-1(3)4/h(H2,2,3,4)"",InChI,1D,N,Y
+2744741,36958,WRWHFVRDUAQRIQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744744,37035,""InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2744743,37035,HPMGFDVTYHWBAG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744745,37035,CCCC(O)CC(O)=O,SMILES,1D,N,Y
+2744746,37049,""InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2744747,37049,CCC[C@H](O)CC(O)=O,SMILES,1D,N,Y
+2744748,37049,HPMGFDVTYHWBAG-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2744750,37052,""InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1"",InChI,1D,N,Y
+2744749,37052,VEXDRERIMPLZLU-IMJSIDKUSA-N,InChIKey,1D,N,Y
+2744751,37052,C[C@H](O)[C@H](C)C(O)=O,SMILES,1D,N,Y
+2744753,37081,""InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2744752,37081,NC(CC(=O)O)C,SMILES,1D,N,Y
+2744754,37081,OQEBBZSWEGYTPG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744757,37084,""InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)"",InChI,1D,N,Y
+2744756,37084,AXFYFNCPONWUHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744755,37084,CC(C)(O)CC(O)=O,SMILES,1D,N,Y
+2744759,37090,Oc1cccc2cc3ccccc3cc12,SMILES,1D,N,Y
+2744758,37090,""InChI=1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H"",InChI,1D,N,Y
+2744760,37090,MUVQKFGNPGZBII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744761,37094,""InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1"",InChI,1D,N,Y
+2744763,37094,ALTXUIJFJAHUPS-KGLIPLIRSA-N,InChIKey,1D,N,Y
+2744762,37094,O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12,SMILES,1D,N,Y
+2744764,37098,CCCCCC(O)CC(O)=O,SMILES,1D,N,Y
+2744765,37098,""InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2743336,28202,""InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2743339,28203,""InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1"",InChI,1D,N,Y
+2743337,28203,CC(=O)N[C@H](Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2743338,28203,CBQJSKKFNMDLON-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2743340,28225,""InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1"",InChI,1D,N,Y
+2743341,28225,CC(C)C[C@@H](N)C(O)=O,SMILES,1D,N,Y
+2743342,28225,ROHFNLRQFUQHCH-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2743344,28243,CNNRPFQICPFDPO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743345,28243,""InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3"",InChI,1D,N,Y
+2743343,28243,CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,SMILES,1D,N,Y
+2743346,28250,CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2743347,28262,IAZDPXIOMUYVGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743348,28262,CS(C)=O,SMILES,1D,N,Y
+2743349,28262,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,InChI,1D,N,Y
+2743350,28265,[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@@H]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC(O)=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC(O)=O)CC(O)=O)=O)CC(O)=O)CCC(O)=O,SMILES,1D,N,Y
+2743352,28265,XLFIRMYGVLUNOY-SXMZNAGASA-M,InChIKey,1D,N,Y
+2743984,31204,N(CC([O-])=O)C(C=1C=CC(=CC1)N)=O.[Na+],SMILES,1D,N,Y
+2743985,31204,UNZMYCAEMNVPHX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2743983,31204,""InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1"",InChI,1D,N,Y
+2743987,31209,[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2743988,31209,RXDALBZNGVATNY-CWLIKTDRSA-N,InChIKey,1D,N,Y
+2744553,35985,""InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3"",InChI,1D,N,Y
+2744558,36007,InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+,InChI,1D,N,Y
+2744556,36007,PJANXHGTPQOBST-VAWYXSNFSA-N,InChIKey,1D,N,Y
+2744557,36007,c1ccc(cc1)\C=C\c1ccccc1,SMILES,1D,N,Y
+2744561,36013,Oc1ccc(cc1)\C=C/c1ccc(O)cc1,SMILES,1D,N,Y
+2744560,36013,""InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1-"",InChI,1D,N,Y
+2744559,36013,XLAIWHIOIFKLEO-UPHRSURJSA-N,InChIKey,1D,N,Y
+2744562,36026,ClC(Cl)C(Cl)Cl,SMILES,1D,N,Y
+2744564,36026,QPFMBZIOSGYJDE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744563,36026,InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,InChI,1D,N,Y
+2744567,36062,""InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)"",InChI,1D,N,Y
+2744565,36062,C(=O)(C1=CC(=C(C=C1)O)O)O,SMILES,1D,N,Y
+2744566,36062,YQUVCSBJEUQKSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744570,36099,PFEQKJXHQOTTKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744568,36099,""InChI=1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2"",InChI,1D,N,Y
+2744569,36099,C1CC(c2ccccc2)c2ccccc2O1,SMILES,1D,N,Y
+2744572,36102,""InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1"",InChI,1D,N,Y
+2744573,36102,QOLIPNRNLBQTAU-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2744571,36102,C1Cc2ccccc2O[C@H]1c1ccccc1,SMILES,1D,N,Y
+2744575,36103,""InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m0/s1"",InChI,1D,N,Y
+2744576,36103,C1Cc2ccccc2O[C@@H]1c1ccccc1,SMILES,1D,N,Y
+2744574,36103,QOLIPNRNLBQTAU-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2744577,36114,InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1,InChI,1D,N,Y
+2744578,36114,JPBGLQJDCUZXEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744579,36114,c1ccc2[o+]cccc2c1,SMILES,1D,N,Y
+2744582,36167,WJJMNDUMQPNECX-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2744580,36167,[O-]C(=O)c1cccc(n1)C([O-])=O,SMILES,1D,N,Y
+2743022,22843,""InChI=1S/C4H9O.Sn.3H/c1-3-4(2)5;;;;/h4-5H,2-3H2,1H3;;;;"",InChI,1D,N,Y
+2743021,22843,[H][Sn]([H])([H])CC(O)CC,SMILES,1D,N,Y
+2743023,22843,ZWLBXVNTGOKRDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743025,22893,WRZHBAUINPFLED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743024,22893,""InChI=1S/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2"",InChI,1D,N,Y
+2743026,22893,OCN(CO)[N+]([O-])=O,SMILES,1D,N,Y
+2743028,22927,InChI=1S/Br,InChI,1D,N,Y
+2743027,22927,[Br],SMILES,1D,N,Y
+2743029,22927,WKBOTKDWSSQWDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743033,23051,VYUIKSFYFRVQLF-YLNAYWRASA-N,InChIKey,1D,N,Y
+2743035,23051,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C,SMILES,1D,N,Y
+2743034,23051,""InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1"",InChI,1D,N,Y
+2743037,23234,[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H],SMILES,1D,N,Y
+2743036,23234,CMMUKUYEPRGBFB-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743351,28265,""InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1"",InChI,1D,N,Y
+2743355,28266,C1C2=CC=CC=C2C2=CC=CC=C12,SMILES,1D,N,Y
+2743353,28266,NIHNNTQXNPWCJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743354,28266,""InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2"",InChI,1D,N,Y
+2743356,28277,IXVMHGVQKLDRKH-KNBKMWSGSA-N,InChIKey,1D,N,Y
+2743358,28277,""InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1"",InChI,1D,N,Y
+2743357,28277,[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C,SMILES,1D,N,Y
+2743361,28283,BXXSHQYDJWZXPB-OKNSCYNVSA-N,InChIKey,1D,N,Y
+2743360,28283,C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C,SMILES,1D,N,Y
+2743359,28283,""InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1"",InChI,1D,N,Y
+2743364,28292,XUFIWSHGXVLULG-JYDJLPLMSA-N,InChIKey,1D,N,Y
+2743363,28292,[H][C@](C)(N)[C@]1([H])CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1,SMILES,1D,N,Y
+2743986,31209,""InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1"",InChI,1D,N,Y
+2743990,31275,AKUJBENLRBOFTD-QZIXMDIESA-N,InChIKey,1D,N,Y
+2743991,31275,""InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1"",InChI,1D,N,Y
+2743989,31275,[H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2743993,31279,[O-]S([O-])(=O)=O.CN\C(NCc1ccccc1)=[NH+]/C.CN\C(NCc1ccccc1)=[NH+]/C,SMILES,1D,N,Y
+2743992,31279,""InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)"",InChI,1D,N,Y
+2743994,31279,YTIJUXVIZLYQTB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743997,31355,OLESAACUTLOWQZ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743995,31355,[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H],SMILES,1D,N,Y
+2743996,31355,""InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2"",InChI,1D,N,Y
+2743999,31363,""InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1"",InChI,1D,N,Y
+2744000,31363,BGGXRVPCJUKHTQ-AHCAJXDVSA-L,InChIKey,1D,N,Y
+2743998,31363,[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S([O-])(=O)=O,SMILES,1D,N,Y
+2744002,31403,DERZBLKQOCDDDZ-JLHYYAGUSA-N,InChIKey,1D,N,Y
+2744001,31403,C1CN(CCN1C\C=C\c1ccccc1)C(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2744003,31403,""InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+"",InChI,1D,N,Y
+2744005,31448,NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl,SMILES,1D,N,Y
+2744006,31448,""InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)"",InChI,1D,N,Y
+2744004,31448,BOCUKUHCLICSIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744007,31455,""InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1"",InChI,1D,N,Y
+2744009,31455,UQAVIASOPREUIT-VQIWEWKSSA-N,InChIKey,1D,N,Y
+2744008,31455,Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2744011,31459,OHXPGWPVLFPUSM-KLRNGDHRSA-N,InChIKey,1D,N,Y
+2744010,31459,""InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2744012,31459,[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2744015,31468,[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,SMILES,1D,N,Y
+2744014,31468,""InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1"",InChI,1D,N,Y
+2744013,31468,OBATZBGFDSVCJD-LALPQLPRSA-N,InChIKey,1D,N,Y
+2744020,31487,TZGKQIBPZOZAKF-PJLVGBPESA-N,InChIKey,1D,N,Y
+2744584,36179,XCFNIJCXPGJZSN-OCDAXXDCSA-L,InChIKey,1D,N,Y
+2744583,36179,""InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59)/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-"",InChI,1D,N,Y
+2744585,36179,[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O,SMILES,1D,N,Y
+2744581,36167,""InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2"",InChI,1D,N,Y
+2744588,36208,JXOHGGNKMLTUBP-HSUXUTPPSA-M,InChIKey,1D,N,Y
+2744586,36208,O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2744587,36208,""InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2744589,36216,""InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1"",InChI,1D,N,Y
+2744591,36216,CCCCCCCC[C@@H](O)CCC(O)=O,SMILES,1D,N,Y
+2744590,36216,UZNDHCZORMBARB-LLVKDONJSA-N,InChIKey,1D,N,Y
+2744592,36219,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2744593,36219,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1"",InChI,1D,N,Y
+2744594,36219,GUBGYTABKSRVRQ-XLOQQCSPSA-N,InChIKey,1D,N,Y
+2744595,36226,OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2744597,36226,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11?,12+/m1/s1"",InChI,1D,N,Y
+2744596,36226,GUBGYTABKSRVRQ-HEJLOQJISA-N,InChIKey,1D,N,Y
+2744600,36242,Oc1ccc(CC(=O)C([O-])=O)cc1,SMILES,1D,N,Y
+2744598,36242,""InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1"",InChI,1D,N,Y
+2744599,36242,KKADPXVIOXHVKN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744602,36266,InChI=1S/2Mo.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2,InChI,1D,N,Y
+2744601,36266,[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H],SMILES,1D,N,Y
+2744603,36266,IKZCNEIJHFHRGH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743038,23234,InChI=1S/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2,InChI,1D,N,Y
+2743041,23310,QMPJUPQCSWMOMB-OLQVQODUSA-N,InChIKey,1D,N,Y
+2743040,23310,""InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+"",InChI,1D,N,Y
+2743362,28292,""InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1"",InChI,1D,N,Y
+2743367,28299,[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2743366,28299,OPJZLUXFQFQYAI-GNPVFZCLSA-N,InChIKey,1D,N,Y
+2743365,28299,""InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1"",InChI,1D,N,Y
+2743368,28307,C\C1=C2\N\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O,SMILES,1D,N,Y
+2743369,28307,""InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1"",InChI,1D,N,Y
+2743370,28307,AILJETHLKULYHE-IHDLTXBCSA-N,InChIKey,1D,N,Y
+2743372,28312,""InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1"",InChI,1D,N,Y
+2743371,28312,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1,SMILES,1D,N,Y
+2743373,28312,YZIYKJHYYHPJIB-UUPCJSQJSA-N,InChIKey,1D,N,Y
+2743375,28314,""InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1"",InChI,1D,N,Y
+2743374,28314,UXCXDWDJBSJZOU-CKPDRDNLSA-N,InChIKey,1D,N,Y
+2743376,28314,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2743377,28319,""InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1"",InChI,1D,N,Y
+2743378,28319,C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2743379,28319,PTVXQARCLQPGIR-DHVFOXMCSA-N,InChIKey,1D,N,Y
+2743382,28340,""InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2743381,28340,CC[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2743380,28340,QWCKQJZIFLGMSD-VKHMYHEASA-M,InChIKey,1D,N,Y
+2743383,28362,""InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3"",InChI,1D,N,Y
+2743384,28362,NZPACTGCRWDXCJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743385,28362,CCCCCCCc1cc(O)c2ccccc2[n+]1[O-],SMILES,1D,N,Y
+2743388,28374,""InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1"",InChI,1D,N,Y
+2743386,28374,[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C,SMILES,1D,N,Y
+2743387,28374,JVKYZPBMZPJNAJ-OQFNDJACSA-N,InChIKey,1D,N,Y
+2743391,28379,""InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1"",InChI,1D,N,Y
+2743389,28379,JVQYSWDUAOAHFM-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2743390,28379,CC[C@@H](C)C(=O)C(O)=O,SMILES,1D,N,Y
+2743392,28416,C=1NC(=C(CC(=O)O)N1)O,SMILES,1D,N,Y
+2743393,28416,""InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2743394,28416,YHUKSLQXRSAEOH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743396,28431,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2,SMILES,1D,N,Y
+2744018,31487,""InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1"",InChI,1D,N,Y
+2744019,31487,CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C,SMILES,1D,N,Y
+2744021,31488,CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O,SMILES,1D,N,Y
+2744023,31526,""InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1"",InChI,1D,N,Y
+2744024,31526,BFFSMCNJSOPUAY-LMOVPXPDSA-N,InChIKey,1D,N,Y
+2744022,31526,Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,SMILES,1D,N,Y
+2744026,31529,""InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1"",InChI,1D,N,Y
+2744025,31529,QIQNNBXHAYSQRY-UYXSQOIJSA-N,InChIKey,1D,N,Y
+2744027,31529,[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C,SMILES,1D,N,Y
+2744033,31568,Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12,SMILES,1D,N,Y
+2744032,31568,VXPCQISYVPFYRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744031,31568,""InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H"",InChI,1D,N,Y
+2744036,31674,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCC)C(=O)CO,SMILES,1D,N,Y
+2744035,31674,""InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1"",InChI,1D,N,Y
+2744034,31674,BMCQMVFGOVHVNG-TUFAYURCSA-N,InChIKey,1D,N,Y
+2744037,31676,XZSVYVIYKBHVMV-FOMYWIRZSA-N,InChIKey,1D,N,Y
+2744039,31676,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC,SMILES,1D,N,Y
+2744604,36269,APHWKGWBFHQXIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744606,36269,InChI=1S/2Mo.7O/q;;;;;;;2*-1,InChI,1D,N,Y
+2744605,36269,[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O,SMILES,1D,N,Y
+2744609,36274,""InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1"",InChI,1D,N,Y
+2744608,36274,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O,SMILES,1D,N,Y
+2744607,36274,GHCZAUBVMUEKKP-GYPHWSFCSA-N,InChIKey,1D,N,Y
+2744611,36283,[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\C=C/CO2)c1,SMILES,1D,N,Y
+2744612,36283,""InChI=1S/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/b8-6-/t20-,21-,24-/m0/s1"",InChI,1D,N,Y
+2744610,36283,MTRZJAQTFNGSJM-BDFAEJNJSA-N,InChIKey,1D,N,Y
+2744615,36286,YUKCLPPRYNXRAF-VTYCOLDWSA-N,InChIKey,1D,N,Y
+2743039,23310,O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl,SMILES,1D,N,Y
+2743044,23345,[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O,SMILES,1D,N,Y
+2743043,23345,BORCAUPXFYNHHW-OKJGWHJPSA-M,InChIKey,1D,N,Y
+2743042,23345,""InChI=1S/C45H66N10O8.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1"",InChI,1D,N,Y
+2743045,23375,JCAIWDXKLCEQEO-RVDMUPIBSA-N,InChIKey,1D,N,Y
+2743047,23375,""InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+"",InChI,1D,N,Y
+2743046,23375,C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2743048,23492,C1CCCC1,SMILES,1D,N,Y
+2743050,23492,RGSFGYAAUTVSQA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743049,23492,InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2,InChI,1D,N,Y
+2743051,23500,""InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)"",InChI,1D,N,Y
+2743052,23500,YMGUBTXCNDTFJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743053,23500,OC(=O)C1CC1,SMILES,1D,N,Y
+2743056,23614,KXGVEGMKQFWNSR-LLQZFEROSA-M,InChIKey,1D,N,Y
+2743055,23614,""InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2743054,23614,[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2,SMILES,1D,N,Y
+2743057,23671,GMKMEZVLHJARHF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2743058,23671,NC(CCCC(N)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2743059,23671,""InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2"",InChI,1D,N,Y
+2743060,23716,OC(=O)C(F)F,SMILES,1D,N,Y
+2743061,23716,""InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)"",InChI,1D,N,Y
+2743062,23716,PBWZKZYHONABLN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743065,23926,CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\C(O)=O,SMILES,1D,N,Y
+2743063,23926,XIVFQYWMMJWUCD-FJBUYRLMSA-N,InChIKey,1D,N,Y
+2743064,23926,""InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1"",InChI,1D,N,Y
+2743067,23995,CCN(N=O)C(N)=O,SMILES,1D,N,Y
+2743066,23995,FUSGACRLAFQQRL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743068,23995,""InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)"",InChI,1D,N,Y
+2743069,24558,HXLUHUHPTTZBCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743070,24558,InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2,InChI,1D,N,Y
+2743071,24558,[O-][N+](=O)N1CN(CN(C1)N=O)N=O,SMILES,1D,N,Y
+2743072,24783,[*]\C([*])=N\[*],SMILES,1D,N,Y
+2743075,24848,OC1C(O)C(O)C(O)C(O)C1O,SMILES,1D,N,Y
+2743074,24848,CDAISMWEOUEBRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743073,24848,InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H,InChI,1D,N,Y
+2743076,24857,ICIWUVCWSCSTAQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743077,24857,[H]OI(=O)=O,SMILES,1D,N,Y
+2743078,24857,""InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)"",InChI,1D,N,Y
+2743080,25017,""InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)"",InChI,1D,N,Y
+2743079,25017,CC(C)CC(N)C(O)=O,SMILES,1D,N,Y
+2743081,25017,ROHFNLRQFUQHCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743084,25038,YPZQHCLBLRWNMJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743083,25038,""InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3"",InChI,1D,N,Y
+2743082,25038,[H]C(=O)C(C)C1CCC(C)(O1)C=C,SMILES,1D,N,Y
+2743085,25094,NCCCCC(N)C(O)=O,SMILES,1D,N,Y
+2743087,25094,KDXKERNSBIXSRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743086,25094,""InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)"",InChI,1D,N,Y
+2743088,25107,FYYHWMGAXLPEAU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743090,25107,InChI=1S/Mg,InChI,1D,N,Y
+2743089,25107,[Mg],SMILES,1D,N,Y
+2743395,28431,""InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1"",InChI,1D,N,Y
+2743398,28443,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1,SMILES,1D,N,Y
+2743400,28443,""InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2743399,28443,WBFPJXYSCWCOLU-TYHXJLICSA-N,InChIKey,1D,N,Y
+2743401,28453,""InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2743397,28431,COVOPPXLDJVUSC-JPYPKGSXSA-N,InChIKey,1D,N,Y
+2743403,28453,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O,SMILES,1D,N,Y
+2743402,28453,RWBRUCCWZPSBFC-RXRZZTMXSA-N,InChIKey,1D,N,Y
+2743404,28468,CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2743405,28468,""InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1"",InChI,1D,N,Y
+2743406,28468,ASWBNKHCZGQVJV-HSZRJFAPSA-O,InChIKey,1D,N,Y
+2743409,28502,JIVZKJJQOZQXQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743407,28502,""InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)"",InChI,1D,N,Y
+2743408,28502,C1CN=C(Cc2ccccc2)N1,SMILES,1D,N,Y
+2743410,28517,USBNIYMZDQVDSO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743411,28517,C1(C2=CC=CC=C2O)=CC=CC(=C1O)O,SMILES,1D,N,Y
+2743412,28517,""InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H"",InChI,1D,N,Y
+2743413,28518,O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2743414,28518,SRBFZHDQGSBBOR-LECHCGJUSA-N,InChIKey,1D,N,Y
+2743415,28518,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1"",InChI,1D,N,Y
+2743417,28534,PAAZPARNPHGIKF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743416,28534,InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,InChI,1D,N,Y
+2743418,28534,BrCCBr,SMILES,1D,N,Y
+2743422,28539,O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2743424,28543,SRBFZHDQGSBBOR-STGXQOJASA-N,InChIKey,1D,N,Y
+2743425,28543,O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2743423,28543,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1"",InChI,1D,N,Y
+2743427,28544,WDJUZGPOPHTGOT-XUDUSOBPSA-N,InChIKey,1D,N,Y
+2743426,28544,""InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1"",InChI,1D,N,Y
+2743428,28544,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,SMILES,1D,N,Y
+2743429,28555,""InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2"",InChI,1D,N,Y
+2743431,28555,CHBOSHOWERDCMH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743430,28555,ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2743433,28562,[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2743432,28562,""InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1"",InChI,1D,N,Y
+2743434,28562,JJFLTPJLELNRAZ-VTINEICCSA-N,InChIKey,1D,N,Y
+2743435,28599,C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O,SMILES,1D,N,Y
+2743438,28632,CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2743437,28632,""InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1"",InChI,1D,N,Y
+2743436,28632,ATVGTMKWKDUCMS-OTOYJEMWSA-N,InChIKey,1D,N,Y
+2743441,28636,FLYBTLROCQBHMR-KFSSTAEESA-N,InChIKey,1D,N,Y
+2743439,28636,""InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+"",InChI,1D,N,Y
+2743440,28636,COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O,SMILES,1D,N,Y
+2743444,28652,CCCC(O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2743443,28652,""InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2743442,28652,KLURIVUFKOVPER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744038,31676,""InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1"",InChI,1D,N,Y
+2744040,31690,YLMAHDNUQAMNNX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744041,31690,""InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)"",InChI,1D,N,Y
+2744042,31690,CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1,SMILES,1D,N,Y
+2744044,31710,NJKDOADNQSYQEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744043,31710,""InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)"",InChI,1D,N,Y
+2744045,31710,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,SMILES,1D,N,Y
+2744048,31725,""InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3"",InChI,1D,N,Y
+2744047,31725,CC(C)CCOC(C)=O,SMILES,1D,N,Y
+2744046,31725,MLFHJEHSLIIPHL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744051,31751,""InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21+,22+/m0/s1"",InChI,1D,N,Y
+2744050,31751,KPVVXTRWIKTJBS-DXBBTUNJSA-N,InChIKey,1D,N,Y
+2744049,31751,CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O,SMILES,1D,N,Y
+2744054,31780,Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2744052,31780,ZWZIQPOLMDPIQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744053,31780,""InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H"",InChI,1D,N,Y
+2744055,31784,""InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1"",InChI,1D,N,Y
+2744056,31784,DMKSVUSAATWOCU-HROMYWEYSA-N,InChIKey,1D,N,Y
+2744057,31784,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl,SMILES,1D,N,Y
+2744059,31838,""InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)"",InChI,1D,N,Y
+2744060,31838,LMINNBXUMGNKMM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744058,31838,CN1c2ccccc2Sc2ccc(CC(O)=O)cc12,SMILES,1D,N,Y
+2744063,31889,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744061,31889,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O,SMILES,1D,N,Y
+2744062,31889,""InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)"",InChI,1D,N,Y
+2744065,31941,ZROHGHOFXNOHSO-BNTLRKBRSA-L,InChIKey,1D,N,Y
+2744066,31941,[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1,SMILES,1D,N,Y
+2744064,31941,""InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1"",InChI,1D,N,Y
+2744069,31968,IFYOHQQBIKDHFT-ASZXTAQUSA-O,InChIKey,1D,N,Y
+2744067,31968,""InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1"",InChI,1D,N,Y
+2744068,31968,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2744071,32023,""InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-"",InChI,1D,N,Y
+2744070,32023,SUWYPNNPLSRNPS-UNTSEYQFSA-N,InChIKey,1D,N,Y
+2744072,32023,CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO,SMILES,1D,N,Y
+2744073,32041,""InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)"",InChI,1D,N,Y
+2744074,32041,KCTFTBCZZUBAKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744075,32041,CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1,SMILES,1D,N,Y
+2744078,32053,BJPJNTKRKALCPP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744076,32053,""InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H"",InChI,1D,N,Y
+2744077,32053,[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C,SMILES,1D,N,Y
+2744081,32110,""InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1"",InChI,1D,N,Y
+2744079,32110,FYQGBXGJFWXIPP-OJROSNHMSA-N,InChIKey,1D,N,Y
+2744080,32110,CCOC(=O)\C=C(C)\C=C\C[C@@H](C)CCCC(C)C,SMILES,1D,N,Y
+2744082,32166,YZMCKZRAOLZXAZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744084,32166,""InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)"",InChI,1D,N,Y
+2744083,32166,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,SMILES,1D,N,Y
+2744085,32197,BXLGPMDGOMEFBX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744086,32197,""InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3"",InChI,1D,N,Y
+2744087,32197,COC(=O)c1c(OC)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C,SMILES,1D,N,Y
+2744089,32198,COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1,SMILES,1D,N,Y
+2744090,32198,CXOLVKMMHKZPPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744088,32198,""InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3"",InChI,1D,N,Y
+2744093,32213,InChI=1S/ClH.Tl/h1H;/q;+1/p-1/i;1-3,InChI,1D,N,Y
+2744091,32213,Cl[201Tl],SMILES,1D,N,Y
+2744092,32213,GBECUEIQVRDUKB-RYDPDVNUSA-M,InChIKey,1D,N,Y
+2744613,36286,""InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1"",InChI,1D,N,Y
+2744614,36286,[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1,SMILES,1D,N,Y
+2744616,36290,FXADMRZICBQPQY-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2744618,36290,[H]O[Te]([O-])([O-])([O-])([O-])O[H],SMILES,1D,N,Y
+2744617,36290,""InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4"",InChI,1D,N,Y
+2743091,25255,""InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3"",InChI,1D,N,Y
+2743092,25255,MBABOKRGFJTBAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743093,25255,COS(C)(=O)=O,SMILES,1D,N,Y
+2743095,25548,[O-]C(=O)CN(CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2743094,25548,MGFYIUFZLHCRTH-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2743096,25548,""InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3"",InChI,1D,N,Y
+2743099,25644,BESWQAXCVAOXFV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743098,25644,""InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3"",InChI,1D,N,Y
+2743100,25644,CCCCCCCCOO,SMILES,1D,N,Y
+2743101,25750,O\N=C(\[*])[*],SMILES,1D,N,Y
+2743102,25863,XVFMGWDSJLBXDZ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2743104,25863,Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O,SMILES,1D,N,Y
+2743103,25863,""InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1"",InChI,1D,N,Y
+2743446,28662,[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2743445,28662,""InChI=1S/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1"",InChI,1D,N,Y
+2743447,28662,DUQMUVMFEODVAE-LMVFSUKVSA-N,InChIKey,1D,N,Y
+2743450,28667,""InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1"",InChI,1D,N,Y
+2743448,28667,CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2743449,28667,KJYIVXDPWBUJBQ-UHHGALCXSA-N,InChIKey,1D,N,Y
+2743452,28681,CDOJPCSDOXYJJF-CBTAGEKQSA-N,InChIKey,1D,N,Y
+2743451,28681,""InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1"",InChI,1D,N,Y
+2743453,28681,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES,1D,N,Y
+2743456,28692,UFNCWFSSEGPJNL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743455,28692,CCC(C)C(=O)SCCC(S)CCCCC(N)=O,SMILES,1D,N,Y
+2743454,28692,""InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)"",InChI,1D,N,Y
+2743457,28714,""InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)"",InChI,1D,N,Y
+2743459,28714,CCCCS(=N)(=O)CCC(N)C(O)=O,SMILES,1D,N,Y
+2743458,28714,KJQFBVYMGADDTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743460,28747,SIOXPEMLGUPBBT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2743462,28747,""InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)"",InChI,1D,N,Y
+2743461,28747,OC(=O)c1ccccn1,SMILES,1D,N,Y
+2743463,28750,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES,1D,N,Y
+2744099,32253,""InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1"",InChI,1D,N,Y
+2744098,32253,DDVNRFNDOPPVQJ-HQJQHLMTSA-N,InChIKey,1D,N,Y
+2744100,32260,""InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1"",InChI,1D,N,Y
+2744101,32260,KVJXBPDAXMEYOA-CXANFOAXSA-N,InChIKey,1D,N,Y
+2744102,32260,[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N,SMILES,1D,N,Y
+2744095,32245,""InChI=1S/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1"",InChI,1D,N,Y
+2744096,32245,ZVWTZIIVXMNVTB-QKSQPQDESA-P,InChIKey,1D,N,Y
+2744094,32245,[H+].[H+].OC(=O)[C@@H]([O-])[C@H]([O-])C(O)=O.CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C,SMILES,1D,N,Y
+2744097,32253,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,SMILES,1D,N,Y
+2744103,32285,N[13C](N)=O,SMILES,1D,N,Y
+2744105,32285,XSQUKJJJFZCRTK-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2744104,32285,""InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1"",InChI,1D,N,Y
+2744108,32370,CCCC\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2744106,32370,YWWVWXASSLXJHU-WAYWQWQTSA-M,InChIKey,1D,N,Y
+2747253,47379,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O,SMILES,1D,N,Y
+2747254,47379,""InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1"",InChI,1D,N,Y
+2747255,47379,KPMMESISHWWXNM-ROUUACIJSA-N,InChIKey,1D,N,Y
+2747257,47417,CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(o2)C(O)=O)c(Cl)c1Cl,SMILES,1D,N,Y
+2747258,47417,""InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1"",InChI,1D,N,Y
+2747256,47417,VNZHOIDQBPFEJU-OAQYLSRUSA-N,InChIKey,1D,N,Y
+2745179,39349,""InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3"",InChI,1D,N,Y
+2745177,39349,Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2745181,39354,MHKBMNACOMRIAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745180,39354,""InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H"",InChI,1D,N,Y
+2745182,39354,Oc1cccc(c1[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2745183,39381,PRLVTUNWOQKEAI-VKAVYKQESA-N,InChIKey,1D,N,Y
+2745185,39381,N1(C=2C=CC=CC2)C(=O)N(\C(\SC1)=N\C(C)(C)C)C(C)C,SMILES,1D,N,Y
+2745184,39381,""InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-"",InChI,1D,N,Y
+2745186,39389,""InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3"",InChI,1D,N,Y
+2745188,39389,CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C,SMILES,1D,N,Y
+2745187,39389,VPRAQYXPZIFIOH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745189,39390,IFERABFGYYJODC-LURJTMIESA-N,InChIKey,1D,N,Y
+2745191,39390,CC(C)(CCO)SC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2745190,39390,""InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1"",InChI,1D,N,Y
+2745193,39394,C[Si](C)(C)c1ccc(O)cc1,SMILES,1D,N,Y
+2745194,39394,ZOMMEPFDNFYOHO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745192,39394,""InChI=1S/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3"",InChI,1D,N,Y
+2745195,39416,NC(=O)NC(=O)c1ccccc1,SMILES,1D,N,Y
+2745196,39416,HRYILSDLIGTCOP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745197,39416,""InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)"",InChI,1D,N,Y
+2745198,39425,InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10,InChI,1D,N,Y
+2745199,39425,MYHOHFDYWMPGJY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745200,39425,Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F,SMILES,1D,N,Y
+2745203,39427,ZJIJAJXFLBMLCK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745202,39427,""InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20"",InChI,1D,N,Y
+2745201,39427,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2745204,39440,""InChI=1S/C35H43N7O2.3ClH/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;;;/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3*1H"",InChI,1D,N,Y
+2745206,39440,MJAPNWJRLLDPAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745205,39440,Cl[H].Cl[H].Cl[H].CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1,SMILES,1D,N,Y
+2745209,39449,[H]C(CCCCCCCC)=C([H])C(O)=O,SMILES,1D,N,Y
+2745208,39449,""InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2745207,39449,IGBBVTAVILYDIO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745212,39451,IGBBVTAVILYDIO-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2745210,39451,CCCCCCCC\C=C/C(O)=O,SMILES,1D,N,Y
+2745211,39451,""InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-"",InChI,1D,N,Y
+2745214,39453,""InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2745215,39453,[H]C(C)=CCCCCCCCC(O)=O,SMILES,1D,N,Y
+2745213,39453,QDRSJFZQMOOSAF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745218,39480,CC=C=C,SMILES,1D,N,Y
+2745216,39480,QNRMTGGDHLBXQZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745217,39480,""InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3"",InChI,1D,N,Y
+2745233,39524,WRZXKWFJEFFURH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745231,39524,""InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2"",InChI,1D,N,Y
+2745232,39524,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2745894,41865,CXMXRPHRNRROMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745895,41865,""InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2745896,41865,OC(=O)CCCCCCCCC(O)=O,SMILES,1D,N,Y
+2745900,41919,ROILTUODAPUWLG-NRFWZUBKSA-N,InChIKey,1D,N,Y
+2745901,41919,C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO,SMILES,1D,N,Y
+2745902,41919,""InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1"",InChI,1D,N,Y
+2745920,42040,FZZQNEVOYIYFPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745918,42040,Oc1ccc2c(O)cccc2c1,SMILES,1D,N,Y
+2745919,42040,""InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H"",InChI,1D,N,Y
+2746602,44817,""InChI=1S/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3"",InChI,1D,N,Y
+2746607,44836,COCCOCCO,SMILES,1D,N,Y
+2746605,44836,SBASXUCJHJRPEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746606,44836,""InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3"",InChI,1D,N,Y
+2746625,44932,CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O,SMILES,1D,N,Y
+2746623,44932,NOSIYYJFMPDDSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746624,44932,""InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3"",InChI,1D,N,Y
+2746649,45068,WYHHVZLGTMCKOR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746648,45068,""InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)"",InChI,1D,N,Y
+2746647,45068,OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2747308,47617,InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2,InChI,1D,N,Y
+2747309,47617,Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl,SMILES,1D,N,Y
+2747307,47617,NMWKWBPNKPGATC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747313,47631,VGMTVMSJTCIQMF-AJIIGFCHSA-N,InChIKey,1D,N,Y
+2747314,47631,[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1,SMILES,1D,N,Y
+2747315,47631,""InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1"",InChI,1D,N,Y
+2745247,39558,""InChI=1S/C69H140O35/c1-71-4-5-73-8-9-75-12-13-77-16-17-79-20-21-81-24-25-83-28-29-85-32-33-87-36-37-89-40-41-91-44-45-93-48-49-95-52-53-97-56-57-99-60-61-101-64-65-103-68-69-104-67-66-102-63-62-100-59-58-98-55-54-96-51-50-94-47-46-92-43-42-90-39-38-88-35-34-86-31-30-84-27-26-82-23-22-80-19-18-78-15-14-76-11-10-74-7-6-72-3-2-70/h70H,2-69H2,1H3"",InChI,1D,N,Y
+2745246,39558,VUYXVWGKCKTUMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745248,39558,COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2745249,39561,RLGQACBPNDBWTB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745250,39561,""InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1"",InChI,1D,N,Y
+2745251,39561,CCCCCCCCCCCCCCCC[N+](C)(C)C,SMILES,1D,N,Y
+2745254,39573,JDSRHVWSAMTSSN-PIHGWCCBSA-N,InChIKey,1D,N,Y
+2745252,39573,C(CCCCCCC/C=C\C=C\[C@@H](CCCCC)OO)(=O)O,SMILES,1D,N,Y
+2745253,39573,""InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m1/s1"",InChI,1D,N,Y
+2745273,39634,YJWJKKXGAPWLGT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745275,39634,""InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)"",InChI,1D,N,Y
+2745274,39634,CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]cc(NC(=O)c3cccnc3)c2c1,SMILES,1D,N,Y
+2745279,39723,ZWPYUXAXLRFWQC-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2745281,39723,""InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2745280,39723,Nc1nc(F)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1,SMILES,1D,N,Y
+2745974,4735,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2745973,4735,KCXVZYZYPLLWCC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745972,4735,""InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)"",InChI,1D,N,Y
+2746662,45171,OC(=O)[C@@H]1CSCN1,SMILES,1D,N,Y
+2746664,45171,DZLNHFMRPBPULJ-VKHMYHEASA-N,InChIKey,1D,N,Y
+2746663,45171,""InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2746683,45240,CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,SMILES,1D,N,Y
+2746685,45240,""InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1"",InChI,1D,N,Y
+2746684,45240,CITHEXJVPOWHKC-UUWRZZSWSA-N,InChIKey,1D,N,Y
+2747349,47777,OC(COC([*])=O)COC([*])=O,SMILES,1D,N,Y
+2747351,47795,""InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1"",InChI,1D,N,Y
+2747350,47795,[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12,SMILES,1D,N,Y
+2747352,47795,GTTVJFCVXYCPHB-JTQLQIEISA-N,InChIKey,1D,N,Y
+2747355,47797,""InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6-,8-,9+,10-,11+/m1/s1"",InChI,1D,N,Y
+2747353,47797,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@@H](C=C)O,SMILES,1D,N,Y
+2747354,47797,MYHSVHWQEVDFQT-AUYZFIFFSA-M,InChIKey,1D,N,Y
+2747358,47820,AOVGFTJYESGAEA-NKLFQLIUSA-N,InChIKey,1D,N,Y
+2747357,47820,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O,SMILES,1D,N,Y
+2747356,47820,""InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1"",InChI,1D,N,Y
+2747359,47824,DLAROWCGUOELFW-MSGYDIBBSA-N,InChIKey,1D,N,Y
+2747360,47824,""InChI=1S/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2747361,47824,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=C,SMILES,1D,N,Y
+2747362,47826,NC(CCCNC(N)=NO)C(O)=O,SMILES,1D,N,Y
+2747364,47826,FQWRAVYMZULPNK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747363,47826,""InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)"",InChI,1D,N,Y
+2747365,47828,MBLYZRMZFUWLOZ-ZTIKAOTBSA-N,InChIKey,1D,N,Y
+2747367,47828,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O,SMILES,1D,N,Y
+2747366,47828,""InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1"",InChI,1D,N,Y
+2747370,47844,InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2,InChI,1D,N,Y
+2747369,47844,CXWGKAYMVASWDQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747368,47844,C1CCSSC1,SMILES,1D,N,Y
+2747372,47851,FIUMNRONOVLYSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747371,47851,""InChI=1S/C4H5P/c1-2-4-5-3-1/h1,3-4H,2H2"",InChI,1D,N,Y
+2747373,47851,C1C=CP=C1,SMILES,1D,N,Y
+2747376,47859,""InChI=1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2"",InChI,1D,N,Y
+2747374,47859,VSWICNJIUPRZIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747375,47859,C1CNC=CC1,SMILES,1D,N,Y
+2747377,47893,[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O,SMILES,1D,N,Y
+2747378,47893,""InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/t10-,12-,13+,14-,15-/m1/s1"",InChI,1D,N,Y
+2747379,47893,LJFYQZQUAULRDF-TVKJYDDYSA-M,InChIKey,1D,N,Y
+2747380,47910,N[C@@H](CS[*])C(O)=O,SMILES,1D,N,Y
+2747382,47933,GUBGYTABKSRVRQ-BCCCUVNOSA-N,InChIKey,1D,N,Y
+2747381,47933,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12?/m1/s1"",InChI,1D,N,Y
+2747383,47933,OC[C@H]1OC(O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2747385,47947,GSXOAOHZAIYLCY-PBXRRBTRSA-N,InChIKey,1D,N,Y
+2747384,47947,OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2747386,47947,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1"",InChI,1D,N,Y
+2747388,47948,""InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6+/m1/s1"",InChI,1D,N,Y
+2747389,47948,OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2747387,47948,PTCIWUZVDIQTOW-SYXVZTBSSA-N,InChIKey,1D,N,Y
+2747391,47955,XAVVMXGLKJSJDU-AHRHCINWSA-N,InChIKey,1D,N,Y
+2747390,47955,""InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-/t19-/m1/s1"",InChI,1D,N,Y
+2745312,39827,JGEMYUOFGVHXKV-OWOJBTEDSA-N,InChIKey,1D,N,Y
+2745313,39827,[H]C(=O)\C=C\C([H])=O,SMILES,1D,N,Y
+2745314,39827,InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+,InChI,1D,N,Y
+2745315,39832,XOBKSJJDNFUZPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745316,39832,""InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3"",InChI,1D,N,Y
+2745317,39832,CCOC,SMILES,1D,N,Y
+2745321,39857,Nc1cc(N)nc(N)n1,SMILES,1D,N,Y
+2745322,39857,JTTIOYHBNXDJOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745323,39857,""InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)"",InChI,1D,N,Y
+2745325,39866,""InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1"",InChI,1D,N,Y
+2745324,39866,N[C@@H](Cc1cc(\N=C\Cc2ccccc2)c(O)cc1O)C(O)=O,SMILES,1D,N,Y
+2745326,39866,BSKROLLIUIDPDT-KUJOXMSCSA-N,InChIKey,1D,N,Y
+2745992,42263,COCCOC,SMILES,1D,N,Y
+2745990,42263,""InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3"",InChI,1D,N,Y
+2745991,42263,XTHFKEDIFFGKHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746010,42319,AWARIMYXKAIIGO-FIIMHDCBSA-N,InChIKey,1D,N,Y
+2746009,42319,""InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1"",InChI,1D,N,Y
+2746008,42319,[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\C(=N/OCC(O)=O)c1cc(O)ccc21,SMILES,1D,N,Y
+2746704,45327,OIRDTQYFTABQOQ-UHTZMRCNSA-N,InChIKey,1D,N,Y
+2746706,45327,""InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1"",InChI,1D,N,Y
+2746705,45327,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2746722,45352,""InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17+,18+,19-,20+,21+,24+,25-/m1/s1"",InChI,1D,N,Y
+2746724,45352,[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O,SMILES,1D,N,Y
+2746723,45352,UVTGFMKBPVLATL-MFKGMXCUSA-N,InChIKey,1D,N,Y
+2746729,45395,ZHKSTKOYQKNDSJ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2746730,45395,""InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1"",InChI,1D,N,Y
+2746728,45395,Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1,SMILES,1D,N,Y
+2747392,47955,CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)[C@H](C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C,SMILES,1D,N,Y
+2747394,47970,ZZHZYDXMAKUKNS-OZRXBMAMSA-N,InChIKey,1D,N,Y
+2747395,47970,C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O,SMILES,1D,N,Y
+2747393,47970,""InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2747396,47979,MNLRQHMNZILYPY-MDMHTWEWSA-M,InChIKey,1D,N,Y
+2747398,47979,""InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11+/m1/s1"",InChI,1D,N,Y
+2747397,47979,C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O,SMILES,1D,N,Y
+2747399,47993,FKJQZUQEYSGYFZ-JTQLQIEISA-N,InChIKey,1D,N,Y
+2747400,47993,""InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1"",InChI,1D,N,Y
+2747401,47993,ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2747403,48005,""InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1"",InChI,1D,N,Y
+2747402,48005,NCCCCNC(=O)CC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2747404,48005,WKGTVHGVLRCTCF-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2747405,48044,""InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1"",InChI,1D,N,Y
+2747406,48044,CNWPIIOQKZNXBB-TVOMGIAASA-N,InChIKey,1D,N,Y
+2747407,48044,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)C(O)=O,SMILES,1D,N,Y
+2747409,48058,FUSUHKVFWTUUBE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747408,48058,CC(=O)C=C,SMILES,1D,N,Y
+2747410,48058,""InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3"",InChI,1D,N,Y
+2747411,48087,KDKYADYSIPSCCQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747413,48087,""InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3"",InChI,1D,N,Y
+2747412,48087,CCC#C,SMILES,1D,N,Y
+2747415,48114,ONOWMDPHGJEBAZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747414,48114,InChI=1S/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,InChI,1D,N,Y
+2747416,48114,[O-][N+](=O)c1cccc(c1[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2747417,48122,O[Si]([O-])([O-])[O-],SMILES,1D,N,Y
+2747418,48122,YXFLGHKCCDDCPJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747419,48122,""InChI=1S/HO4Si/c1-5(2,3)4/h1H/q-3"",InChI,1D,N,Y
+2747422,48211,""InChI=1S/C24H20N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1"",InChI,1D,N,Y
+2747420,48211,MXDLFLPONIABIS-OLKYXYMISA-N,InChIKey,1D,N,Y
+2747421,48211,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)c2c1c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-],SMILES,1D,N,Y
+2747424,48212,""InChI=1S/C24H20N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1"",InChI,1D,N,Y
+2747425,48212,CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)OC(C)=O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O,SMILES,1D,N,Y
+2747423,48212,JIYPIUWXCOFASH-OLKYXYMISA-N,InChIKey,1D,N,Y
+2747428,48263,AYTAKQFHWFYBMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747426,48263,O=[Cr]=O,SMILES,1D,N,Y
+2747427,48263,InChI=1S/Cr.2O,InChI,1D,N,Y
+2747431,48267,[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C=C2)N,SMILES,1D,N,Y
+2747429,48267,""InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1"",InChI,1D,N,Y
+2747430,48267,HDZZVAMISRMYHH-KCGFPETGSA-N,InChIKey,1D,N,Y
+2747433,48302,PPJKLKNFAIAUMU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747434,48302,CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34,SMILES,1D,N,Y
+2747432,48302,""InChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3"",InChI,1D,N,Y
+2747436,48305,PAWSVPVNIXFKOS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747437,48305,""InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2747435,48305,[H]C(C)=C(N)C(O)=O,SMILES,1D,N,Y
+2747438,48316,OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2747439,48316,UNXRWKVEANCORM-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2747440,48316,""InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4"",InChI,1D,N,Y
+2747443,48351,CN1CCc2ccccc2[C@H]1Cc1ccccc1,SMILES,1D,N,Y
+2747441,48351,""InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1"",InChI,1D,N,Y
+2747442,48351,VKRKVLLLTIHDEF-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2747446,48370,""InChI=1S/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3"",InChI,1D,N,Y
+2747444,48370,NAIHRQMSYNTWEI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747445,48370,CCCCC12OCC(C)(C)CN1CC(C)(C)CO2,SMILES,1D,N,Y
+2747449,48380,CCOc1cc(cc(c1O)[N+]([O-])=O)\C=C(/C#N)C(=O)N(CC)CC,SMILES,1D,N,Y
+2747447,48380,""InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+"",InChI,1D,N,Y
+2747448,48380,FGJZUPPLPIHQSE-KPKJPENVSA-N,InChIKey,1D,N,Y
+2747452,48385,[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2747451,48385,""InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3"",InChI,1D,N,Y
+2747450,48385,ZEHYRTJBFMZHCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747453,48388,C1C=c2c3ccccc3c3ccccc3c2=C1,SMILES,1D,N,Y
+2747454,48388,BZFTXMNGGSHPNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745336,39934,""InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1"",InChI,1D,N,Y
+2745337,39934,LVNGJLRDBYCPGB-LDLOPFEMSA-N,InChIKey,1D,N,Y
+2745338,39934,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2745349,39959,""InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1"",InChI,1D,N,Y
+2745350,39959,CNKRZILQBKJWDS-WMFXKJRFSA-N,InChIKey,1D,N,Y
+2745348,39959,[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F,SMILES,1D,N,Y
+2746050,42491,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,InChI,1D,N,Y
+2746051,42491,O=c1cc(oc2ccccc12)-c1ccccc1,SMILES,1D,N,Y
+2746052,42491,VHBFFQKBGNRLFZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746737,45412,LPSXGZAUAOMRNU-FZKQIMNGSA-N,InChIKey,1D,N,Y
+2746738,45412,""InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1"",InChI,1D,N,Y
+2746739,45412,C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1,SMILES,1D,N,Y
+2746757,45506,HMFHBZSHGGEWLO-AIHAYLRMSA-N,InChIKey,1D,N,Y
+2746756,45506,OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2746755,45506,""InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1"",InChI,1D,N,Y
+2746761,45525,WLAMNBDJUVNPJU-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2746762,45525,CC[C@@H](C)C(O)=O,SMILES,1D,N,Y
+2746763,45525,""InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1"",InChI,1D,N,Y
+2747747,49474,InChI=1S/Ar,InChI,1D,N,Y
+2747746,49474,[Ar],SMILES,1D,N,Y
+2747748,49474,XKRFYHLGVUSROY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747758,49536,""InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1"",InChI,1D,N,Y
+2747760,49536,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2747759,49536,FTNIPWXXIGNQQF-FFFJRYSISA-N,InChIKey,1D,N,Y
+2747762,49549,CETUIFTXYGHITB-GBXIJSLDSA-N,InChIKey,1D,N,Y
+2747761,49549,N[C@@H]([C@H](O)CCl)C(O)=O,SMILES,1D,N,Y
+2747763,49549,""InChI=1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1"",InChI,1D,N,Y
+2747766,49552,InChI=1S/Cu/q+1,InChI,1D,N,Y
+2747764,49552,VMQMZMRVKUZKQL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747765,49552,[Cu+],SMILES,1D,N,Y
+2747777,49566,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O,SMILES,1D,N,Y
+2747778,49566,LQOLIRLGBULYKD-JKIFEVAISA-N,InChIKey,1D,N,Y
+2747776,49566,""InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1"",InChI,1D,N,Y
+2745409,40139,""InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1"",InChI,1D,N,Y
+2745410,40139,N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2745408,40139,XZFMJVJDSYRWDQ-AWFVSMACSA-N,InChIKey,1D,N,Y
+2746065,42539,CCCCCCCCCCC[C@@H](O)CC(O)=O,SMILES,1D,N,Y
+2746067,42539,""InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1"",InChI,1D,N,Y
+2746066,42539,ATRNZOYKSNPPBF-CYBMUJFWSA-N,InChIKey,1D,N,Y
+2746071,42564,""InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2746072,42564,SHZGCJCMOBCMKK-PHYPRBDBSA-N,InChIKey,1D,N,Y
+2746073,42564,C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2746086,42600,C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2746088,42600,""InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1"",InChI,1D,N,Y
+2746087,42600,SKCKOFZKJLZSFA-KCDKBNATSA-N,InChIKey,1D,N,Y
+2746092,42646,""InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H"",InChI,1D,N,Y
+2746093,42646,Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1,SMILES,1D,N,Y
+2746094,42646,RROPNRTUMVVUED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746100,42654,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c1[nH]cnc2=O,SMILES,1D,N,Y
+2746098,42654,""InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1"",InChI,1D,N,Y
+2746099,42654,MTCJZZBQNCXKAP-KSYZLYKTSA-N,InChIKey,1D,N,Y
+2746106,42660,""InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1"",InChI,1D,N,Y
+2746104,42660,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2746105,42660,MVMSCBBUIHUTGJ-JGQUBWHWSA-N,InChIKey,1D,N,Y
+2746777,45564,""InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)"",InChI,1D,N,Y
+2746776,45564,OCCCCC(O)=O,SMILES,1D,N,Y
+2746778,45564,PHOJOSOUIAQEDH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746791,45630,JOOXCMJARBKPKM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746792,45630,CC(=O)CCC(O)=O,SMILES,1D,N,Y
+2746793,45630,""InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)"",InChI,1D,N,Y
+2746794,45652,""InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2"",InChI,1D,N,Y
+2746795,45652,AXOIZCJOOAYSMI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746796,45652,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2746799,45661,""InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5+,6-,7+/m1/s1"",InChI,1D,N,Y
+2746797,45661,C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O,SMILES,1D,N,Y
+2746798,45661,ODVCESWVBOFPFP-UCROKIRRSA-N,InChIKey,1D,N,Y
+2746813,45713,LUKBXSAWLPMMSZ-OWOJBTEDSA-N,InChIKey,1D,N,Y
+2746812,45713,""InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+"",InChI,1D,N,Y
+2746814,45713,Oc1ccc(cc1)\C=C\c1cc(O)cc(O)c1,SMILES,1D,N,Y
+2747456,48390,C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12,SMILES,1D,N,Y
+2747458,48390,""InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1"",InChI,1D,N,Y
+2747459,48403,""InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1"",InChI,1D,N,Y
+2747460,48403,GZLIMKLKXDFTJR-ZVWGYSLJSA-N,InChIKey,1D,N,Y
+2747461,48403,CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O,SMILES,1D,N,Y
+2747463,48408,""InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3"",InChI,1D,N,Y
+2747464,48408,[H]C(=O)c1ccc(O)c(OCC)c1,SMILES,1D,N,Y
+2747462,48408,CBOQJANXLMLOSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747465,48450,[H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12,SMILES,1D,N,Y
+2747466,48450,""InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m0/s1"",InChI,1D,N,Y
+2747467,48450,UABQHOOBSITMAZ-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2747468,48458,RAOIDOHSFRTOEL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747470,48458,C1CCSC1,SMILES,1D,N,Y
+2747469,48458,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,InChI,1D,N,Y
+2747471,48474,SBYLHTNKEWSLBA-NOMRFMDASA-N,InChIKey,1D,N,Y
+2747472,48474,""InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2747473,48474,[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2747455,48388,""InChI=1S/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2"",InChI,1D,N,Y
+2747474,48492,""InChI=1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)"",InChI,1D,N,Y
+2747475,48492,COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C,SMILES,1D,N,Y
+2747476,48492,ZRQWCFBUENRHDC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747478,48493,COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C,SMILES,1D,N,Y
+2747479,48493,""InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)"",InChI,1D,N,Y
+2747477,48493,UUSXEIQYCSXKPN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747480,48511,ITMCEJHCFYSIIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747482,48511,""InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)"",InChI,1D,N,Y
+2747481,48511,FC(S(O)(=O)=O)(F)F,SMILES,1D,N,Y
+2747484,48542,""InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2747483,48542,QHYKVJVPIJCRRT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747485,48542,OC(=O)C=CC=CC=CC=CC(O)=O,SMILES,1D,N,Y
+2747488,48547,FC(S([O-])(=O)=O)(F)F,SMILES,1D,N,Y
+2747486,48547,ITMCEJHCFYSIIV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2747487,48547,""InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1"",InChI,1D,N,Y
+2747497,48582,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2747495,48582,NPSPRYXPOGPCPM-KEOHHSTQSA-N,InChIKey,1D,N,Y
+2747496,48582,""InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1"",InChI,1D,N,Y
+2747499,48584,CUNFRFHBHMFVPH-KEOHHSTQSA-N,InChIKey,1D,N,Y
+2747498,48584,""InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1"",InChI,1D,N,Y
+2747500,48584,O(C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)O1)P(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4N)O)(=O)O,SMILES,1D,N,Y
+2747501,48601,""InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H"",InChI,1D,N,Y
+2747502,48601,MVOVUKIZAZCBRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747503,48601,[Cl-].C[N+](C)(C)CC(O)CC(N)=O,SMILES,1D,N,Y
+2747457,48390,VDHAWDNDOKGFTD-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2747505,48603,""InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m0./s1"",InChI,1D,N,Y
+2747506,48603,[Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O,SMILES,1D,N,Y
+2747504,48603,MVOVUKIZAZCBRK-RGMNGODLSA-N,InChIKey,1D,N,Y
+2747508,48622,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2745415,40152,""InChI=1S/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)"",InChI,1D,N,Y
+2745416,40152,SFVSRXRSAJNPAC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745414,40152,CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2745419,40154,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2745417,40154,FHIDNBAQOFJWCA-UAKXSSHOSA-N,InChIKey,1D,N,Y
+2745418,40154,""InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1"",InChI,1D,N,Y
+2745429,40167,WHSIXKUPQCKWBY-IOSLPCCCSA-N,InChIKey,1D,N,Y
+2745430,40167,""InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1"",InChI,1D,N,Y
+2745431,40167,Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2746138,42782,CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2746137,42782,""InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1"",InChI,1D,N,Y
+2746139,42782,BVARSKHQNMUXIB-WOUBZNJSSA-N,InChIKey,1D,N,Y
+2746152,42839,""InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1"",InChI,1D,N,Y
+2746154,42839,RYSMHWILUNYBFW-GRIPGOBMSA-N,InChIKey,1D,N,Y
+2746153,42839,CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O,SMILES,1D,N,Y
+2746836,45820,COC(=O)c1cc(OC)c(O)c(OC)c1,SMILES,1D,N,Y
+2746837,45820,ZMXJAEGJWHJMGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746838,45820,""InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3"",InChI,1D,N,Y
+2747631,49158,KPQMCAKZRXOZLB-ZOLRFCATSA-N,InChIKey,1D,N,Y
+2747632,49158,""InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1"",InChI,1D,N,Y
+2747633,49158,C[C@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C,SMILES,1D,N,Y
+2747634,49172,OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2747637,49180,[H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2747635,49180,HTYJHFRYROLBDM-YINSCCIPSA-N,InChIKey,1D,N,Y
+2747636,49180,""InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2747639,49182,OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2747638,49182,MPCAJMNYNOGXPB-KVTDHHQDSA-N,InChIKey,1D,N,Y
+2747640,49182,""InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2747642,49191,[H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H],SMILES,1D,N,Y
+2747643,49191,""InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1"",InChI,1D,N,Y
+2747641,49191,MPHXYQVSOFGNEN-JGHPTVLTSA-N,InChIKey,1D,N,Y
+2747644,49195,SPZLJXUKZRAIQP-KSYFULEYSA-N,InChIKey,1D,N,Y
+2747646,49195,[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H],SMILES,1D,N,Y
+2747645,49195,""InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1"",InChI,1D,N,Y
+2747649,49218,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1"",InChI,1D,N,Y
+2747648,49218,[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C,SMILES,1D,N,Y
+2747647,49218,ZJSIKVDEOWWVEH-KBPBESRZSA-N,InChIKey,1D,N,Y
+2747651,49219,[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C,SMILES,1D,N,Y
+2747652,49219,ZJSIKVDEOWWVEH-ZIAGYGMSSA-N,InChIKey,1D,N,Y
+2747650,49219,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1"",InChI,1D,N,Y
+2747655,49229,PUWNTRHCKNHSAT-ZIAGYGMSSA-N,InChIKey,1D,N,Y
+2747653,49229,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m1/s1"",InChI,1D,N,Y
+2747654,49229,[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C,SMILES,1D,N,Y
+2747656,49230,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1"",InChI,1D,N,Y
+2747657,49230,PUWNTRHCKNHSAT-UONOGXRCSA-N,InChIKey,1D,N,Y
+2747658,49230,[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C,SMILES,1D,N,Y
+2747661,49233,""InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m1/s1"",InChI,1D,N,Y
+2747659,49233,[H][C@]12C=C(CC[C@]1(C)CCCC2=C)C(C)C,SMILES,1D,N,Y
+2747660,49233,ALUIZDJKPCNAGJ-CABCVRRESA-N,InChIKey,1D,N,Y
+2747662,49238,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+"",InChI,1D,N,Y
+2747663,49238,CC(C)=CCC\C(C)=C1\CCC(C)=CC1,SMILES,1D,N,Y
+2747664,49238,XBGUIVFBMBVUEG-CCEZHUSRSA-N,InChIKey,1D,N,Y
+2747665,49240,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3"",InChI,1D,N,Y
+2747666,49240,YHBUQBJHSRGZNF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747667,49240,CC(C)=CCC=C(C)C1CCC(C)=CC1,SMILES,1D,N,Y
+2747670,49241,CC(C)=CC\C=C(\C)C1CCC(C)=CC1,SMILES,1D,N,Y
+2747669,49241,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-"",InChI,1D,N,Y
+2747668,49241,YHBUQBJHSRGZNF-AUWJEWJLSA-N,InChIKey,1D,N,Y
+2747672,49249,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3"",InChI,1D,N,Y
+2747671,49249,XZRVRYFILCSYSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747673,49249,CC(C)=CCCC(=C)C1CCC(C)=CC1,SMILES,1D,N,Y
+2747674,49258,""InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1"",InChI,1D,N,Y
+2747676,49258,CC[C@@](C)(O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2747675,49258,PDGXJDXVGMHUIR-UJURSFKZSA-M,InChIKey,1D,N,Y
+2747679,49262,QXHJRNVPNQKMLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747677,49262,""InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)"",InChI,1D,N,Y
+2747678,49262,OC(=O)C1=CCCC=C1,SMILES,1D,N,Y
+2747680,49265,CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O,SMILES,1D,N,Y
+2747682,49265,BZXZFDKIRZBJEP-GTOOTHNYSA-N,InChIKey,1D,N,Y
+2747681,49265,""InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1"",InChI,1D,N,Y
+2747683,49275,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2747685,49275,""InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2747684,49275,MBRXVOBWAQSXOY-HGZXIFPPSA-N,InChIKey,1D,N,Y
+2747688,49281,""InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2747686,49281,HZHMFZAKYSAIGU-HDRQGHTBSA-N,InChIKey,1D,N,Y
+2747687,49281,[H]C(CCO)=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2745463,40304,HCAJQHYUCKICQH-VPENINKCSA-N,InChIKey,1D,N,Y
+2745464,40304,Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1,SMILES,1D,N,Y
+2745462,40304,""InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2745490,40356,""InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1"",InChI,1D,N,Y
+2745489,40356,CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2745491,40356,OVRNDRQMDRJTHS-CBQIKETKSA-N,InChIKey,1D,N,Y
+2746179,42944,""InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1"",InChI,1D,N,Y
+2746181,42944,ASUTZQLVASHGKV-JDFRZJQESA-N,InChIKey,1D,N,Y
+2746180,42944,[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13,SMILES,1D,N,Y
+2746193,43000,XOFLBQFBSOEHOG-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2746191,43000,""InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2746192,43000,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2746852,45892,DTQVDTLACAAQTR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746851,45892,""InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)"",InChI,1D,N,Y
+2746853,45892,OC(=O)C(F)(F)F,SMILES,1D,N,Y
+2746856,45895,""InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3"",InChI,1D,N,Y
+2746854,45895,CC(C)(C)O,SMILES,1D,N,Y
+2746855,45895,DKGAVHZHDRPRBM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746866,45927,CCOP(=O)(OCC)OCC,SMILES,1D,N,Y
+2746867,45927,DQWPFSLDHJDLRL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746868,45927,""InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3"",InChI,1D,N,Y
+2746872,45956,DCXXMTOCNZCJGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746874,45956,""InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3"",InChI,1D,N,Y
+2746873,45956,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2747793,49591,[Eu+3],SMILES,1D,N,Y
+2747791,49591,LNBHUCHAFZUEGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747792,49591,InChI=1S/Eu/q+3,InChI,1D,N,Y
+2747797,49655,""InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-"",InChI,1D,N,Y
+2747799,49655,C\C1=C\CC\C(C)=C/CC(CC1)=C(C)C,SMILES,1D,N,Y
+2747798,49655,GXEGJTGWYVZSNR-OMQMMEOVSA-N,InChIKey,1D,N,Y
+2747803,49666,[Ir],SMILES,1D,N,Y
+2747804,49666,InChI=1S/Ir,InChI,1D,N,Y
+2747805,49666,GKOZUEZYRPOHIO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747820,49693,GXEGJTGWYVZSNR-LBJJKJHXSA-N,InChIKey,1D,N,Y
+2747818,49693,""InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9+"",InChI,1D,N,Y
+2747819,49693,C\C1=C\CC\C(C)=C\CC(CC1)=C(C)C,SMILES,1D,N,Y
+2747822,49696,DNNSSWSSYDEUBZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747821,49696,InChI=1S/Kr,InChI,1D,N,Y
+2747823,49696,[Kr],SMILES,1D,N,Y
+2747825,49706,VLTRZXGMWDSKGL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2747824,49706,""InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1"",InChI,1D,N,Y
+2747826,49706,[O-]Cl(=O)(=O)=O,SMILES,1D,N,Y
+2747828,49709,""InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1"",InChI,1D,N,Y
+2747827,49709,XTEGARKTQYYJKE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2747829,49709,[O-]Cl(=O)=O,SMILES,1D,N,Y
+2745510,40432,PTILEOLOGGMFCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745511,40432,""InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)"",InChI,1D,N,Y
+2745512,40432,C1CN(CCN1)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,SMILES,1D,N,Y
+2745541,40521,SNEIUMQYRCDYCH-LURJTMIESA-N,InChIKey,1D,N,Y
+2746217,43104,OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2746216,43104,WQZGKKKJIJFFOK-BYIBVSMXSA-N,InChIKey,1D,N,Y
+2746215,43104,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1"",InChI,1D,N,Y
+2746232,43208,""InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1"",InChI,1D,N,Y
+2746231,43208,CCCC[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2746230,43208,HXYCHJFUBNTKQR-RNFRBKRXSA-N,InChIKey,1D,N,Y
+2746903,46068,""InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1"",InChI,1D,N,Y
+2746902,46068,NDDOUBGQRWFVQM-QWHCGFSZSA-N,InChIKey,1D,N,Y
+2746904,46068,C(C(O)=O)C[C@@H](C(=O)O)NC(C1=CC=C(C=C1)S(N2CCC[C@@H]2C(=O)O)(=O)=O)=O,SMILES,1D,N,Y
+2746910,46087,Nc1ccc(CNC2=[NH+]CCCC2)cc1,SMILES,1D,N,Y
+2746908,46087,""InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1"",InChI,1D,N,Y
+2746909,46087,FWTCHDHYLQERRE-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2746927,46143,C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2746928,46143,OJZCATPXPWFLHF-HPUCEMLMSA-N,InChIKey,1D,N,Y
+2746926,46143,""InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1"",InChI,1D,N,Y
+2747509,48622,""InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1"",InChI,1D,N,Y
+2747507,48622,ZEHOHLFQOXAZHX-MHARETSRSA-N,InChIKey,1D,N,Y
+2747515,48642,""InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2"",InChI,1D,N,Y
+2747513,48642,Nc1ccc(F)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2747514,48642,LLIOADBCFIXIEU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747520,48659,CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F,SMILES,1D,N,Y
+2747521,48659,""InChI=1S/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)"",InChI,1D,N,Y
+2747519,48659,YUKWJJUIYSFQHR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747522,48662,CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F,SMILES,1D,N,Y
+2747524,48662,BXQYJDWWXUUYCC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747523,48662,""InChI=1S/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3"",InChI,1D,N,Y
+2747526,48667,""InChI=1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3"",InChI,1D,N,Y
+2747525,48667,CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F,SMILES,1D,N,Y
+2747527,48667,DGINQAZHBVGROK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747530,48669,""InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-"",InChI,1D,N,Y
+2747529,48669,GYDJEQRTZSCIOI-LJGSYFOKSA-N,InChIKey,1D,N,Y
+2747528,48669,NC[C@H]1CC[C@@H](CC1)C(O)=O,SMILES,1D,N,Y
+2747531,48670,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2747532,48670,RFSUNEUAIZKAJO-IANNHFEVSA-N,InChIKey,1D,N,Y
+2747533,48670,OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2747534,48687,""InChI=1S/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3"",InChI,1D,N,Y
+2747535,48687,HACJETWNWTXEIC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747536,48687,CC(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C,SMILES,1D,N,Y
+2747538,48690,RKDFGWAXBBGKMR-APPZFPTMSA-N,InChIKey,1D,N,Y
+2747539,48690,O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O,SMILES,1D,N,Y
+2747537,48690,""InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1"",InChI,1D,N,Y
+2747541,48697,[H]C(=O)CC1CC=C(C)C1(C)C,SMILES,1D,N,Y
+2747540,48697,OGCGGWYLHSJRFY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747542,48697,""InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3"",InChI,1D,N,Y
+2747543,48709,CQIUKKVOEOPUDV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747545,48709,""InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)"",InChI,1D,N,Y
+2747544,48709,CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2C1C,SMILES,1D,N,Y
+2747551,48731,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO,SMILES,1D,N,Y
+2747549,48731,""InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2747550,48731,KOHAQNVGTABZFS-ZUMVMERMSA-N,InChIKey,1D,N,Y
+2747553,48742,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O,SMILES,1D,N,Y
+2747554,48742,""InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1"",InChI,1D,N,Y
+2747552,48742,FAYYTQMQTAKHRM-QDVPYJSNSA-N,InChIKey,1D,N,Y
+2747555,48793,CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O,SMILES,1D,N,Y
+2747556,48793,QUKRDAUIFVLNSE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747557,48793,""InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);"",InChI,1D,N,Y
+2747558,48854,OS(O)=O,SMILES,1D,N,Y
+2747559,48854,LSNNMFCWUKXFEE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747560,48854,""InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)"",InChI,1D,N,Y
+2747562,48869,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(O)COP(O)(O)=O,SMILES,1D,N,Y
+2747563,48869,""InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+"",InChI,1D,N,Y
+2747561,48869,BJLPWUCPFAJINB-FLPKSHQQSA-N,InChIKey,1D,N,Y
+2745546,40538,WGQKYBSKWIADBV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745547,40538,NCc1ccccc1,SMILES,1D,N,Y
+2745548,40538,""InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2"",InChI,1D,N,Y
+2745542,40521,""InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1"",InChI,1D,N,Y
+2745555,40572,""InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3"",InChI,1D,N,Y
+2745557,40572,XXJWXESWEXIICW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745556,40572,CCOCCOCCO,SMILES,1D,N,Y
+2745540,40521,CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O,SMILES,1D,N,Y
+2746257,43312,KSPIYJQBLVDRRI-WDSKDSINSA-N,InChIKey,1D,N,Y
+2746258,43312,CC[C@H](C)[C@H](NC)C(O)=O,SMILES,1D,N,Y
+2746259,43312,""InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1"",InChI,1D,N,Y
+2746286,43415,CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O,SMILES,1D,N,Y
+2746284,43415,""InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1"",InChI,1D,N,Y
+2746285,43415,HEFNNWSXXWATRW-JTQLQIEISA-N,InChIKey,1D,N,Y
+2746292,43451,XMBWDFGMSWQBCA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746290,43451,InChI=1S/HI/h1H,InChI,1D,N,Y
+2746291,43451,I[H],SMILES,1D,N,Y
+2747689,49288,MHLPKAGDPWUOOT-SYDPRGILSA-N,InChIKey,1D,N,Y
+2747691,49288,""InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+"",InChI,1D,N,Y
+2747693,49296,HSBSUGYTMJWPAX-HNQUOIGGSA-N,InChIKey,1D,N,Y
+2747692,49296,OC(=O)CC\C=C\C(O)=O,SMILES,1D,N,Y
+2747694,49296,""InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+"",InChI,1D,N,Y
+2747696,49299,O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O,SMILES,1D,N,Y
+2747695,49299,""InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1"",InChI,1D,N,Y
+2747697,49299,RNBGYGVWRKECFJ-VRPWFDPXSA-J,InChIKey,1D,N,Y
+2747700,49309,""InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1"",InChI,1D,N,Y
+2747699,49309,[H][C@]12CCCC[C@]1([H])CCC2,SMILES,1D,N,Y
+2747698,49309,BNRNAKTVFSZAFA-RKDXNWHRSA-N,InChIKey,1D,N,Y
+2747690,49288,[H][C@@]12CC[C@]1([H])C2,SMILES,1D,N,Y
+2747726,49401,OC(=O)c1ccc(Cl)c(Cl)c1,SMILES,1D,N,Y
+2747725,49401,VPHHJAOJUJHJKD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747727,49401,""InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)"",InChI,1D,N,Y
+2745585,40646,""InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2745586,40646,ACKRRKSNOOISSG-VPENINKCSA-N,InChIKey,1D,N,Y
+2745587,40646,C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2,SMILES,1D,N,Y
+2745588,40656,WQZGKKKJIJFFOK-QZABAPFNSA-N,InChIKey,1D,N,Y
+2745590,40656,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2745589,40656,OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2746318,43562,JQPDCKOQOOQUSC-OOZYFLPDSA-N,InChIKey,1D,N,Y
+2746319,43562,[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2746317,43562,""InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1"",InChI,1D,N,Y
+2746986,46252,C1(C(=C(NC(N1)=O)N)N)=O,SMILES,1D,N,Y
+2746987,46252,""InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)"",InChI,1D,N,Y
+2746988,46252,BBTNLADSUVOPPN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746999,46274,QSZKEDWVAOAFQY-HJWRWDBZSA-N,InChIKey,1D,N,Y
+2747000,46274,""InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-"",InChI,1D,N,Y
+2746998,46274,CCCCCC\C=C/CCCCCCCCCCOC(C)=O,SMILES,1D,N,Y
+2747837,49747,InChI=1S/CH3.Hg/h1H3;/q;+1,InChI,1D,N,Y
+2747836,49747,DBUXSCUEGJMZAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747838,49747,C[Hg+],SMILES,1D,N,Y
+2747853,49823,KQAOIKIZSJJTII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747851,49823,""InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);"",InChI,1D,N,Y
+2747852,49823,OS(=O)(=O)c1ccc([Hg])cc1,SMILES,1D,N,Y
+2747856,49845,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,SMILES,1D,N,Y
+2747854,49845,GPKJTRJOBQGKQK-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2747855,49845,""InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1"",InChI,1D,N,Y
+2745634,40813,ZEYHEAKUIGZSGI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745635,40813,COc1ccc(cc1)C(O)=O,SMILES,1D,N,Y
+2745633,40813,""InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)"",InChI,1D,N,Y
+2745637,40836,""InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1"",InChI,1D,N,Y
+2745636,40836,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2745638,40836,CBMYJHIOYJEBSB-MFXFBURESA-N,InChIKey,1D,N,Y
+2745662,40910,[N-]=[N+]=[N-],SMILES,1D,N,Y
+2745661,40910,InChI=1S/N3/c1-3-2/q-1,InChI,1D,N,Y
+2745660,40910,IVRMZWNICZWHMI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745669,40935,N[C@@H](CCC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2745670,40935,XABCFXXGZPWJQP-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2745671,40935,""InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1"",InChI,1D,N,Y
+2745673,40947,OCC(CO)(CO)NCCCNC(CO)(CO)CO,SMILES,1D,N,Y
+2745674,40947,""InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2"",InChI,1D,N,Y
+2745672,40947,HHKZCCWKTZRCCL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746358,43769,NLEBIOOXCVAHBD-QKMCSOCLSA-N,InChIKey,1D,N,Y
+2746357,43769,CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2746356,43769,""InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1"",InChI,1D,N,Y
+2747032,46414,[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1,SMILES,1D,N,Y
+2747033,46414,VYBDPVQMILRSMK-GRXYLYAXSA-N,InChIKey,1D,N,Y
+2747031,46414,""InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1"",InChI,1D,N,Y
+2747564,48882,RKUNBYITZUJHSG-JJXSEGSLSA-N,InChIKey,1D,N,Y
+2747565,48882,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1,SMILES,1D,N,Y
+2747566,48882,""InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1"",InChI,1D,N,Y
+2747568,48883,HZOTZTANVBDFOF-PBCQUBLHSA-N,InChIKey,1D,N,Y
+2747567,48883,""InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1"",InChI,1D,N,Y
+2747569,48883,OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C,SMILES,1D,N,Y
+2747571,48907,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-"",InChI,1D,N,Y
+2747572,48907,CC\C=C/CC\C=C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2747570,48907,WTMLOMJSCCOUNI-QQFSJYTNSA-N,InChIKey,1D,N,Y
+2747573,48940,[H]C(=O)[C@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2747574,48940,""InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2747575,48940,USFJGINJGUIFSY-IUFSEJPUSA-N,InChIKey,1D,N,Y
+2747578,48943,""InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3"",InChI,1D,N,Y
+2747577,48943,AMIMRNSIRUDHCM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747576,48943,[H]C(=O)C(C)C,SMILES,1D,N,Y
+2747579,48946,CCC(C)C([O-])=O,SMILES,1D,N,Y
+2747581,48946,""InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1"",InChI,1D,N,Y
+2747580,48946,WLAMNBDJUVNPJU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2747582,48948,""InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)"",InChI,1D,N,Y
+2747583,48948,XMNMFMYKFRXRFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747584,48948,COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O,SMILES,1D,N,Y
+2747587,48950,""InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1"",InChI,1D,N,Y
+2747585,48950,OGNSCSPNOLGXSM-VKHMYHEASA-N,InChIKey,1D,N,Y
+2747586,48950,NCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2747590,48958,CN(C)C(=O)N=NC(=O)N(C)C,SMILES,1D,N,Y
+2747589,48958,InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3,InChI,1D,N,Y
+2747588,48958,VLSDXINSOMDCBK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747592,48967,Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1,SMILES,1D,N,Y
+2747591,48967,CRBYNQCDRNZCNX-DUXPYHPUSA-N,InChIKey,1D,N,Y
+2747593,48967,""InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+"",InChI,1D,N,Y
+2747595,48977,COc1ccc(cc1N)[N+]([O-])=O,SMILES,1D,N,Y
+2747594,48977,""InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3"",InChI,1D,N,Y
+2747596,48977,NIPDVSLAMPAWTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747597,48987,Oc1ccc2ccc(=O)[nH]c2c1,SMILES,1D,N,Y
+2747598,48987,""InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)"",InChI,1D,N,Y
+2747599,48987,DBSPUDKBNOZFMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747601,48989,XXPVCQMOIBCSDT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747600,48989,""InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)"",InChI,1D,N,Y
+2747602,48989,Cc1cccc2ccc(=O)[nH]c12,SMILES,1D,N,Y
+2747605,49002,WMQMIOYQXNRROC-LURJTMIESA-N,InChIKey,1D,N,Y
+2747603,49002,CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O,SMILES,1D,N,Y
+2747604,49002,""InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1"",InChI,1D,N,Y
+2747608,49040,OLNTVTPDXPETLC-XPWALMASSA-N,InChIKey,1D,N,Y
+2747606,49040,[H][C@]1(CC[C@H](O)c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]1([H])c1ccc(O)cc1,SMILES,1D,N,Y
+2747607,49040,""InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1"",InChI,1D,N,Y
+2747610,49057,OC(=O)\C=C\C=C\C=C\C=C\C(O)=O,SMILES,1D,N,Y
+2747609,49057,QHYKVJVPIJCRRT-QEQQUMNJSA-N,InChIKey,1D,N,Y
+2747611,49057,""InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+"",InChI,1D,N,Y
+2747612,49072,""InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2747613,49072,CC(C)(O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2747614,49072,JTEYKUFKXGDTEU-VKHMYHEASA-M,InChIKey,1D,N,Y
+2747617,49077,OCC(CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2747615,49077,""InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2747616,49077,XPQIPNORJZZYPV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747618,49084,[O-]C(=O)CC[C@@H]([NH2+]C([*])=O)C([O-])=O,SMILES,1D,N,Y
+2747621,49088,RFSUNEUAIZKAJO-OEXCPVAWSA-N,InChIKey,1D,N,Y
+2747619,49088,OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2747620,49088,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1"",InChI,1D,N,Y
+2747624,49093,""InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1"",InChI,1D,N,Y
+2747622,49093,XPYBSIWDXQFNMH-PQLUHFTBSA-N,InChIKey,1D,N,Y
+2747623,49093,C(C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)=O)OP(=O)(O)O,SMILES,1D,N,Y
+2747625,49106,C1CCCOCC1,SMILES,1D,N,Y
+2747627,49106,UHHKSVZZTYJVEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747626,49106,InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2,InChI,1D,N,Y
+2747629,49130,ZCXUVYAZINUVJD-GLCXRVCCSA-N,InChIKey,1D,N,Y
+2747630,49130,[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2747628,49130,""InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1/i7-1"",InChI,1D,N,Y
+2746390,43830,""InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1"",InChI,1D,N,Y
+2746389,43830,RBTBFTRPCNLSDE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746391,43830,CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,SMILES,1D,N,Y
+2746402,43896,NBSCHQHZLSJFNQ-PQMKYFCFSA-N,InChIKey,1D,N,Y
+2746401,43896,O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2746403,43896,""InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1"",InChI,1D,N,Y
+2746406,43927,CJMJXTWMGXRFOM-FKTURHEWSA-N,InChIKey,1D,N,Y
+2746404,43927,[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C,SMILES,1D,N,Y
+2746405,43927,""InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1"",InChI,1D,N,Y
+2747049,46477,BVWTXUYLKBHMOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747050,46477,""InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3"",InChI,1D,N,Y
+2747051,46477,COC(=O)c1ccc(O)c(OC)c1,SMILES,1D,N,Y
+2747057,46486,ZELPFFKOULVLMW-UOWFLXDJSA-N,InChIKey,1D,N,Y
+2747055,46486,C[C@@H]1C[C@H](N)N[C@H]1C(O)=O,SMILES,1D,N,Y
+2747056,46486,""InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2747079,46570,C\C(CO)=C\CNc1ncnc2[nH]cnc12,SMILES,1D,N,Y
+2747080,46570,UZKQTCBAMSWPJD-UQCOIBPSSA-N,InChIKey,1D,N,Y
+2747081,46570,""InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-"",InChI,1D,N,Y
+2747093,46635,Nc1ccc(Cl)cc1Cl,SMILES,1D,N,Y
+2747091,46635,""InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2"",InChI,1D,N,Y
+2747092,46635,KQCMTOWTPBNWDB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747096,46647,""InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-"",InChI,1D,N,Y
+2747094,46647,O[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2747095,46647,RURWIJNHQMXJDV-GBKPYZKPSA-N,InChIKey,1D,N,Y
+2747097,46689,ZBDGHWFPLXXWRD-ZXXMMSQZSA-N,InChIKey,1D,N,Y
+2747098,46689,CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2744904,37946,NZKRYJGNYPYXJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744905,37946,OS(OC1=C(C=CC(=C1)CCN)O)(=O)=O,SMILES,1D,N,Y
+2744909,37993,""InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2744907,37993,[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC,SMILES,1D,N,Y
+2744908,37993,GMYRVMSXMHEDTL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744906,37946,""InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)"",InChI,1D,N,Y
+2744914,38007,[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C,SMILES,1D,N,Y
+2744915,38007,AMAXNNVXIBDEMV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744913,38007,""InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2744917,38041,""InChI=1S/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2"",InChI,1D,N,Y
+2744916,38041,C1CNNCN1,SMILES,1D,N,Y
+2744918,38041,VWKKSBDTNICZRS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744919,38055,""InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)"",InChI,1D,N,Y
+2744921,38055,Nc1nc2nc(N)nc3nc(N)nc(n1)n23,SMILES,1D,N,Y
+2744920,38055,YSRVJVDFHZYRPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744923,38067,""InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2744922,38067,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,SMILES,1D,N,Y
+2744924,38067,WJNRPILHGGKWCK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744925,38069,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,SMILES,1D,N,Y
+2744926,38069,""InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)"",InChI,1D,N,Y
+2744927,38069,MZZBPDKVEFVLFF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744929,38107,AYFXPGXAZMFWNH-ARJAWSKDSA-N,InChIKey,1D,N,Y
+2744930,38107,""InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-"",InChI,1D,N,Y
+2744928,38107,OC(=O)\C=C1OC(=O)C=C/1,SMILES,1D,N,Y
+2744931,38119,CSC(=S)NCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2744932,38119,""InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2744933,38119,QYKQWFZDEDFELK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744935,38137,OCc1cccc2ccccc12,SMILES,1D,N,Y
+2744934,38137,PBLNHHSDYFYZNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744936,38137,""InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2"",InChI,1D,N,Y
+2744938,38152,CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O,SMILES,1D,N,Y
+2744939,38152,""InChI=1S/C12H20O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h8-10,13H,2-7H2,1H3,(H,15,16)/t8?,9-,10-/m1/s1"",InChI,1D,N,Y
+2744937,38152,ZJPORBFEYXKGKA-VXRWAFEHSA-N,InChIKey,1D,N,Y
+2744943,38200,C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2744944,38200,""InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1"",InChI,1D,N,Y
+2744945,38200,ZROGCCBNZBKLEL-MPRHSVQHSA-N,InChIKey,1D,N,Y
+2744948,38218,N#Cc1cccc(c1)C#N,SMILES,1D,N,Y
+2744947,38218,InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,InChI,1D,N,Y
+2744946,38218,LAQPNDIUHRHNCV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744951,38220,C=N,SMILES,1D,N,Y
+2744950,38220,WDWDWGRYHDPSDS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744949,38220,""InChI=1S/CH3N/c1-2/h2H,1H2"",InChI,1D,N,Y
+2744953,38228,GWSISRLRTQOQNE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2744954,38228,""InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1"",InChI,1D,N,Y
+2744952,38228,COc1cc(cc(C)c1C(C)=O)C([O-])=O,SMILES,1D,N,Y
+2744955,38246,YBTWUESFQWFDMR-INIZCTEOSA-N,InChIKey,1D,N,Y
+2744956,38246,CCCCCCCCCCCCC[C@H](O)CC(=O)OC,SMILES,1D,N,Y
+2744957,38246,""InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1"",InChI,1D,N,Y
+2744960,38249,""InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1"",InChI,1D,N,Y
+2744959,38249,JEQLRDRDFLXSHY-SCZZXKLOSA-N,InChIKey,1D,N,Y
+2744958,38249,CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1,SMILES,1D,N,Y
+2744963,38268,""InChI=1S/BH3O/c1-2/h2H,1H2"",InChI,1D,N,Y
+2744961,38268,[H]OB([H])[H],SMILES,1D,N,Y
+2744962,38268,UYANAUSDHIFLFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744964,38320,""InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1"",InChI,1D,N,Y
+2744966,38320,WEYVVCKOOFYHRW-SFHVURJKSA-N,InChIKey,1D,N,Y
+2744965,38320,CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O,SMILES,1D,N,Y
+2744969,38321,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2744967,38321,KPUREKXXPHOJQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744968,38321,""InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3"",InChI,1D,N,Y
+2745733,41213,CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O,SMILES,1D,N,Y
+2745734,41213,KWOZSBGNAHVCKG-SZQBJALDSA-N,InChIKey,1D,N,Y
+2745732,41213,""InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1"",InChI,1D,N,Y
+2745739,41241,""InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1"",InChI,1D,N,Y
+2745738,41241,OC(=O)C[C@@H](Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2745740,41241,GTOFKXZQQDSVFH-SECBINFHSA-N,InChIKey,1D,N,Y
+2746427,44052,CC(C)OP(O)(O)=O,SMILES,1D,N,Y
+2746426,44052,""InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)"",InChI,1D,N,Y
+2746425,44052,QPPQHRDVPBTVEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746437,44075,QVDXUKJJGUSGLS-LURJTMIESA-N,InChIKey,1D,N,Y
+2746438,44075,""InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1"",InChI,1D,N,Y
+2746439,44075,COC(=O)[C@@H](N)CC(C)C,SMILES,1D,N,Y
+2746447,44115,OS(=O)(=O)CCCN1CCOCC1,SMILES,1D,N,Y
+2746448,44115,""InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)"",InChI,1D,N,Y
+2746446,44115,DVLFYONBTKHTER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746454,44177,InChI=1S/C2H3N/c1-3-2/h1H3,InChI,1D,N,Y
+2746452,44177,ZRKSVHFXTRFQFL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746453,44177,C[N+]#[C-],SMILES,1D,N,Y
+2747099,46689,""InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2747101,46698,""InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13-"",InChI,1D,N,Y
+2747100,46698,VBDYOHYDAONYJK-SQFISAMPSA-N,InChIKey,1D,N,Y
+2747102,46698,CCCCCCCCCC\C=C/CCCCCC,SMILES,1D,N,Y
+2747103,46734,""InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1"",InChI,1D,N,Y
+2747104,46734,C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O,SMILES,1D,N,Y
+2747105,46734,ZVZPKUXZGROCDB-IFRRKGDKSA-N,InChIKey,1D,N,Y
+2747106,46735,""InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1"",InChI,1D,N,Y
+2747107,46735,VSMOENVRRABVKN-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2747108,46735,CCCCC[C@H](O)C=C,SMILES,1D,N,Y
+2747110,46755,""InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)"",InChI,1D,N,Y
+2747111,46755,JKMHFZQWWAIEOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747109,46755,[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O,SMILES,1D,N,Y
+2747113,46817,LEHOTFFKMJEONL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747112,46817,""InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)"",InChI,1D,N,Y
+2747114,46817,Oc1nc(O)c2[nH]c(O)nc2n1,SMILES,1D,N,Y
+2747115,46824,[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1,SMILES,1D,N,Y
+2747117,46824,""InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1"",InChI,1D,N,Y
+2747116,46824,LEHOTFFKMJEONL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2747119,46837,OC(=O)c1cccc(n1)C(O)=O,SMILES,1D,N,Y
+2747120,46837,WJJMNDUMQPNECX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747118,46837,""InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2747122,46859,ONJQDTZCDSESIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747121,46859,""InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3"",InChI,1D,N,Y
+2747123,46859,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2747125,46872,""InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2747126,46872,LVPMIMZXDYBCDF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2747124,46872,OC(=O)c1ccc(nc1)C([O-])=O,SMILES,1D,N,Y
+2747128,46875,MPFLRYZEEAQMLQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747127,46875,OC(=O)c1cncc(c1)C(O)=O,SMILES,1D,N,Y
+2747129,46875,""InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2747132,46893,XHBSBNYEHDQRCP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747130,46893,Cn1c2[nH]cnc2c(=O)[nH]c1=N,SMILES,1D,N,Y
+2747131,46893,""InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)"",InChI,1D,N,Y
+2747134,46897,FZWGECJQACGGTI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747135,46897,""InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)"",InChI,1D,N,Y
+2747133,46897,C=12C(=NC(=NC1O)N)N=CN2C,SMILES,1D,N,Y
+2747136,46912,""InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1"",InChI,1D,N,Y
+2747138,46912,AHLPHDHHMVZTML-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2747137,46912,[NH3+]CCCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2747141,46960,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2747140,46960,GYOZYWVXFNDGLU-XLPZGREQSA-M,InChIKey,1D,N,Y
+2747139,46960,""InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2747142,46996,O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2747144,46996,SRBFZHDQGSBBOR-SQOUGZDYSA-N,InChIKey,1D,N,Y
+2747143,46996,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1"",InChI,1D,N,Y
+2747145,47006,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1"",InChI,1D,N,Y
+2747146,47006,SRBFZHDQGSBBOR-SOOFDHNKSA-N,InChIKey,1D,N,Y
+2747147,47006,O[C@@H]1COC(O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2747150,47012,SRBFZHDQGSBBOR-FCAWWPLPSA-N,InChIKey,1D,N,Y
+2747149,47012,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1"",InChI,1D,N,Y
+2747148,47012,O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2744973,38355,[H]C(C)=CCCC(O)=O,SMILES,1D,N,Y
+2744974,38355,NIDHFQDUBOVBKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744978,38356,""InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+"",InChI,1D,N,Y
+2744977,38356,C\C=C\CCC(O)=O,SMILES,1D,N,Y
+2744976,38356,NIDHFQDUBOVBKZ-NSCUHMNNSA-N,InChIKey,1D,N,Y
+2744981,38369,UIUWNILCHFBLEQ-IHWYPQMZSA-N,InChIKey,1D,N,Y
+2744980,38369,C\C=C/CC(O)=O,SMILES,1D,N,Y
+2744979,38369,""InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2-"",InChI,1D,N,Y
+2744982,38371,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2744984,38371,[H]C(CCCCCCCCC)=CC(O)=O,SMILES,1D,N,Y
+2744983,38371,PAWGRNGPMLVJQH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744987,38379,AZCVFLMXESYPIR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744986,38379,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2744985,38379,[H]C(C)=CCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2744990,38387,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2744989,38387,WTMLOMJSCCOUNI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744988,38387,[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC,SMILES,1D,N,Y
+2744993,38399,""InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)"",InChI,1D,N,Y
+2744991,38399,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,SMILES,1D,N,Y
+2744992,38399,RARQGXBOCXOJPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744995,38402,YXJXBVWHSBEPDQ-CYBMUJFWSA-N,InChIKey,1D,N,Y
+2744996,38402,""InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m1/s1"",InChI,1D,N,Y
+2744994,38402,C(CC=[C@@]=C([H])CCCC(O)=O)CCCCCCCCC,SMILES,1D,N,Y
+2744999,38409,[H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O,SMILES,1D,N,Y
+2744997,38409,FHXOPKKNGKBBKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2744998,38409,""InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2745002,38425,""InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2"",InChI,1D,N,Y
+2745000,38425,[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O,SMILES,1D,N,Y
+2745001,38425,HECLTTZJJYETPR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2745005,38441,[O-]C(=O)C(\Cl)=C(Cl)/C(Cl)=C(/Cl)C([O-])=O,SMILES,1D,N,Y
+2745004,38441,OPEJMVTXTHBTBS-CCAGOZQPSA-L,InChIKey,1D,N,Y
+2745003,38441,""InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2-"",InChI,1D,N,Y
+2745006,38453,""InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)"",InChI,1D,N,Y
+2745008,38453,GRRIYLZJLGTQJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745007,38453,O=C(NNC(=O)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2745010,38454,WARCRYXKINZHGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745011,38454,NNC(=O)c1ccccc1,SMILES,1D,N,Y
+2745009,38454,""InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)"",InChI,1D,N,Y
+2745012,38492,NFTYTWBQWMVJIM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745013,38492,""InChI=1S/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2"",InChI,1D,N,Y
+2745014,38492,C1NCSCN1,SMILES,1D,N,Y
+2745017,38510,ILMJTWSQVCYIKY-YAYGENDCSA-N,InChIKey,1D,N,Y
+2744975,38355,""InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)"",InChI,1D,N,Y
+2745015,38510,[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\C)=C\C,SMILES,1D,N,Y
+2745016,38510,""InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1"",InChI,1D,N,Y
+2745018,38534,TYEVWCPZVQACAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745019,38534,""InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3"",InChI,1D,N,Y
+2745020,38534,CSC(C)=NO,SMILES,1D,N,Y
+2745021,38538,""InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2-"",InChI,1D,N,Y
+2745023,38538,[H]\C(C)=N\N,SMILES,1D,N,Y
+2745022,38538,SFYLHIMXJQGKGZ-RQOWECAXSA-N,InChIKey,1D,N,Y
+2745024,38539,""InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)"",InChI,1D,N,Y
+2745026,38539,CNC(=O)ON=C(SC)C(=O)N(C)C,SMILES,1D,N,Y
+2745025,38539,KZAUOCCYDRDERY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745028,38543,C1SCSSSS1,SMILES,1D,N,Y
+2745029,38543,VUWWZQBBXCOVBJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745027,38543,InChI=1S/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2,InChI,1D,N,Y
+2745032,38563,CSCC(=O)C(C)(C)C,SMILES,1D,N,Y
+2745031,38563,""InChI=1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3"",InChI,1D,N,Y
+2745030,38563,MHHUUPYWCAKNBW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745033,38570,OGRAOKJKVGDSFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745034,38570,""InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3"",InChI,1D,N,Y
+2745035,38570,Cc1cc(C)c(C)c(O)c1,SMILES,1D,N,Y
+2745037,38571,""InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)"",InChI,1D,N,Y
+2745036,38571,CVQODEWAPZVVBU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745038,38571,CNC(=O)Oc1cc(C)cc(C)c1,SMILES,1D,N,Y
+2745039,38572,Cc1cc(C)cc(O)c1,SMILES,1D,N,Y
+2745041,38572,TUAMRELNJMMDMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745040,38572,""InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3"",InChI,1D,N,Y
+2745043,38616,Nc1ccncn1,SMILES,1D,N,Y
+2745042,38616,OYRRZWATULMEPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745044,38616,""InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)"",InChI,1D,N,Y
+2745047,38618,Nc1ncccn1,SMILES,1D,N,Y
+2745763,41401,C(C[C@@H](C(O)=O)N)ON,SMILES,1D,N,Y
+2745762,41401,FQPGMQABJNQLLF-VKHMYHEASA-N,InChIKey,1D,N,Y
+2745764,41401,""InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1"",InChI,1D,N,Y
+2745784,41450,N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2745783,41450,""InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1"",InChI,1D,N,Y
+2745785,41450,UHBYWPGGCSDKFX-VKHMYHEASA-N,InChIKey,1D,N,Y
+2745787,41469,CC(C)[C@@H](NC(N)=O)C(O)=O,SMILES,1D,N,Y
+2745788,41469,JDXMIYHOSFNZKO-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2745786,41469,""InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1"",InChI,1D,N,Y
+2745790,41473,""InChI=1S/C9H13N3O10P2/c10-5-1-2-12(9(13)11-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2745791,41473,[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1ccc(N)nc1=O,SMILES,1D,N,Y
+2745789,41473,IZJNKZMLZILGRK-XVFCMESISA-N,InChIKey,1D,N,Y
+2746479,44278,OVRNDRQMDRJTHS-PVFLNQBWSA-N,InChIKey,1D,N,Y
+2746481,44278,CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2746480,44278,""InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1"",InChI,1D,N,Y
+2746488,44313,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2746489,44313,FZLJPEPAYPUMMR-JAJWTYFOSA-N,InChIKey,1D,N,Y
+2746490,44313,""InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1"",InChI,1D,N,Y
+2746496,44356,JOCBASBOOFNAJA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746495,44356,""InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)"",InChI,1D,N,Y
+2746494,44356,OCC(CO)(CO)NCCS(O)(=O)=O,SMILES,1D,N,Y
+2747167,47147,""InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3"",InChI,1D,N,Y
+2747166,47147,C1=C(C(=CC=C1S(=O)(=O)C)C(=O)C2=C(N(N=C2C=3C(=CC(=CC3)Cl)Cl)C(C)(C)C)O)Cl,SMILES,1D,N,Y
+2747168,47147,HVZVWLVEDDWLOA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747180,47191,AKDJDUXNKGWGAZ-XPWFQUROSA-N,InChIKey,1D,N,Y
+2747178,47191,""InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1"",InChI,1D,N,Y
+2747179,47191,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2747191,47218,[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2747190,47218,""InChI=1S/C16H26O15/c17-3-6(20)11-9(22)5(19)1-16(31-11,14(26)27)29-8-2-15(28,13(24)25)30-12(10(8)23)7(21)4-18/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1"",InChI,1D,N,Y
+2747192,47218,SRIXLBAWSGGPTF-NNZUOWEZSA-N,InChIKey,1D,N,Y
+2745045,38618,""InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)"",InChI,1D,N,Y
+2745046,38618,LJXQPZWIHJMPQQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745048,38629,AJPIUNPJBFBUKK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745050,38629,""InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)"",InChI,1D,N,Y
+2745049,38629,CC(C)c1nc(C)cc(O)n1,SMILES,1D,N,Y
+2745051,38693,GBAWQJNHVWMTLU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745052,38693,COP(=O)(OC)OC1=C(Cl)C2C=CCC12,SMILES,1D,N,Y
+2745053,38693,""InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3"",InChI,1D,N,Y
+2745055,38718,""InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3"",InChI,1D,N,Y
+2745056,38718,KLGMSAOQDHLCOS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745054,38718,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,SMILES,1D,N,Y
+2745057,38720,""InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1"",InChI,1D,N,Y
+2745059,38720,OC(=O)C[C@H](S)C(O)=O,SMILES,1D,N,Y
+2745058,38720,NJRXVEJTAYWCQJ-REOHCLBHSA-N,InChIKey,1D,N,Y
+2745060,38736,BKPCDGKOQNYNOA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745062,38736,""InChI=1S/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3"",InChI,1D,N,Y
+2745061,38736,CCS(=O)CCO,SMILES,1D,N,Y
+2745065,38802,""InChI=1S/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)"",InChI,1D,N,Y
+2745064,38802,NC(=O)c1ccc(cc1)C(N)=O,SMILES,1D,N,Y
+2745063,38802,MHSKRLJMQQNJNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745067,38812,ATROHALUCMTWTB-OWBHPGMISA-N,InChIKey,1D,N,Y
+2745068,38812,""InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-"",InChI,1D,N,Y
+2745066,38812,CCOP(=S)(OCC)O\N=C(\C#N)c1ccccc1,SMILES,1D,N,Y
+2745069,38832,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,SMILES,1D,N,Y
+2745071,38832,""InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3"",InChI,1D,N,Y
+2745070,38832,RGCLLPNLLBQHPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745072,38855,Oc1cccc(Cl)c1,SMILES,1D,N,Y
+2745073,38855,""InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H"",InChI,1D,N,Y
+2745074,38855,HORNXRXVQWOLPJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745076,38868,""InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3"",InChI,1D,N,Y
+2745077,38868,ZNFAKZVVPSSMDA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745075,38868,CC(C)OC(=O)C=C(C)O,SMILES,1D,N,Y
+2745080,38879,WITMXBRCQWOZPX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745078,38879,c1ccc(cc1)-n1cccn1,SMILES,1D,N,Y
+2745079,38879,InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H,InChI,1D,N,Y
+2745081,38880,YFTHZRPMJXBUME-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745082,38880,""InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3"",InChI,1D,N,Y
+2745083,38880,CCCN(CCC)CCC,SMILES,1D,N,Y
+2745085,38885,Oc1ccc(=O)n(n1)-c1ccccc1,SMILES,1D,N,Y
+2745086,38885,KJEBAQNNTMWJJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745084,38885,""InChI=1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)"",InChI,1D,N,Y
+2745089,38894,AUQAUAIUNJIIEP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745088,38894,""InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)"",InChI,1D,N,Y
+2745087,38894,CNC(=O)Oc1cc(C)c(C)c(C)c1,SMILES,1D,N,Y
+2745090,38905,""InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3"",InChI,1D,N,Y
+2745092,38905,CCCCN(CCCC)CCCC,SMILES,1D,N,Y
+2745091,38905,IMFACGCPASFAPR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745095,38944,DKVNAGXPRSYHLB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745094,38944,""InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H"",InChI,1D,N,Y
+2745093,38944,C1=CC(=CC=C1NC=2C=CC(N=C=S)=CC2)[N+](=O)[O-],SMILES,1D,N,Y
+2745097,38962,""InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3"",InChI,1D,N,Y
+2745096,38962,OPASCBHCTNRLRM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745098,38962,CCSCCSP(=S)(OC)OC,SMILES,1D,N,Y
+2745100,38986,InChI=1S/BH/h1H,InChI,1D,N,Y
+2745101,38986,UWBOAQKPEXKXSU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745099,38986,[B][H],SMILES,1D,N,Y
+2745104,38992,InChI=1S/C14H9B/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,InChI,1D,N,Y
+2745103,38992,[B]c1c2ccccc2cc2ccccc12,SMILES,1D,N,Y
+2745102,38992,WOABNTQAIWPPNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745105,39055,MGFYIUFZLHCRTH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2745107,39055,""InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2"",InChI,1D,N,Y
+2745106,39055,OC(=O)CN(CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2745108,39060,NC(=O)CNCCS(O)(=O)=O,SMILES,1D,N,Y
+2745109,39060,""InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)"",InChI,1D,N,Y
+2745110,39060,DBXNUXBLKRLWFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745113,39069,""InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m1/s1"",InChI,1D,N,Y
+2745112,39069,BIWJNBZANLAXMG-OESJLNMISA-N,InChIKey,1D,N,Y
+2745111,39069,[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl,SMILES,1D,N,Y
+2745114,39072,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,SMILES,1D,N,Y
+2745116,39072,UKOHFWNBTUJMMN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745115,39072,""InChI=1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)"",InChI,1D,N,Y
+2745117,39073,BZTDTCNHAFUJOG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745119,39073,""InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)"",InChI,1D,N,Y
+2745118,39073,OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1,SMILES,1D,N,Y
+2745120,39102,CC(C)=C[C@H]1[C@H](C(O)=O)C1(C)C,SMILES,1D,N,Y
+2745795,41485,Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2745796,41485,CLCPDSJUXHDRGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745797,41485,""InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)"",InChI,1D,N,Y
+2745826,41625,FZDVNXHYGMEEDT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745827,41625,""InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)"",InChI,1D,N,Y
+2745825,41625,N1C(=C(C(=C1C(=O)O)C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C(O)=O,SMILES,1D,N,Y
+2746512,44434,ZPBSAMLXSQCSOX-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2746513,44434,[O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2746514,44434,""InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3"",InChI,1D,N,Y
+2746524,44493,QBYNNSFEMMNINN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746525,44493,OC(=O)C(=O)Nc1ccccc1C(O)=O,SMILES,1D,N,Y
+2746526,44493,""InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2747216,47266,InChI=1S/BrH/h1H,InChI,1D,N,Y
+2747215,47266,Br[H],SMILES,1D,N,Y
+2747214,47266,CPELXLSAUQHCOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747232,47319,""InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)"",InChI,1D,N,Y
+2747233,47319,NSWAMPCUPHPTTC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747234,47319,C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl,SMILES,1D,N,Y
+2745121,39102,XLOPRKKSAJMMEW-JGVFFNPUSA-N,InChIKey,1D,N,Y
+2745122,39102,""InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1"",InChI,1D,N,Y
+2745124,39113,NZKIRHFOLVYKFT-VUMXUWRFSA-N,InChIKey,1D,N,Y
+2745125,39113,CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C,SMILES,1D,N,Y
+2745123,39113,""InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1"",InChI,1D,N,Y
+2745128,39118,""InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1"",InChI,1D,N,Y
+2745126,39118,CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C,SMILES,1D,N,Y
+2745127,39118,ZCVAOQKBXKSDMS-AQYZNVCMSA-N,InChIKey,1D,N,Y
+2745129,39136,CC(C)=C[C@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C,SMILES,1D,N,Y
+2745131,39136,ZCVAOQKBXKSDMS-XIRDDKMYSA-N,InChIKey,1D,N,Y
+2745130,39136,""InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m0/s1"",InChI,1D,N,Y
+2745133,39147,""InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23+/m1/s1"",InChI,1D,N,Y
+2745132,39147,YECWTLGLNDDPGE-PIFXLSLCSA-N,InChIKey,1D,N,Y
+2745134,39147,C[C@H](\C=C(C)\C=C\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C,SMILES,1D,N,Y
+2745135,39150,""InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1"",InChI,1D,N,Y
+2745137,39150,JOOXCMJARBKPKM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2745136,39150,CC(=O)CCC([O-])=O,SMILES,1D,N,Y
+2745139,39157,VKEITMNFEJHFCX-WKWSCTOISA-N,InChIKey,1D,N,Y
+2745140,39157,CC(C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(O)=O,SMILES,1D,N,Y
+2745138,39157,""InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+"",InChI,1D,N,Y
+2745143,39170,CFRPSFYHXJZSBI-DHZHZOJOSA-N,InChIKey,1D,N,Y
+2745142,39170,""InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+"",InChI,1D,N,Y
+2745141,39170,CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O,SMILES,1D,N,Y
+2745144,39171,""InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3"",InChI,1D,N,Y
+2745146,39171,CFRPSFYHXJZSBI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745145,39171,[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O,SMILES,1D,N,Y
+2745147,39177,PGOOBECODWQEAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745149,39177,""InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)"",InChI,1D,N,Y
+2745148,39177,CN\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O,SMILES,1D,N,Y
+2745150,39229,VOZIAWLUULBIPN-LRBNAKOISA-N,InChIKey,1D,N,Y
+2745152,39229,""InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1"",InChI,1D,N,Y
+2745151,39229,[H][C@@]12C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](CC)O1)O2)[C@]34O,SMILES,1D,N,Y
+2745154,39232,DXIOOXFZLKCVHK-UTAOKEBVSA-N,InChIKey,1D,N,Y
+2745155,39232,""InChI=1S/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,47+,48+/m0/s1"",InChI,1D,N,Y
+2745153,39232,[H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O,SMILES,1D,N,Y
+2745157,39235,FYQGBXGJFWXIPP-RCSINJDYSA-N,InChIKey,1D,N,Y
+2745158,39235,""InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m1/s1"",InChI,1D,N,Y
+2745156,39235,CCOC(=O)\C=C(C)\C=C\C[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2745161,39243,CC(C)CCCC(C)C\C=C\C(C)=C\C(=O)OCC#C,SMILES,1D,N,Y
+2745160,39243,""InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+"",InChI,1D,N,Y
+2745159,39243,FZRBKIRIBLNOAM-WHVZTFIZSA-N,InChIKey,1D,N,Y
+2745162,39273,InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H,InChI,1D,N,Y
+2745163,39273,JTNRGGLCSLZOOQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745164,39273,O(c1ccccc1)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2745165,39288,F[Al-3](F)(F)(F)(F)F,SMILES,1D,N,Y
+2745167,39288,SEGUCIUJQMRTGG-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2745166,39288,InChI=1S/Al.6FH/h;6*1H/q+3;;;;;;/p-6,InChI,1D,N,Y
+2745169,39291,FC(F)(F)c1ccncc1C(=O)NCC#N,SMILES,1D,N,Y
+2745168,39291,RLQJEEJISHYWON-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745170,39291,""InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)"",InChI,1D,N,Y
+2745173,39308,""InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)"",InChI,1D,N,Y
+2745172,39308,LLMLSUSAKZVFOA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745171,39308,CC1(C)C(C=C(Cl)Cl)C1C(O)=O,SMILES,1D,N,Y
+2745176,39339,CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2745175,39339,""InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1"",InChI,1D,N,Y
+2745174,39339,KAATUXNTWXVJKI-QWFCFKBJSA-N,InChIKey,1D,N,Y
+2745178,39349,ZXVONLUNISGICL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2745869,41753,FYGDTMLNYKFZSV-CSHPIKHBSA-N,InChIKey,1D,N,Y
+2745867,41753,""InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1"",InChI,1D,N,Y
+2745868,41753,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2745875,41778,CN(CC#C)CC1=Cc2ccccc2Oc2ccccc12,SMILES,1D,N,Y
+2745874,41778,""InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3"",InChI,1D,N,Y
+2745873,41778,QLMMOGWZCFQAPU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746557,44638,""InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2746558,44638,CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O,SMILES,1D,N,Y
+2746559,44638,YPMKZCOIEXUDSS-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2746564,44664,""InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3"",InChI,1D,N,Y
+2746565,44664,RRQYJINTUHWNHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2746563,44664,CCOCCOCCOCC,SMILES,1D,N,Y
+2746578,44722,Cc1nnc(o1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2746579,44722,""InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1"",InChI,1D,N,Y
+2746580,44722,HCSFWJQLIPWUFZ-JAJWTYFOSA-N,InChIKey,1D,N,Y
+2746603,44817,COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2746604,44817,ISGUIIHZEJGUGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750440,6447,""InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m0../s1"",InChI,1D,N,Y
+2750441,6504,XGZVUEUWXADBQD-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2750442,6504,""InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2"",InChI,1D,N,Y
+2750443,6504,[Li+].[Li+].[O-]C([O-])=O,SMILES,1D,N,Y
+2750444,6549,""InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)"",InChI,1D,N,Y
+2750445,6549,[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12,SMILES,1D,N,Y
+2750446,6549,YQZBAXDVDZTKEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750438,6447,O.[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O,SMILES,1D,N,Y
+2750447,6566,[H][C@@]12CC(=O)CC[C@@]11\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c3ccc(O2)c1c3,SMILES,1D,N,Y
+2750448,6566,YIWJEBPTHXRHQF-LLMLIWGDSA-N,InChIKey,1D,N,Y
+2750449,6566,""InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1"",InChI,1D,N,Y
+2750451,6650,OC(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2750450,6650,""InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2750452,6650,BJEPYKJPYRNKOW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750453,6714,""InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1"",InChI,1D,N,Y
+2750455,6714,NSRJSISNDPOJOP-CZUORRHYSA-N,InChIKey,1D,N,Y
+2750454,6714,[H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc(OC)ccc21,SMILES,1D,N,Y
+2750457,6731,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2750456,6731,""InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1"",InChI,1D,N,Y
+2750458,6731,QWIZNVHXZXRPDR-WSCXOGSTSA-N,InChIKey,1D,N,Y
+2750461,6746,ZJTLZYDQJHKRMQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750460,6746,Cc1cc(O)c2ccccc2c1O,SMILES,1D,N,Y
+2750459,6746,""InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3"",InChI,1D,N,Y
+2750463,6750,YGWKXXYGDYYFJU-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2750464,6750,""InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1"",InChI,1D,N,Y
+2750462,6750,C[C@@H]1CCc2c(C)coc2C1,SMILES,1D,N,Y
+2750465,6820,""InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3"",InChI,1D,N,Y
+2750466,6820,HNJJXZKZRAWDPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750467,6820,CN(C)CCN(Cc1cccs1)c1ccccn1,SMILES,1D,N,Y
+2750468,6835,UHXUZOCRWCRNSJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750469,6835,CNC(=O)ON=C(C)SC,SMILES,1D,N,Y
+2750470,6835,""InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)"",InChI,1D,N,Y
+2750471,6908,NFACJZMKEDPNKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750472,6908,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,SMILES,1D,N,Y
+2750473,6908,""InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3"",InChI,1D,N,Y
+2750475,6980,QVCMHGGNRFRMAD-XFGHUUIASA-N,InChIKey,1D,N,Y
+2750474,6980,""InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1"",InChI,1D,N,Y
+2750476,6980,[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@]23[H],SMILES,1D,N,Y
+2750477,7219,""InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)"",InChI,1D,N,Y
+2750478,7219,BBXRRTJNJCPGBU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750439,6447,ANMYAHDLKVNJJO-LTCKWSDVSA-M,InChIKey,1D,N,Y
+2750479,7219,CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1,SMILES,1D,N,Y
+2750482,7455,[H+].[Cl-].O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45,SMILES,1D,N,Y
+2750480,7455,YZLZPSJXMWGIFH-BCXQGASESA-N,InChIKey,1D,N,Y
+2750481,7455,""InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1"",InChI,1D,N,Y
+2750485,7521,DSOOGBGKEWZRIH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750483,7521,""InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3"",InChI,1D,N,Y
+2750484,7521,CN(C)C1CSSC1,SMILES,1D,N,Y
+2750487,7576,Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,SMILES,1D,N,Y
+2750488,7576,""InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H"",InChI,1D,N,Y
+2750486,7576,KPMKNHGAPDCYLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750489,7627,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,SMILES,1D,N,Y
+2750491,7627,""InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1"",InChI,1D,N,Y
+2750490,7627,VIKNJXKGJWUCNN-XGXHKTLJSA-N,InChIKey,1D,N,Y
+2750497,7798,VSZGPKBBMSAYNT-RRFJBIMHSA-N,InChIKey,1D,N,Y
+2750496,7798,""InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1"",InChI,1D,N,Y
+2750495,7798,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,SMILES,1D,N,Y
+2750498,7799,PGZUMBJQJWIWGJ-ONAKXNSWSA-N,InChIKey,1D,N,Y
+2748101,50859,Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C,SMILES,1D,N,Y
+2748100,50859,NAVMQTYZDKMPEU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748102,50859,""InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)"",InChI,1D,N,Y
+2748103,50867,""InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)"",InChI,1D,N,Y
+2748104,50867,CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O,SMILES,1D,N,Y
+2748105,50867,KPSRODZRAIWAKH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748106,50886,InChI=1S/2S.Sn,InChI,1D,N,Y
+2748108,50886,S=[Sn]=S,SMILES,1D,N,Y
+2748107,50886,ALRFTTOJSPMYSY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748109,50922,""InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1"",InChI,1D,N,Y
+2748110,50922,C1=CC=CC=C1S(CCC2=CC3=C(C=C2)NC=C3C[C@@H]4N(CCC4)C)(=O)=O,SMILES,1D,N,Y
+2748111,50922,PWVXXGRKLHYWKM-LJQANCHMSA-N,InChIKey,1D,N,Y
+2748112,50944,""InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m0/s1"",InChI,1D,N,Y
+2748113,50944,ZLULUXWJVBHEMS-FNEOHHHZSA-N,InChIKey,1D,N,Y
+2748114,50944,C\C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1,SMILES,1D,N,Y
+2748117,50972,Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1,SMILES,1D,N,Y
+2748116,50972,""InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1"",InChI,1D,N,Y
+2748115,50972,QXDMVWOCXHMTPE-XINAWCOVSA-N,InChIKey,1D,N,Y
+2748098,50854,[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC,SMILES,1D,N,Y
+2748119,51007,OC1C=CC=C(C=C)C1O,SMILES,1D,N,Y
+2748120,51007,VQKKVCTZENPFCZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748118,51007,""InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2"",InChI,1D,N,Y
+2748126,51046,ZFIVKAOQEXOYFY-ZXZARUISSA-N,InChIKey,1D,N,Y
+2748125,51046,""InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+"",InChI,1D,N,Y
+2748124,51046,C1O[C@H]1[C@@H]1CO1,SMILES,1D,N,Y
+2748127,51048,C1O[C@H]1[C@H]1CO1,SMILES,1D,N,Y
+2748128,51048,""InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1"",InChI,1D,N,Y
+2748129,51048,ZFIVKAOQEXOYFY-QWWZWVQMSA-N,InChIKey,1D,N,Y
+2748130,51051,""InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)"",InChI,1D,N,Y
+2748131,51051,[H]C(=O)CCCNCCCNC(C)=O,SMILES,1D,N,Y
+2748132,51051,VYYITLJUFOHZTF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748134,51054,HPMRFMKYPGXPEP-JTQLQIEISA-N,InChIKey,1D,N,Y
+2748135,51054,O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2,SMILES,1D,N,Y
+2748133,51054,""InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m0/s1"",InChI,1D,N,Y
+2748137,51059,""InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1"",InChI,1D,N,Y
+2748138,51059,AYOLELPCNDVZKZ-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2748136,51059,O[C@H](CC(O)=O)c1ccccc1,SMILES,1D,N,Y
+2748140,51078,LGIFCELMJBBHMO-SGQFWHNCSA-N,InChIKey,1D,N,Y
+2748141,51078,""InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1"",InChI,1D,N,Y
+2748139,51078,CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2748142,51079,CSc1nc(N)nc(NC(C)(C)C)n1,SMILES,1D,N,Y
+2748144,51079,MWWBDLRPMWTLRX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748143,51079,""InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)"",InChI,1D,N,Y
+2748147,51107,F[B-]1(F)n2cccc2C=C2C=CC=[N+]12,SMILES,1D,N,Y
+2748145,51107,InChI=1S/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H,InChI,1D,N,Y
+2748146,51107,GUHHEAYOTAJBPT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748149,51114,[S--].[Cu+].[Cu+],SMILES,1D,N,Y
+2748150,51114,InChI=1S/2Cu.S/q2*+1;-2,InChI,1D,N,Y
+2748148,51114,AQMRBJNRFUQADD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748153,51137,""InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3"",InChI,1D,N,Y
+2748151,51137,CN1CCN2C(C1)c1ccccc1Cc1ccccc21,SMILES,1D,N,Y
+2748152,51137,UEQUQVLFIPOEMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748154,51159,[*][C-]([*])[N+](\[*])=C(\[*])[*],SMILES,1D,N,Y
+2748157,51171,FCAMXFIJXPLMPH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748155,51171,InChI=1S/H6O9Si6/c1-10-4-12-2-13-5-11(1)7-15(9-13)3-14(6-10)8-12/h10-15H,InChI,1D,N,Y
+2748156,51171,[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O1,SMILES,1D,N,Y
+2748158,51208,[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1,SMILES,1D,N,Y
+2748160,51208,""InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1"",InChI,1D,N,Y
+2748159,51208,BWWVAEOLVKTZFQ-NTZNESFSSA-N,InChIKey,1D,N,Y
+2748161,51224,""InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4"",InChI,1D,N,Y
+2748917,57579,OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2748921,57595,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2748922,57595,[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O,SMILES,1D,N,Y
+2748920,57595,HNDVDQJCIGZPNO-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2748924,57598,VKRKVLLLTIHDEF-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2748925,57598,""InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1"",InChI,1D,N,Y
+2748923,57598,C[NH+]1CCc2ccccc2C1Cc1ccccc1,SMILES,1D,N,Y
+2748928,57607,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C,SMILES,1D,N,Y
+2748927,57607,""InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1"",InChI,1D,N,Y
+2748926,57607,XGECXLDCKVMKRN-KPBLUZLMSA-M,InChIKey,1D,N,Y
+2748931,57663,""InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2-"",InChI,1D,N,Y
+2748930,57663,KYSQDMNDMYECNZ-RQOWECAXSA-K,InChIKey,1D,N,Y
+2748929,57663,Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O,SMILES,1D,N,Y
+2748932,57673,LTFMZDNNPPEQNG-KVQBGUIXSA-L,InChIKey,1D,N,Y
+2748934,57673,""InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2748933,57673,Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1,SMILES,1D,N,Y
+2748935,57682,""InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1"",InChI,1D,N,Y
+2748937,57682,YOOVTUPUBVHMPG-LODYRLCVSA-O,InChIKey,1D,N,Y
+2748936,57682,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12,SMILES,1D,N,Y
+2748940,57693,PPQRONHOSHZGFQ-WDCZJNDASA-L,InChIKey,1D,N,Y
+2748938,57693,[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2748939,57693,""InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1"",InChI,1D,N,Y
+2748942,57719,QIVBCDIJIAJPQS-SECBINFHSA-N,InChIKey,1D,N,Y
+2748941,57719,[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2748943,57719,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1"",InChI,1D,N,Y
+2748945,57720,""InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2748946,57720,OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2748944,57720,YXJDFQJKERBOBM-TXICZTDVSA-L,InChIKey,1D,N,Y
+2748949,57727,[O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2748948,57727,RGBIJPWAWLXPOC-XUJYPJAKSA-I,InChIKey,1D,N,Y
+2748947,57727,""InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24-,25+,26-,27-/m0/s1"",InChI,1D,N,Y
+2748952,57730,XJNPNXSISMKQEX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748950,57730,C1(=CC=C(C=C1O)[N+]([O-])=O)[O-],SMILES,1D,N,Y
+2748951,57730,""InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1"",InChI,1D,N,Y
+2748955,57743,NC(=O)NCCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2748954,57743,""InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1"",InChI,1D,N,Y
+2748953,57743,RHGKLRLOHDJJDR-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2748956,57757,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1"",InChI,1D,N,Y
+2748957,57757,C[C@H](O)[C@@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2748958,57757,AYFVYJQAPQTCCC-STHAYSLISA-N,InChIKey,1D,N,Y
+2748960,57760,[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O,SMILES,1D,N,Y
+2748961,57760,QGWDYPREORDRIT-LPXJIFNVSA-M,InChIKey,1D,N,Y
+2748959,57760,""InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1"",InChI,1D,N,Y
+2748962,57761,""InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1"",InChI,1D,N,Y
+2748964,57761,NHZMQXZHNVQTQA-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2748963,57761,Cc1ncc(CO)c(C[NH3+])c1O,SMILES,1D,N,Y
+2748967,57763,WOJQWDNWUNSRTA-MSGMIQHVSA-L,InChIKey,1D,N,Y
+2748966,57763,[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO,SMILES,1D,N,Y
+2748965,57763,""InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1"",InChI,1D,N,Y
+2748968,57764,QIIZYFWCULOBMW-GBNDHIKLSA-L,InChIKey,1D,N,Y
+2748970,57764,""InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1"",InChI,1D,N,Y
+2748969,57764,CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2748973,57772,CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O,SMILES,1D,N,Y
+2748972,57772,KBOJOGQFRVVWBH-ZETCQYMHSA-M,InChIKey,1D,N,Y
+2749700,60223,UZOKZJFZUWONIM-NWJDGMQSSA-N,InChIKey,1D,N,Y
+2749699,60223,""InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)16-12-13-29-74-58(100)39-17-19-40(20-18-39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-14-10-9-11-15-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-11,14-15,17-20,33-36,41-47,54-56,87H,8,12-13,16,21-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1"",InChI,1D,N,Y
+2749698,60223,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2749701,60261,O=C1CCC(=O)N2CCCCCNC(=O)CCC(=O)N3CCCCCNC(=O)CCC(=O)N(CCCCCN1)O[Fe](O2)O3,SMILES,1D,N,Y
+2749705,60269,ILRVASBWNRYBFD-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2749706,60269,""InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3"",InChI,1D,N,Y
+2749704,60269,O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O,SMILES,1D,N,Y
+2749707,60278,""InChI=1S/C9H10BrNO/c1-11(2)9-4-3-7(6-12)5-8(9)10/h3-6H,1-2H3"",InChI,1D,N,Y
+2749708,60278,CN(C)c1ccc(C=O)cc1Br,SMILES,1D,N,Y
+2749709,60278,VWOYSIGIEVHTRQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749712,60288,C(=O)(O)[C@@H](O)[C@H]([C@@H]([C@@H](O)C([H])=O)OS(=O)(=O)O)O,SMILES,1D,N,Y
+2749697,60221,""InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)20-14-15-29-74-58(100)39-18-12-13-19-40(39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-16-10-9-11-17-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-13,16-19,33-36,41-47,54-56,87H,8,14-15,20-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1"",InChI,1D,N,Y
+2749711,60288,DLJXFFATZRGSBR-SKNVOMKLSA-N,InChIKey,1D,N,Y
+2749710,60288,""InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1"",InChI,1D,N,Y
+2749715,60298,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O,SMILES,1D,N,Y
+2749713,60298,IXWNIYCPCRHGAE-AOSOVIHDSA-N,InChIKey,1D,N,Y
+2749714,60298,""InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14+/m1/s1"",InChI,1D,N,Y
+2749718,60305,""InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18-/t20-,21-,22-,23-,25-,26-/m0/s1"",InChI,1D,N,Y
+2749716,60305,JCZWRYDTPWMMKC-PJAPCDKUSA-N,InChIKey,1D,N,Y
+2749717,60305,[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1,SMILES,1D,N,Y
+2749719,60307,O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H],SMILES,1D,N,Y
+2749721,60307,""InChI=1S/C93H158N5O78P/c1-19(107)97-35-42(122)39(119)30(13-105)155-79(35)168-73-51(131)49(129)63(24(111)9-101)160-87(73)153-17-32-41(121)43(123)36(98-34(116)6-95)80(157-32)166-71-58(138)75(170-88-74(52(132)50(130)64(161-88)25(112)10-102)169-84-56(136)46(126)48(128)62(159-84)23(110)8-100)89(172-77(71)78(141)142)165-70-57(137)68(33(176-177(148,149)154-3-2-94)18-152-82-54(134)45(125)47(127)61(158-82)22(109)7-99)163-85(59(70)139)167-72-60(140)86(162-66(27(114)12-104)76(72)171-83-55(135)44(124)40(120)31(14-106)156-83)164-69-29(173-93(91(145)146)4-21(108)38(118)65(175-93)26(113)11-103)5-92(147,90(143)144)174-67(69)28(115)16-151-81-53(133)37(117)20(96)15-150-81/h20-33,35-77,79-89,99-106,108-115,117-140,147H,2-18,94-96H2,1H3,(H,97,107)(H,98,116)(H,141,142)(H,143,144)(H,145,146)(H,148,149)/t20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+,33-,35+,36+,37-,38+,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54-,55+,56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75+,76+,77-,79+,80+,81+,82-,83-,84+,85+,86+,87-,88+,89-,92+,93+/m0/s1"",InChI,1D,N,Y
+2749720,60307,VFCZDQUXZIATHC-UOIHODNYSA-N,InChIKey,1D,N,Y
+2749722,60319,""InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/p+1/t27-/m1/s1"",InChI,1D,N,Y
+2749723,60319,[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2749724,60319,RKIDALSACBQVTN-HHHXNRCGSA-O,InChIKey,1D,N,Y
+2749725,60323,C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(*)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(CO)=O)O)C(O)=O)O)O)O,SMILES,1D,N,Y
+2750499,7799,""InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1"",InChI,1D,N,Y
+2750500,7799,OP(O)(O)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,SMILES,1D,N,Y
+2750502,7820,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2,SMILES,1D,N,Y
+2750503,7820,QSLJIVKCVHQPLV-PEMPUTJUSA-N,InChIKey,1D,N,Y
+2750501,7820,""InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2750504,7823,""InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)"",InChI,1D,N,Y
+2750506,7823,ADIMAYPTOBDMTL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750505,7823,OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,SMILES,1D,N,Y
+2750509,8024,[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC,SMILES,1D,N,Y
+2750507,8024,IPVQLZZIHOAWMC-QXKUPLGCSA-N,InChIKey,1D,N,Y
+2750508,8024,""InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1"",InChI,1D,N,Y
+2750511,8055,RXGJTUSBYWCRBK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750510,8055,""InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1"",InChI,1D,N,Y
+2750512,8055,COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12,SMILES,1D,N,Y
+2750515,8200,IBBMAWULFFBRKK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750514,8200,NC(=O)c1ccccn1,SMILES,1D,N,Y
+2750513,8200,""InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)"",InChI,1D,N,Y
+2750517,8249,QYSPLQLAKJAUJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750516,8249,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,SMILES,1D,N,Y
+2750518,8249,""InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)"",InChI,1D,N,Y
+2750521,8277,""InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1"",InChI,1D,N,Y
+2750520,8277,VJILEYKNALCDDV-OIISXLGYSA-N,InChIKey,1D,N,Y
+2750519,8277,[H][C@@]12CCc3ccc(O)cc3[C@@]1(C)CCC[C@]2(C)C(O)=O,SMILES,1D,N,Y
+2750523,8356,FASDKYOPVNHBLU-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2750524,8356,CCCN[C@H]1CCc2nc(N)sc2C1,SMILES,1D,N,Y
+2750522,8356,""InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1"",InChI,1D,N,Y
+2750527,8378,OIGNJSKKLXVSLS-VWUMJDOOSA-N,InChIKey,1D,N,Y
+2750526,8378,""InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2750525,8378,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO,SMILES,1D,N,Y
+2750529,8386,JWMFYGXQPXQEEM-WZBAXQLOSA-N,InChIKey,1D,N,Y
+2750530,8386,""InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2750528,8386,[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2750532,8448,WYDUSKDSKCASEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750531,8448,OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1,SMILES,1D,N,Y
+2750533,8448,""InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2"",InChI,1D,N,Y
+2750536,8473,CCCS,SMILES,1D,N,Y
+2750535,8473,""InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3"",InChI,1D,N,Y
+2750534,8473,SUVIGLJNEAMWEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750537,8474,KJRCEJOSASVSRA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750538,8474,CC(C)S,SMILES,1D,N,Y
+2750539,8474,""InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3"",InChI,1D,N,Y
+2750541,8492,UGVNGSMLNPWNNA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750540,8492,""InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H"",InChI,1D,N,Y
+2750542,8492,[H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1,SMILES,1D,N,Y
+2750545,8498,[H+].[Cl-].CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1,SMILES,1D,N,Y
+2750543,8498,QMQBBUPJKANITL-MYXGOWFTSA-N,InChIKey,1D,N,Y
+2750544,8498,""InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1"",InChI,1D,N,Y
+2750546,8499,CC(C)NCC(O)COc1cccc2ccccc12,SMILES,1D,N,Y
+2750547,8499,""InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3"",InChI,1D,N,Y
+2750548,8499,AQHHHDLHHXJYJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750550,8673,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,SMILES,1D,N,Y
+2750551,8673,""InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)"",InChI,1D,N,Y
+2750549,8673,WKSAUQYGYAYLPV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750552,8707,OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12,SMILES,1D,N,Y
+2750554,8707,URKOMYMAXPYINW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750553,8707,""InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2"",InChI,1D,N,Y
+2750557,8802,ZTVQQQVZCWLTDF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750556,8802,""InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3"",InChI,1D,N,Y
+2750555,8802,CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC,SMILES,1D,N,Y
+2750560,8885,OYTJKRAYGYRUJK-FMCCZJBLSA-M,InChIKey,1D,N,Y
+2750559,8885,[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1,SMILES,1D,N,Y
+2748163,51224,GRRMZXFOOGQMFA-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2748166,51225,""InChI=1S/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2748165,51225,ULHRKLSNHXXJLO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748164,51225,[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12,SMILES,1D,N,Y
+2748167,51259,JRLFRFTXXMZSND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748169,51259,C1NNC=N1,SMILES,1D,N,Y
+2748168,51259,""InChI=1S/C2H5N3/c1-3-2-5-4-1/h1,5H,2H2,(H,3,4)"",InChI,1D,N,Y
+2748171,51284,CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2748172,51284,""InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/t5-,6-/m1/s1"",InChI,1D,N,Y
+2748170,51284,XBUYIELOLLPBOC-PHDIDXHHSA-N,InChIKey,1D,N,Y
+2748174,51309,NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2748175,51309,""InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/t6-/m0/s1"",InChI,1D,N,Y
+2748173,51309,ZSZFGMMEPZVGMH-LURJTMIESA-N,InChIKey,1D,N,Y
+2748177,51312,XWPBBHHZDYSYMS-ZXRVKKJVSA-N,InChIKey,1D,N,Y
+2748176,51312,OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2748178,51312,""InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1"",InChI,1D,N,Y
+2748181,51325,""InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2"",InChI,1D,N,Y
+2748179,51325,KXYAVSFOJVUIHT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748180,51325,C=Cc1ccc2ccccc2c1,SMILES,1D,N,Y
+2748182,51341,""InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2748184,51341,XYJPSQPVCBNZHT-TUKYSRJDSA-N,InChIKey,1D,N,Y
+2748183,51341,CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2748186,51345,[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1,SMILES,1D,N,Y
+2748185,51345,""InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2"",InChI,1D,N,Y
+2748187,51345,JUHORIMYRDESRB-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2748190,51355,BPLBGHOLXOTWMN-MBNYWOFBSA-M,InChIKey,1D,N,Y
+2748189,51355,""InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1"",InChI,1D,N,Y
+2748188,51355,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2748191,51356,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O,SMILES,1D,N,Y
+2748194,51360,[H]C(=O)C1CN1C(C)C,SMILES,1D,N,Y
+2748192,51360,RHDNNKQDLVQQLJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748193,51360,""InChI=1S/C6H11NO/c1-5(2)7-3-6(7)4-8/h4-6H,3H2,1-2H3"",InChI,1D,N,Y
+2748162,51224,[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12,SMILES,1D,N,Y
+2748195,51364,WFPIAZLQTJBIFN-DVZOWYKESA-N,InChIKey,1D,N,Y
+2748196,51364,OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(Cl)cc23)CC1,SMILES,1D,N,Y
+2748197,51364,""InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-"",InChI,1D,N,Y
+2748198,51368,""InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)"",InChI,1D,N,Y
+2748200,51368,KSMAGQUYOIHWFS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748199,51368,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,SMILES,1D,N,Y
+2748203,51380,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,SMILES,1D,N,Y
+2748202,51380,HCFDWZZGGLSKEP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748201,51380,""InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3"",InChI,1D,N,Y
+2748204,51383,InChI=1S/CH/h1H,InChI,1D,N,Y
+2748205,51383,[CH],SMILES,1D,N,Y
+2748206,51383,VRLIPUYDFBXWCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748207,51411,c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c1c2c3c(c9c%101)c1c4c5c6c7c81,SMILES,1D,N,Y
+2748208,51411,BEWSIRCXMVBNRU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748209,51411,InChI=1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H,InChI,1D,N,Y
+2748212,51433,[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%23[H])[C@]6([H])[C@@]7%22[H])[C@]8([H])[C@@]9%21[H])[C@]%10([H])[C@@]%11%20[H])[C@]%12([H])[C@@]%13%19[H])[C@]%14([H])[C@@]%15%18[H])[C@]%16([H])[C@@]%173[H],SMILES,1D,N,Y
+2748211,51433,CONWISUOKHSUDR-LBCLZKRDSA-N,InChIKey,1D,N,Y
+2748210,51433,""InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-"",InChI,1D,N,Y
+2748975,57794,Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1,SMILES,1D,N,Y
+2748976,57794,HAAZLUGHYHWQIW-KVQBGUIXSA-K,InChIKey,1D,N,Y
+2748979,57801,AZSFNUJOCKMOGB-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2748978,57801,""InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3"",InChI,1D,N,Y
+2748977,57801,[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1,SMILES,1D,N,Y
+2748980,57805,""InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1"",InChI,1D,N,Y
+2748981,57805,CC(=O)N[C@@H](CCC[NH3+])C([O-])=O,SMILES,1D,N,Y
+2748982,57805,JRLGPAXAGHMNOL-LURJTMIESA-N,InChIKey,1D,N,Y
+2748983,57807,""InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1"",InChI,1D,N,Y
+2748985,57807,C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+],SMILES,1D,N,Y
+2748984,57807,FUUMLYWEEZBCQR-FMASKQBNSA-M,InChIKey,1D,N,Y
+2748988,57811,""InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3"",InChI,1D,N,Y
+2748987,57811,[NH3+]CCCC[NH2+]CCCC[NH3+],SMILES,1D,N,Y
+2748986,57811,UODZHRGDSPLRMD-UHFFFAOYSA-Q,InChIKey,1D,N,Y
+2748990,57820,[NH3+][C@@H](CCCCNO)C([O-])=O,SMILES,1D,N,Y
+2748991,57820,""InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2748989,57820,FZQOIMPLZAYIKU-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2748992,57837,""InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15?/m1/s1"",InChI,1D,N,Y
+2748993,57837,PSXWNITXWWECNY-SRPWTXKTSA-L,InChIKey,1D,N,Y
+2748994,57837,C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2748997,57841,""InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3"",InChI,1D,N,Y
+2748995,57841,Cc1ncc(COP([O-])(=O)OP([O-])([O-])=O)c(N)n1,SMILES,1D,N,Y
+2748996,57841,AGQJQCFEPUVXNK-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2748999,57854,""InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1"",InChI,1D,N,Y
+2749000,57854,[H]C(=O)CCCNC(N)=[NH2+],SMILES,1D,N,Y
+2748998,57854,VCOFTLCIPLEZKE-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749003,57863,KMSFWBYFWSKGGR-RQWOTHMISA-L,InChIKey,1D,N,Y
+2749001,57863,""InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1"",InChI,1D,N,Y
+2749002,57863,[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2749004,57876,WVIMUEUQJFPNDK-PEBGCTIMSA-M,InChIKey,1D,N,Y
+2749006,57876,""InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1"",InChI,1D,N,Y
+2749005,57876,Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2749008,57879,""InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1"",InChI,1D,N,Y
+2749009,57879,NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2749007,57879,CEVQXWMPODOBRM-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2749011,57900,""InChI=1S/C10H5N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-4,13H/q-1"",InChI,1D,N,Y
+2749010,57900,Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1,SMILES,1D,N,Y
+2749012,57900,STZAIUOSQGEONE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749014,57905,C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H],SMILES,1D,N,Y
+2749013,57905,""InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1"",InChI,1D,N,Y
+2749015,57905,CZWCKYRVOZZJNM-USOAJAOKSA-M,InChIKey,1D,N,Y
+2749017,57916,COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O,SMILES,1D,N,Y
+2749016,57916,YSZSVGFMAJXGMQ-FRICUITQSA-M,InChIKey,1D,N,Y
+2748971,57772,""InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1"",InChI,1D,N,Y
+2749018,57916,""InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+"",InChI,1D,N,Y
+2749019,57918,ZMRGXEJKZPRBPJ-SYQHCUMBSA-L,InChIKey,1D,N,Y
+2749021,57918,""InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1"",InChI,1D,N,Y
+2749020,57918,Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C,SMILES,1D,N,Y
+2748974,57794,""InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2749023,57931,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2749022,57931,SDMADEZQMYCSNO-TYASJMOZSA-L,InChIKey,1D,N,Y
+2749024,57931,""InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1"",InChI,1D,N,Y
+2749728,60342,Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O,SMILES,1D,N,Y
+2749727,60342,""InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4"",InChI,1D,N,Y
+2749732,60347,""InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)5-11(13(26)15(33-18)10(24)7-21)32-19(17(29)30)4-8(22)12(25)14(34-19)9(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1"",InChI,1D,N,Y
+2749730,60347,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2749731,60347,JCISNAXPTBLTKI-XRXFFOJZSA-N,InChIKey,1D,N,Y
+2749733,60348,CDOZDBSBBXSXLB-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2749734,60348,N1(C2=C(SC3=C1C=CC=C3)C=CC=C2)C[C@H](N(CC)CC)C,SMILES,1D,N,Y
+2749735,60348,""InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1"",InChI,1D,N,Y
+2749736,60353,CC(=O)OC(COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2749738,60354,""InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1"",InChI,1D,N,Y
+2749739,60354,HAPOVYFOVVWLRS-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2749737,60354,CC[C@]1(C)CC(=O)NC1=O,SMILES,1D,N,Y
+2749741,60355,""InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1"",InChI,1D,N,Y
+2749740,60355,CC[C@@]1(C)CC(=O)NC1=O,SMILES,1D,N,Y
+2749742,60355,HAPOVYFOVVWLRS-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2749743,60361,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC,SMILES,1D,N,Y
+2749744,60361,""InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1"",InChI,1D,N,Y
+2749745,60361,MEAZTWJVOWHKJM-CIAPRIGGSA-N,InChIKey,1D,N,Y
+2749746,60371,""InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1"",InChI,1D,N,Y
+2749747,60371,C=12NC=3C(=CC=CC3C1CCO[C@]2(CC(=O)O)CC)CC,SMILES,1D,N,Y
+2749748,60371,NNYBQONXHNTVIJ-KRWDZBQOSA-N,InChIKey,1D,N,Y
+2749749,60377,Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2749750,60377,""InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2749751,60377,IERHLVCPSMICTF-XVFCMESISA-L,InChIKey,1D,N,Y
+2749753,60396,""InChI=1S/C71H126N4O19/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(83-8)44-55(76)74-54(43-52-40-37-36-38-41-52)67(81)75-56(48(4)90-69-58(78)62(86-11)57(77)49(5)91-69)68(82)73-47(3)66(80)72-46(2)45-89-71-65(64(88-13)61(85-10)51(7)93-71)94-70-59(79)63(87-12)60(84-9)50(6)92-70/h36-38,40-41,46-51,53-54,56-65,69-71,77-79H,14-35,39,42-45H2,1-13H3,(H,72,80)(H,73,82)(H,74,76)(H,75,81)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57+,58+,59+,60-,61-,62+,63-,64+,65+,69+,70-,71+/m0/s1"",InChI,1D,N,Y
+2749752,60396,HRBWUARLSNGYHF-XYHCJKABSA-N,InChIKey,1D,N,Y
+2749754,60396,CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC,SMILES,1D,N,Y
+2749756,60397,CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OS(O)(=O)=O)OC,SMILES,1D,N,Y
+2749755,60397,UBHUOEFGFFZQAC-LPVGFSBYSA-N,InChIKey,1D,N,Y
+2749757,60397,""InChI=1S/C63H112N4O18S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-39-49(77-7)41-51(68)66-50(40-48-37-34-33-35-38-48)60(72)67-52(45(4)82-62-54(70)56(79-9)53(69)46(5)83-62)61(73)65-44(3)59(71)64-43(2)42-81-63-58(85-86(74,75)76)57(80-10)55(78-8)47(6)84-63/h33-35,37-38,43-47,49-50,52-58,62-63,69-70H,11-32,36,39-42H2,1-10H3,(H,64,71)(H,65,73)(H,66,68)(H,67,72)(H,74,75,76)/t43-,44+,45+,46-,47-,49?,50+,52+,53+,54+,55-,56+,57+,58+,62+,63+/m0/s1"",InChI,1D,N,Y
+2749758,60404,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2749760,60404,SNPQGCDJHZAVOB-SOMABOLJSA-N,InChIKey,1D,N,Y
+2749759,60404,""InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48?/m0/s1"",InChI,1D,N,Y
+2749761,60407,""InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45-,46-,47+,48?/m0/s1"",InChI,1D,N,Y
+2749763,60407,SNPQGCDJHZAVOB-LUUMFRNDSA-N,InChIKey,1D,N,Y
+2749762,60407,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2749766,60416,""InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1"",InChI,1D,N,Y
+2749726,60324,[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(C)=O)O[C@H]4[C@H]([C@H](O[C@@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(*)=O)[C@@H]([C@H]5O)O)CO)[C@@H]4O)CO)O)CO,SMILES,1D,N,Y
+2749729,60342,LCAXMKQKEYTFDM-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2750558,8885,""InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1"",InChI,1D,N,Y
+2750563,8907,""InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1"",InChI,1D,N,Y
+2750561,8907,CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2750562,8907,ABTRFGSPYXCGMR-AXXBKCDFSA-N,InChIKey,1D,N,Y
+2750564,9169,URWAJWIAIPFPJE-YFMIWBNJSA-N,InChIKey,1D,N,Y
+2750566,9169,""InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1"",InChI,1D,N,Y
+2750565,9169,CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O,SMILES,1D,N,Y
+2750567,9279,""InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-"",InChI,1D,N,Y
+2750568,9279,N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O,SMILES,1D,N,Y
+2750569,9279,JOZGBZPOJJCPEP-FAEUDGQSSA-N,InChIKey,1D,N,Y
+2750572,9330,IIACRCGMVDHOTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750571,9330,NS(O)(=O)=O,SMILES,1D,N,Y
+2750570,9330,""InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)"",InChI,1D,N,Y
+2750574,9332,""InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2750573,9332,JLKIGFTWXXRPMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750575,9332,C=1(C=CC(=CC1)N)S(NC=2C=C(ON2)C)(=O)=O,SMILES,1D,N,Y
+2750576,9437,Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2,SMILES,1D,N,Y
+2750578,9437,LYPFDBRUNKHDGX-LWQDQPMZSA-N,InChIKey,1D,N,Y
+2750577,9437,""InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-"",InChI,1D,N,Y
+2750580,9464,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCCCCC,SMILES,1D,N,Y
+2750581,9464,VOCBWIIFXDYGNZ-IXKNJLPQSA-N,InChIKey,1D,N,Y
+2750579,9464,""InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1"",InChI,1D,N,Y
+2750583,9470,ULHJWHCSSAEMLW-UEVCKROQSA-N,InChIKey,1D,N,Y
+2750584,9470,""InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1"",InChI,1D,N,Y
+2750582,9470,COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C,SMILES,1D,N,Y
+2750587,9544,XCTYLCDETUVOIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750585,9544,""InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3"",InChI,1D,N,Y
+2750586,9544,CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1,SMILES,1D,N,Y
+2750589,9635,""InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-"",InChI,1D,N,Y
+2750588,9635,XFCLJVABOIYOMF-QPLCGJKRSA-N,InChIKey,1D,N,Y
+2750590,9635,CN(C)CCOc1ccc(cc1)C(\c1ccccc1)=C(\CCCl)c1ccccc1,SMILES,1D,N,Y
+2750593,9654,PHLBKPHSAVXXEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750591,9654,""InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2"",InChI,1D,N,Y
+2750592,9654,Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1,SMILES,1D,N,Y
+2750596,9662,MZHROOGPARRVHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750595,9662,InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H,InChI,1D,N,Y
+2750594,9662,C#CC#CC#C,SMILES,1D,N,Y
+2750598,9672,""InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1"",InChI,1D,N,Y
+2750597,9672,GOENJWUGVSLZDQ-NCLHDQKXSA-N,InChIKey,1D,N,Y
+2750599,9672,[H][C@@]12[C@@H](CCN1CC=C2COC(=O)C(\CO)=C/C)OC(=O)C(\C)=C/C,SMILES,1D,N,Y
+2750600,9698,""InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1"",InChI,1D,N,Y
+2750601,9698,FZQFCXBBPNGZEI-QZHPCCELSA-N,InChIKey,1D,N,Y
+2750602,9698,[H][C@]12CC(=O)[C@]3(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@]13C[C@H](C(C)=C)C2(C)C,SMILES,1D,N,Y
+2750604,9738,""InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3"",InChI,1D,N,Y
+2750603,9738,CC(CN(C)C)CN1c2ccccc2CCc2ccccc12,SMILES,1D,N,Y
+2750605,9738,ZSCDBOWYZJWBIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750608,9752,""InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3"",InChI,1D,N,Y
+2750610,9752,CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2750609,9752,BYKYTXUAKJDVPV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750612,9776,CC(=O)O[C@H]1C\C(C)=C\CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12,SMILES,1D,N,Y
+2750611,9776,UPNVKIZABMRHNR-DUUXJKDPSA-N,InChIKey,1D,N,Y
+2750613,9776,""InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1"",InChI,1D,N,Y
+2748215,51436,[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1.[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H],SMILES,1D,N,Y
+2748214,51436,OSXRTFYXDINGDM-YBQCJDBMSA-L,InChIKey,1D,N,Y
+2748213,51436,""InChI=1S/C42H42N28O14.C6H14N2.C2H2O4.Pt/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h15-28H,1-14H2;5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;;+2/p-2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+;5-,6-;;/m.1../s1"",InChI,1D,N,Y
+2748217,51460,""InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1"",InChI,1D,N,Y
+2748216,51460,SHUZZAXJEJPUGA-CCUNJIBTSA-N,InChIKey,1D,N,Y
+2748218,51460,C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,SMILES,1D,N,Y
+2748220,51468,BLHLJVCOVBYQQS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748219,51468,[Li]CC,SMILES,1D,N,Y
+2748221,51468,""InChI=1S/C2H5.Li/c1-2;/h1H2,2H3;"",InChI,1D,N,Y
+2748222,51469,MZRVEZGGRBJDDB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748223,51469,[Li]CCCC,SMILES,1D,N,Y
+2748224,51469,""InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;"",InChI,1D,N,Y
+2748227,51490,Cl[Mg]c1ccccc1,SMILES,1D,N,Y
+2748226,51490,GQONLASZRVFGHI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748225,51490,InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1,InChI,1D,N,Y
+2748228,51508,CN1CCN(C)C1=[Rh]1234(C#[O])C5C1C2C3C45,SMILES,1D,N,Y
+2748229,51508,""InChI=1S/C5H10N2.C5H5.CO.Rh/c1-6-3-4-7(2)5-6;1-2-4-5-3-1;1-2;/h3-4H2,1-2H3;1-5H;;"",InChI,1D,N,Y
+2748230,51508,QFYVNJDIDAQHEC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748233,51510,O[C@H](C(=O)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2748232,51510,""InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1"",InChI,1D,N,Y
+2748231,51510,ISAOCJYIOMOJEB-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2748236,51522,SLCFSGFZNRXDTH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748235,51522,Cn1ccc(cc1)=NC(=O)c1ccccc1,SMILES,1D,N,Y
+2748234,51522,""InChI=1S/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3"",InChI,1D,N,Y
+2748239,51544,DSRSEEYZGWTODH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748237,51544,OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1,SMILES,1D,N,Y
+2748238,51544,""InChI=1S/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)"",InChI,1D,N,Y
+2748242,51560,PGKNWOSSPKNVCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748240,51560,NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1,SMILES,1D,N,Y
+2748241,51560,""InChI=1S/C13H10N2O3S/c14-19(16,17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H2,14,16,17)"",InChI,1D,N,Y
+2748245,51566,SEVLWAWMCRMDAH-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2748244,51566,[Rb+].Cl[Au-](Cl)(Cl)Cl,SMILES,1D,N,Y
+2748243,51566,InChI=1S/Au.4ClH.Rb/h;4*1H;/q+3;;;;;+1/p-4,InChI,1D,N,Y
+2748246,51579,JRXXLCKWQFKACW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748247,51579,InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,InChI,1D,N,Y
+2748248,51579,c1ccc(cc1)C#Cc1ccccc1,SMILES,1D,N,Y
+2748249,51588,HMQFJYLWNWIYKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748251,51588,""InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H"",InChI,1D,N,Y
+2748250,51588,c1ccc(cc1)C#CC#Cc1ccccc1,SMILES,1D,N,Y
+2748254,51596,""InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H"",InChI,1D,N,Y
+2748252,51596,Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl,SMILES,1D,N,Y
+2748253,51596,VFNKZQNIXUFLBC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748255,51597,RZZZFXPOFKWSOB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748257,51597,""InChI=1S/C40H22N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-20H,(H2,41,42,43,44,45,46,47,48,49,50)"",InChI,1D,N,Y
+2748256,51597,c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1,SMILES,1D,N,Y
+2748258,51637,QMRIWYCCTCNABA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748259,51637,""InChI=1S/C8H5NO2/c10-6-1-2-7(11)8-5(6)3-4-9-8/h1-4,9H"",InChI,1D,N,Y
+2748260,51637,O=C1C=CC(=O)c2[nH]ccc12,SMILES,1D,N,Y
+2748262,51646,Cc1cccc(OCC2COB(O2)c2ccccc2)c1,SMILES,1D,N,Y
+2748263,51646,""InChI=1S/C16H17BO3/c1-13-6-5-9-15(10-13)18-11-16-12-19-17(20-16)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3"",InChI,1D,N,Y
+2748261,51646,FMZQKNBWZBVWKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748266,51674,GBFCRECCLKGFGJ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2748264,51674,C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2748265,51674,""InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2/p+1"",InChI,1D,N,Y
+2748269,51686,WZUVPPKBWHMQCE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748268,51686,""InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2"",InChI,1D,N,Y
+2748267,51686,Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O,SMILES,1D,N,Y
+2748272,51687,c1ccc2c(c1)ccc1c3ccccc3ccc21,SMILES,1D,N,Y
+2748270,51687,WDECIBYCCFPHNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748271,51687,InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H,InChI,1D,N,Y
+2748275,51696,LIXULBRIODGJKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749026,57942,ANWUQYTXRXCEMZ-NYABAGMLSA-K,InChIKey,1D,N,Y
+2749025,57942,""InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t17-,21-,31+;/m0./s1"",InChI,1D,N,Y
+2749030,57966,""InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)"",InChI,1D,N,Y
+2749028,57966,[NH3+]CCC([O-])=O,SMILES,1D,N,Y
+2749029,57966,UCMIRNVEIXFBKS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749031,57982,CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2749032,57989,WPAMZTWLKIDIOP-NQXXGFSBSA-M,InChIKey,1D,N,Y
+2749033,57989,OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2749034,57989,""InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1"",InChI,1D,N,Y
+2749035,57993,COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O,SMILES,1D,N,Y
+2749037,57993,BOKVLBSSPUTWLV-INIZCTEOSA-O,InChIKey,1D,N,Y
+2749036,57993,""InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1"",InChI,1D,N,Y
+2749040,57995,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749038,57995,""InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+"",InChI,1D,N,Y
+2749039,57995,NTXGVHCCXVHYCL-RDQGWRCRSA-K,InChIKey,1D,N,Y
+2749046,58005,""InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2749045,58005,NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749044,58005,VVHOUVWJCQOYGG-REOHCLBHSA-M,InChIKey,1D,N,Y
+2749047,58022,[H]C(=O)CCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2749048,58022,FYURGFQVSMALOD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749049,58022,""InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1"",InChI,1D,N,Y
+2749051,58025,QHGUCRYDKWKLMG-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749050,58025,[NH3+]CC(O)c1ccc(O)cc1,SMILES,1D,N,Y
+2749052,58025,""InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1"",InChI,1D,N,Y
+2749054,58032,""InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1"",InChI,1D,N,Y
+2749053,58032,CXCVEERYMJZMMM-DOCRCCHOSA-N,InChIKey,1D,N,Y
+2749055,58032,[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C,SMILES,1D,N,Y
+2749058,58035,""InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2749056,58035,FXXWDCNDGPHMNA-FUHDGFEASA-P,InChIKey,1D,N,Y
+2749057,58035,NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2749060,58040,ROSDSFDQCJNGOL-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749061,58040,""InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1"",InChI,1D,N,Y
+2749059,58040,C[NH2+]C,SMILES,1D,N,Y
+2749062,58043,O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*],SMILES,1D,N,Y
+2749065,58047,JOKIQGQOKXGHDV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749063,58047,""InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)"",InChI,1D,N,Y
+2749064,58047,[O-]C(=O)C1CSCC[NH2+]1,SMILES,1D,N,Y
+2749067,58067,""InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1"",InChI,1D,N,Y
+2749068,58067,[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)[O-],SMILES,1D,N,Y
+2749066,58067,HLDTVPRYVAHRIQ-BQGMYUGNSA-M,InChIKey,1D,N,Y
+2749069,58071,""InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1"",InChI,1D,N,Y
+2749027,57942,CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2,SMILES,1D,N,Y
+2749071,58071,DJDSLBVSSOQSLW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749070,58071,CCCCC(CC)COC(=O)c1ccccc1C([O-])=O,SMILES,1D,N,Y
+2749074,58077,""InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2"",InChI,1D,N,Y
+2749072,58077,GOZJYXJJQVGDOJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749073,58077,[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749077,58083,""InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2"",InChI,1D,N,Y
+2749076,58083,DHCLVCXQIBBOPH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749075,58083,OCC(CO)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749081,58090,XVOYSCVBGLVSOL-REOHCLBHSA-M,InChIKey,1D,N,Y
+2749079,58090,""InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2749080,58090,[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O,SMILES,1D,N,Y
+2749083,58093,[NH3+]C1CCOC1=O,SMILES,1D,N,Y
+2749084,58093,QJPWUUJVYOJNMH-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749082,58093,""InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1"",InChI,1D,N,Y
+2749768,60421,NOMLKAXMLRHLKP-FKDFYUAXSA-N,InChIKey,1D,N,Y
+2749769,60421,""InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(62)59-44(48(63)45(61)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-57-54(69)52(67)51(66)53(68)56(57)75-58-55(70)50(65)49(64)46(42-60)74-58/h44-46,48-58,60-61,63-70H,3-43H2,1-2H3,(H,59,62)(H,71,72)/t44-,45?,46+,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1"",InChI,1D,N,Y
+2749770,60426,DSNRWDQKZIEDDB-CLFAGFIQSA-N,InChIKey,1D,N,Y
+2749764,60416,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2749771,60426,""InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-"",InChI,1D,N,Y
+2749772,60426,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES,1D,N,Y
+2749774,60436,LTLMLQAMXQHDFU-IURXHDTFSA-N,InChIKey,1D,N,Y
+2749773,60436,CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2749775,60436,""InChI=1S/C58H114NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(62)47(64)57(72)59-42(46(63)43(61)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-75-79(73,74)78-56-53(70)51(68)50(67)52(69)55(56)77-58-54(71)49(66)48(65)45(40-60)76-58/h42-56,58,60-71H,3-41H2,1-2H3,(H,59,72)(H,73,74)/t42-,43?,44?,45+,46-,47?,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1"",InChI,1D,N,Y
+2749777,60444,""InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(67)65-44(48(68)45(66)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-63-59(79)55(75)54(74)58(78)62(63)88-64-60(80)50(70)49(69)46(87-64)43-86-92(83,84)89-61-56(76)52(72)51(71)53(73)57(61)77/h44-46,48-64,66,68-80H,3-43H2,1-2H3,(H,65,67)(H,81,82)(H,83,84)/t44-,45?,46+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64?/m0/s1"",InChI,1D,N,Y
+2749776,60444,UWURVIZGOYZCSQ-MRMQQYLUSA-N,InChIKey,1D,N,Y
+2749778,60444,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2749779,60462,WHKGBQNORGVQHY-OFOSNDHYSA-N,InChIKey,1D,N,Y
+2749781,60462,""InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-"",InChI,1D,N,Y
+2749780,60462,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2749783,60467,""InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1"",InChI,1D,N,Y
+2749782,60467,IPWKGIFRRBGCJO-QWWZWVQMSA-N,InChIKey,1D,N,Y
+2749784,60467,C[C@@H](N)C(=O)N[C@H](CO)C(O)=O,SMILES,1D,N,Y
+2749785,60468,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O,SMILES,1D,N,Y
+2749786,60468,""InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-"",InChI,1D,N,Y
+2749787,60468,UFPHFKCTOZIAFY-NTDVEAECSA-N,InChIKey,1D,N,Y
+2749789,60472,BAFPKKRTAQMYMS-MEKAZKDWSA-N,InChIKey,1D,N,Y
+2749788,60472,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2749790,60472,""InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1"",InChI,1D,N,Y
+2749793,60476,CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC,SMILES,1D,N,Y
+2749791,60476,IRPOZWRRAFKYMQ-QFXMZCDLSA-N,InChIKey,1D,N,Y
+2749792,60476,""InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34-,35+,36-,38-/m0/s1"",InChI,1D,N,Y
+2749794,60487,[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O,SMILES,1D,N,Y
+2749795,60532,HIXFOFPPNIASLP-PRYGPKJJSA-J,InChIKey,1D,N,Y
+2749796,60532,C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC([O-])=O)C([H])=O)[Fe+]735)C(=C6C)CCC([O-])=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O,SMILES,1D,N,Y
+2749765,60416,GZIVPMFXRVKOKZ-YYMTZJTJSA-N,InChIKey,1D,N,Y
+2749767,60421,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2750616,9907,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2750614,9907,RUDATBOHQWOJDD-UZVSRGJWSA-N,InChIKey,1D,N,Y
+2750615,9907,""InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2750617,9984,""InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1"",InChI,1D,N,Y
+2750619,9984,KDQAABAKXDWYSZ-JKDPCDLQSA-N,InChIKey,1D,N,Y
+2750618,9984,OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC,SMILES,1D,N,Y
+2750622,10015,""InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1"",InChI,1D,N,Y
+2750621,10015,COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(CN2C)=C/C,SMILES,1D,N,Y
+2750620,10015,TYPMTMPLTVSOBU-XJHWFDBESA-N,InChIKey,1D,N,Y
+2750625,10362,""InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1"",InChI,1D,N,Y
+2750624,10362,DMASLKHVQRHNES-FKKUPVFPSA-N,InChIKey,1D,N,Y
+2750623,10362,CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2750628,10589,""InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)"",InChI,1D,N,Y
+2750627,10589,Cc1cccc(c1)C(O)=O,SMILES,1D,N,Y
+2750626,10589,GPSDUZXPYCFOSQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750631,11009,VOXXWSYKYCBWHO-MRVPVSSYSA-M,InChIKey,1D,N,Y
+2750630,11009,O[C@H](Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2750629,11009,""InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1"",InChI,1D,N,Y
+2750633,11022,[H]C(=O)[C@@H](N)CCC([O-])=O,SMILES,1D,N,Y
+2750632,11022,""InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2750634,11022,MPUUQNGXJSEWTF-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2750636,11173,VOJUXHHACRXLTD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750635,11173,""InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1"",InChI,1D,N,Y
+2750637,11173,Oc1cc(C([O-])=O)c(O)c2ccccc12,SMILES,1D,N,Y
+2750638,11230,C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O,SMILES,1D,N,Y
+2750640,11421,UWOCFOFVIBZJGH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2750641,11421,[O-]C(=O)C1CC=CC(=N1)C([O-])=O,SMILES,1D,N,Y
+2750639,11421,""InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2"",InChI,1D,N,Y
+2750642,11573,""InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+"",InChI,1D,N,Y
+2750643,11573,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COc1ccc2Nc3ccccc3Nc2c1,SMILES,1D,N,Y
+2750644,11573,CUHQFDMJGFZXLP-QVNVCYKHSA-N,InChIKey,1D,N,Y
+2750645,11750,N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O,SMILES,1D,N,Y
+2750647,11909,""InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2750646,11909,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2750648,11909,AURFZBICLPNKBZ-FZCSVUEKSA-N,InChIKey,1D,N,Y
+2750651,11986,N[C@@H]([C@H](O)CF)C(O)=O,SMILES,1D,N,Y
+2750649,11986,""InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1"",InChI,1D,N,Y
+2750650,11986,GTFWIYJIEXNAOL-GBXIJSLDSA-N,InChIKey,1D,N,Y
+2750653,13172,OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO,SMILES,1D,N,Y
+2750652,13172,BJHIKXHVCXFQLS-OTWZMJIISA-N,InChIKey,1D,N,Y
+2750654,13172,""InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1"",InChI,1D,N,Y
+2750657,13705,WDJHALXBUFZDSR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750655,13705,CC(=O)CC([O-])=O,SMILES,1D,N,Y
+2750656,13705,""InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1"",InChI,1D,N,Y
+2750659,14649,DAYLJWODMCOQEW-TURQNECASA-M,InChIKey,1D,N,Y
+2750660,14649,NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2750658,14649,""InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1/t7-,8-,9-,11-/m1/s1"",InChI,1D,N,Y
+2750661,15357,[O-]C(=O)C#CC([O-])=O,SMILES,1D,N,Y
+2750663,15357,YTIVTFGABIZHHX-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2750662,15357,""InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2"",InChI,1D,N,Y
+2750665,15367,SHGAZHPCJJPHSC-YCNIQYBTSA-N,InChIKey,1D,N,Y
+2750664,15367,CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O,SMILES,1D,N,Y
+2750666,15367,""InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+"",InChI,1D,N,Y
+2750669,15376,""InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+"",InChI,1D,N,Y
+2750667,15376,HJIBROWPWNLWHX-AGRHYVPTSA-K,InChIKey,1D,N,Y
+2750668,15376,O\C(=C\C=C(\CC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2750670,15378,[H+],SMILES,1D,N,Y
+2750671,15378,GPRLSGONYQIRFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748273,51696,CC(=O)NC(C)=CC(=O)c1ccccc1,SMILES,1D,N,Y
+2748274,51696,""InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)"",InChI,1D,N,Y
+2748276,51743,[*]C#CC(=O)O[*],SMILES,1D,N,Y
+2748277,51751,[*]\C([*])=C(\[*])C(=O)N([*])[*],SMILES,1D,N,Y
+2748278,51760,[H+].[Na+].CC1CC(C)(C)Nc2c1cc1c(Oc3c(c4=NC(C)(C)CC(C)c4cc3=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)c(Cl)c(Cl)c1C(O)=O)S([O-])(=O)=O)c2S([O-])(=O)=O,SMILES,1D,N,Y
+2748279,51760,""InChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1"",InChI,1D,N,Y
+2748280,51760,ZAINTDRBUHCDPZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748283,51767,CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O,SMILES,1D,N,Y
+2748282,51767,""InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)24-9-18(5-6-21(24)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)"",InChI,1D,N,Y
+2748281,51767,KBWNZHUGGRDAEA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748284,51783,WNDDWSAHNYBXKY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748285,51783,""InChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)"",InChI,1D,N,Y
+2748286,51783,C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(O)=O,SMILES,1D,N,Y
+2748288,51788,HGGAKXAHAYOLDJ-YZJVMBJSSA-N,InChIKey,1D,N,Y
+2748287,51788,""InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5?,6-,7?,11-/m1/s1"",InChI,1D,N,Y
+2748289,51788,[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O,SMILES,1D,N,Y
+2748291,51792,""InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7+,11+/m0/s1"",InChI,1D,N,Y
+2748292,51792,HGGAKXAHAYOLDJ-ZSJKCOSDSA-M,InChIKey,1D,N,Y
+2748290,51792,[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O,SMILES,1D,N,Y
+2748295,51800,""InChI=1S/C32H43N7O3S.ClHO4/c33-23-12-10-21-17-22-11-13-24(34)19-27(22)39(26(21)18-23)16-6-9-30(41)36-15-5-1-4-14-35-29(40)8-3-2-7-28-31-25(20-43-28)37-32(42)38-31;2-1(3,4)5/h10-13,17-19,25,28,31H,1-9,14-16,20H2,(H7,33,34,35,36,37,38,40,41,42);(H,2,3,4,5)"",InChI,1D,N,Y
+2748293,51800,GXUJJJQIZZVGTJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748294,51800,[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1,SMILES,1D,N,Y
+2748297,51809,""InChI=1S/C27H31N5O3.ClHO4/c1-29(2)21-9-7-19-16-20-8-10-22(30(3)4)18-24(20)31(23(19)17-21)14-5-6-25(33)28-13-15-32-26(34)11-12-27(32)35;2-1(3,4)5/h7-12,16-18H,5-6,13-15H2,1-4H3;(H,2,3,4,5)"",InChI,1D,N,Y
+2748296,51809,IEQSJFQKROSLEM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748298,51809,[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1)N(C)C,SMILES,1D,N,Y
+2748301,51814,""InChI=1S/C28H32N4O4.ClHO4/c1-5-29-22-15-24-20(13-17(22)3)19(21-14-18(4)23(30-6-2)16-25(21)36-24)7-8-26(33)31-11-12-32-27(34)9-10-28(32)35;2-1(3,4)5/h9-10,13-16,29H,5-8,11-12H2,1-4H3,(H,31,33);(H,2,3,4,5)/b30-23-;"",InChI,1D,N,Y
+2748300,51814,DGEQWOHLXNEPEL-KZJPCHATSA-N,InChIKey,1D,N,Y
+2748299,51814,[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C,SMILES,1D,N,Y
+2748302,51817,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O,SMILES,1D,N,Y
+2748303,51817,BVCKFLJARNKCSS-DWPRYXJFSA-N,InChIKey,1D,N,Y
+2748304,51817,""InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1"",InChI,1D,N,Y
+2748306,51821,PWZJEXGKUHVUFP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748305,51821,""InChI=1S/C37H38N2O5.ClHO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);(H,2,3,4,5)"",InChI,1D,N,Y
+2748307,51821,[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O,SMILES,1D,N,Y
+2748308,51825,[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1,SMILES,1D,N,Y
+2748310,51825,SLQQGEVQWLDVDF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748309,51825,""InChI=1S/C25H30N2O2.ClHO4/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25;2-1(3,4)5/h9-10,13-16H,5-8,11-12H2,1-4H3;(H,2,3,4,5)"",InChI,1D,N,Y
+2748311,51829,""InChI=1S/C28H34N2O2.ClHO4/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5;2-1(3,4)5/h10-11,13-17H,8-9,12H2,1-7H3;(H,2,3,4,5)"",InChI,1D,N,Y
+2748313,51829,KIDFITUZQAFBTK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748312,51829,[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1,SMILES,1D,N,Y
+2748315,51835,OCC1(O)OCC=CC1=O,SMILES,1D,N,Y
+2748314,51835,FUJVJJBVXLPRQJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748316,51835,""InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2"",InChI,1D,N,Y
+2748318,51844,LWTJEJCZJFZKEL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748319,51844,""InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2"",InChI,1D,N,Y
+2748317,51844,Oc1ccc(cc1O)C(=O)CCl,SMILES,1D,N,Y
+2748322,51883,C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)OC)=O)OC)(C)C)=C,SMILES,1D,N,Y
+2748320,51883,XXFUEPJMSRNLDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748321,51883,""InChI=1S/C34H34N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20H,1-2H2,3-8H3"",InChI,1D,N,Y
+2748324,51913,Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12,SMILES,1D,N,Y
+2749085,58110,C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O,SMILES,1D,N,Y
+2749090,58114,SLUDRBHRUDRZJZ-IWQZZHSRSA-K,InChIKey,1D,N,Y
+2749089,58114,""InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1-"",InChI,1D,N,Y
+2749088,58114,[O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749093,58119,NC(=[NH2+])NCCCCNP([O-])([O-])=O,SMILES,1D,N,Y
+2749092,58119,""InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1"",InChI,1D,N,Y
+2749091,58119,UYYDRBKHPQBWOH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749096,58126,[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O,SMILES,1D,N,Y
+2749094,58126,QSHWIQZFGQKFMA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749095,58126,""InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1"",InChI,1D,N,Y
+2749097,58131,NFNSOHPYYIZPLS-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749098,58131,CC(C)C(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749099,58131,""InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2"",InChI,1D,N,Y
+2749101,58132,ASBJGPTTYPEMLP-REOHCLBHSA-N,InChIKey,1D,N,Y
+2749102,58132,""InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1"",InChI,1D,N,Y
+2749100,58132,[NH3+][C@@H](CCl)C([O-])=O,SMILES,1D,N,Y
+2749105,58149,FVMDYYGIDFPZAX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749104,58149,Oc1cccc(CC([O-])=O)c1,SMILES,1D,N,Y
+2749103,58149,""InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1"",InChI,1D,N,Y
+2749106,58153,DRDCJEIZVLVWNC-BHELSUTKSA-L,InChIKey,1D,N,Y
+2749108,58153,C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2749107,58153,""InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1"",InChI,1D,N,Y
+2749087,58110,""InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2749111,58156,""InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-2/t10-,12-,13-,16-/m1/s1"",InChI,1D,N,Y
+2749109,58156,VRPRDYILQKJWNN-XNIJJKJLSA-L,InChIKey,1D,N,Y
+2749110,58156,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2749112,58161,[NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749113,58161,ILRYLPWNYFXEMH-WHFBIAKZSA-N,InChIKey,1D,N,Y
+2749114,58161,""InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1"",InChI,1D,N,Y
+2749116,58177,KMUJXIPRPXRPTP-DZBHQSCQSA-M,InChIKey,1D,N,Y
+2749115,58177,""InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1"",InChI,1D,N,Y
+2749086,58110,JHEDABDMLBOYRG-WRAWDCBKSA-L,InChIKey,1D,N,Y
+2749117,58177,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O,SMILES,1D,N,Y
+2749118,58179,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749119,58179,NGFSMHKFTZROKJ-MMSZMYIBSA-K,InChIKey,1D,N,Y
+2749120,58179,""InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+"",InChI,1D,N,Y
+2749123,58194,WUADCCWRTIWANL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749122,58194,COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O,SMILES,1D,N,Y
+2749121,58194,""InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1"",InChI,1D,N,Y
+2749126,58209,CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12,SMILES,1D,N,Y
+2749124,58209,MZSPRSJAOSKAAT-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2749125,58209,""InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1"",InChI,1D,N,Y
+2749129,58234,BSRUJCFCZKMFMB-YGHPHNMRSA-O,InChIKey,1D,N,Y
+2749128,58234,""InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1"",InChI,1D,N,Y
+2749127,58234,[H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12,SMILES,1D,N,Y
+2749131,58241,UMOXFSXIFQOWTD-LURJTMIESA-M,InChIKey,1D,N,Y
+2749130,58241,NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749132,58241,""InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1"",InChI,1D,N,Y
+2749134,58255,[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2749133,58255,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1"",InChI,1D,N,Y
+2749135,58255,VFRROHXSMXFLSN-KCDKBNATSA-L,InChIKey,1D,N,Y
+2749137,58257,JULKRQGCYVMHSB-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2749138,58257,""InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1"",InChI,1D,N,Y
+2749136,58257,[NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O,SMILES,1D,N,Y
+2749139,58276,CC(O)(CC(=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749141,58276,YRWAMSXHYBBHFL-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749140,58276,""InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2"",InChI,1D,N,Y
+2749144,58280,JPXZQMKKFWMMGK-KQYNXXCUSA-K,InChIKey,1D,N,Y
+2749797,60532,""InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1"",InChI,1D,N,Y
+2749798,60536,WKSPNQYEWZEMMI-FEFZDOOUSA-K,InChIKey,1D,N,Y
+2749799,60536,[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2,SMILES,1D,N,Y
+2749800,60536,""InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1"",InChI,1D,N,Y
+2749802,60559,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2749803,60559,KTPJYZKUPCOHJE-ZXBQYLSCSA-N,InChIKey,1D,N,Y
+2749801,60559,""InChI=1S/C20H39N2O25P3/c21-9-12(27)11(26)7(42-18(9)47-50(37,38)39)3-40-17-10(22)13(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-5(24)15(45-48(31,32)33)14(44-20)6(25)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1"",InChI,1D,N,Y
+2749805,60584,C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2,SMILES,1D,N,Y
+2749806,60584,WOUDXEYYJPOSNE-VKZDFBPFSA-N,InChIKey,1D,N,Y
+2749804,60584,""InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1"",InChI,1D,N,Y
+2749807,60608,YVSWPCCVTYEEHG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749809,60608,[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC,SMILES,1D,N,Y
+2749808,60608,""InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)22-12-9-19(30-18-36)15-25(22)29(33)34;/h9-17H,5-8H2,1-4H3;1H"",InChI,1D,N,Y
+2749810,60631,CC(C)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2749811,60631,""InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1"",InChI,1D,N,Y
+2749812,60631,NGEWQZIDQIYUNV-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2749813,60636,CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C,SMILES,1D,N,Y
+2749815,60636,XPINZAYSUKBJNK-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2749814,60636,""InChI=1S/C22H30FNO/c1-7-8-18-20(16-9-11-17(23)12-10-16)19(15(6)25)22(14(4)5)24-21(18)13(2)3/h9-15,25H,7-8H2,1-6H3/t15-/m1/s1"",InChI,1D,N,Y
+2749816,60639,IIZCCQJEPBWGJU-YXLKDIQASA-N,InChIKey,1D,N,Y
+2749817,60639,[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2749818,60639,""InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)/t9?,10?,11-,14+/m0/s1"",InChI,1D,N,Y
+2749820,60698,""InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)"",InChI,1D,N,Y
+2749819,60698,TUXYZHVUPGXXQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749821,60698,OC(=O)c1ccc(Br)cc1,SMILES,1D,N,Y
+2749824,60730,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749822,60730,""InChI=1S/C20H34O17/c21-1-5-9(23)15(29)19(34-5)37-16-12(26)6(2-22)35-20(16)32-4-8-11(25)14(28)18(36-8)31-3-7-10(24)13(27)17(30)33-7/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1"",InChI,1D,N,Y
+2749823,60730,PJDCJQUYCYVCJH-XDTRJWEISA-N,InChIKey,1D,N,Y
+2749827,60731,GJTBSTBJLVYKAU-XVFCMESISA-N,InChIKey,1D,N,Y
+2749825,60731,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S,SMILES,1D,N,Y
+2749826,60731,""InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2749830,60738,""InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1"",InChI,1D,N,Y
+2749828,60738,WMAHEKVCPDZYKL-IRZIGCQNSA-N,InChIKey,1D,N,Y
+2749829,60738,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2749832,60778,COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C,SMILES,1D,N,Y
+2749833,60778,""InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m0/s1"",InChI,1D,N,Y
+2749831,60778,MNCZEEFHIBYYSK-SUPIZNKRSA-N,InChIKey,1D,N,Y
+2749835,60782,WWSWYXNVCBLWNZ-QIZQQNKQSA-N,InChIKey,1D,N,Y
+2749834,60782,""InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1"",InChI,1D,N,Y
+2749836,60782,O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2749838,60785,[H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O,SMILES,1D,N,Y
+2750925,16086,""InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1"",InChI,1D,N,Y
+2750928,16089,""InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1"",InChI,1D,N,Y
+2750929,16089,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,SMILES,1D,N,Y
+2750927,16089,HQZOLNNEQAKEHT-IBBGRPSASA-N,InChIKey,1D,N,Y
+2750930,16094,[O-]S([S-])(=O)=O,SMILES,1D,N,Y
+2750932,16094,""InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2"",InChI,1D,N,Y
+2750931,16094,DHCDFWKWKRSZHF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2750934,16096,QUCQEUCGKKTEBI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750935,16096,COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC,SMILES,1D,N,Y
+2750933,16096,""InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1"",InChI,1D,N,Y
+2750938,16101,YNQLUTRBYVCPMQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750936,16101,CCc1ccccc1,SMILES,1D,N,Y
+2750937,16101,""InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3"",InChI,1D,N,Y
+2750939,16104,OC(=O)CCc1ccccc1O,SMILES,1D,N,Y
+2750940,16104,CJBDUOMQLFKVQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750941,16104,""InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)"",InChI,1D,N,Y
+2750942,16114,COc1ccc2C3COc4cc(O)ccc4C3Oc2c1,SMILES,1D,N,Y
+2750944,16114,NSRJSISNDPOJOP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750943,16114,""InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3"",InChI,1D,N,Y
+2750947,16128,PSXWNITXWWECNY-UCBTUHGZSA-N,InChIKey,1D,N,Y
+2750945,16128,""InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1"",InChI,1D,N,Y
+2750946,16128,C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2750950,16148,CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2750948,16148,NDJKXXJCMXVBJW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750949,16148,""InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3"",InChI,1D,N,Y
+2750951,16165,SXZYCXMUPBBULW-TXICZTDVSA-N,InChIKey,1D,N,Y
+2750952,16165,""InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2750953,16165,[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2750958,16170,[Hg],SMILES,1D,N,Y
+2750959,16170,QSHDDOUJBYECFT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750957,16170,InChI=1S/Hg,InChI,1D,N,Y
+2750960,16184,DNOMLUPMYHAJIY-KUDFPVQQSA-N,InChIKey,1D,N,Y
+2750961,16184,""InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1"",InChI,1D,N,Y
+2750962,16184,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O,SMILES,1D,N,Y
+2750963,16197,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC([*])=O,SMILES,1D,N,Y
+2750966,16206,""InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1"",InChI,1D,N,Y
+2750964,16206,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750965,16206,BJLPWUCPFAJINB-UAQSTNRTSA-N,InChIKey,1D,N,Y
+2750968,16215,ABLZXFCXXLZCGV-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2750967,16215,""InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2"",InChI,1D,N,Y
+2750969,16215,[H]P([O-])([O-])=O,SMILES,1D,N,Y
+2750971,16218,OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2750972,16218,HXXFSFRBOHSIMQ-DVKNGEFBSA-N,InChIKey,1D,N,Y
+2750970,16218,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2750973,16234,InChI=1S/H2O/h1H2/p-1,InChI,1D,N,Y
+2750975,16234,[O-][H],SMILES,1D,N,Y
+2750974,16234,XLYOFNOQVPJJNP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750976,16241,PPQRONHOSHZGFQ-WDCZJNDASA-N,InChIKey,1D,N,Y
+2750978,16241,[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750977,16241,""InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1"",InChI,1D,N,Y
+2750980,16246,""InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1"",InChI,1D,N,Y
+2750979,16246,OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750981,16246,VJDOAZKNBQCAGE-LMVFSUKVSA-N,InChIKey,1D,N,Y
+2750983,16264,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2750984,16264,LFTYTUAZOPRMMI-CFRASDGPSA-N,InChIKey,1D,N,Y
+2750982,16264,""InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1"",InChI,1D,N,Y
+2750987,16265,[H]C(=O)CCC(O)=O,SMILES,1D,N,Y
+2748325,51913,VWVYILCFSYNJHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748323,51913,""InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)"",InChI,1D,N,Y
+2748327,51919,""InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1"",InChI,1D,N,Y
+2748328,51919,OCXSDHJRMYFTMA-KMFBOIRUSA-M,InChIKey,1D,N,Y
+2748326,51919,[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2748329,51939,CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C,SMILES,1D,N,Y
+2748331,51939,JRUYYVYCSJCVMP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748330,51939,""InChI=1S/C21H21N3O2/c1-4-24(5-2)14-10-11-15-16(13-20(25)26-19(15)12-14)21-22-17-8-6-7-9-18(17)23(21)3/h6-13H,4-5H2,1-3H3"",InChI,1D,N,Y
+2748333,51943,RFCOMIQECDVVNK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748334,51943,[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1,SMILES,1D,N,Y
+2748332,51943,""InChI=1S/C16H12N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8H,17-18H2;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2748335,51947,""InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2"",InChI,1D,N,Y
+2748337,51947,UAKBMOJQSQAOJF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748336,51947,[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748339,51952,SJHLXOGLOWIVBY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748340,51952,[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748338,51952,""InChI=1S/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1"",InChI,1D,N,Y
+2748341,51957,""InChI=1S/C41H52N2O12S3.2Na/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48;;/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2"",InChI,1D,N,Y
+2748342,51957,[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748343,51957,ZTDAPASWUWUEOE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748345,51974,XWSCEJVWSMFZTI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748344,51974,""InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1"",InChI,1D,N,Y
+2748346,51974,[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748348,51976,YWNYFNQFSHZTFP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748349,51976,""InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)"",InChI,1D,N,Y
+2748347,51976,[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2748352,51983,""InChI=1S/C42H52N2O6S/c1-10-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(50-36)40(3,4)5)17-13-11-14-18-37-42(8,9)33-24-30(51(47,48)49)20-21-34(33)43(37)22-16-12-15-19-39(45)46/h11,13-14,17-18,20-21,23-27H,10,12,15-16,19,22H2,1-9H3,(H-,45,46,47,48,49)"",InChI,1D,N,Y
+2748350,51983,GSUNDTMFNNPYFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748351,51983,[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C,SMILES,1D,N,Y
+2748355,51987,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2748354,51987,""InChI=1S/C10H15N5O11P2.Al.4FH/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;4*1H/q;+4;;;;/p-5/t3-,5-,6-,9-;;;;;/m1...../s1"",InChI,1D,N,Y
+2748353,51987,BPSATOSZPFOBQA-LTPGDGGNSA-I,InChIKey,1D,N,Y
+2748358,52005,IBOVDNBDQHYNJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748356,52005,CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O,SMILES,1D,N,Y
+2748357,52005,""InChI=1S/C19H18N4O4/c1-22(2)16-9-7-15(8-10-16)21-20-14-5-3-13(4-6-14)19(26)27-23-17(24)11-12-18(23)25/h3-10H,11-12H2,1-2H3"",InChI,1D,N,Y
+2748359,52007,""InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3"",InChI,1D,N,Y
+2748360,52007,MLEBFEHOJICQQS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748361,52007,C=12C=CC=C(C1C=CC=C2N(C)C)S(NCCCCCN)(=O)=O,SMILES,1D,N,Y
+2748364,52009,CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN,SMILES,1D,N,Y
+2748362,52009,""InChI=1S/C19H22N4O3S/c1-23(2)16-7-3-14(4-8-16)18-13-21-19(26-18)15-5-9-17(10-6-15)27(24,25)22-12-11-20/h3-10,13,22H,11-12,20H2,1-2H3"",InChI,1D,N,Y
+2748363,52009,MYLMURYPGCSIQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748365,52012,CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12,SMILES,1D,N,Y
+2748366,52012,IIBCJNSFAIYYJJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748367,52012,""InChI=1S/C15H11Cl2NO2/c1-15(2)8-5-7(19)3-4-10(8)18-11-6-9(16)14(20)13(17)12(11)15/h3-6,19H,1-2H3"",InChI,1D,N,Y
+2749143,58280,""InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2749142,58280,O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2749145,58294,[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2749148,58303,""InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2"",InChI,1D,N,Y
+2749146,58303,MLWXSIMRTQAWHY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749147,58303,CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2749149,58318,YANFYYGANIYHGI-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749151,58318,NC(=O)NCCCC[NH3+],SMILES,1D,N,Y
+2749150,58318,""InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1"",InChI,1D,N,Y
+2749152,58329,""InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15+/m0/s1"",InChI,1D,N,Y
+2749154,58329,O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2749153,58329,CXQWRCVTCMQVQX-LSDHHAIUSA-M,InChIKey,1D,N,Y
+2749157,58340,VZXPDPZARILFQX-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2749155,58340,""InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2749156,58340,CC(=O)OC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2749160,58343,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O,SMILES,1D,N,Y
+2749159,58343,""InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2749158,58343,WHTCPDAXWFLDIH-KQYNXXCUSA-J,InChIKey,1D,N,Y
+2749161,58354,PKYFHKIYHBRTPI-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749162,58354,""InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2"",InChI,1D,N,Y
+2749163,58354,Cc1ncc(COP([O-])([O-])=O)c(N)n1,SMILES,1D,N,Y
+2749165,58359,NC(=O)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2749166,58359,""InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1"",InChI,1D,N,Y
+2749164,58359,ZDXPYRJPNDTMRX-VKHMYHEASA-N,InChIKey,1D,N,Y
+2749168,58367,""InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2749169,58367,HSCJRCZFDFQWRP-RDKQLNKOSA-L,InChIKey,1D,N,Y
+2749167,58367,OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749170,58380,MOBMOJGXNHLLIR-GBNDHIKLSA-L,InChIKey,1D,N,Y
+2749172,58380,O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2749171,58380,""InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1"",InChI,1D,N,Y
+2749174,58385,""InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1"",InChI,1D,N,Y
+2749173,58385,VSUOKLTVXQRUSG-ZFORQUDYSA-M,InChIKey,1D,N,Y
+2749175,58385,O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2749177,58391,""InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+"",InChI,1D,N,Y
+2749176,58391,IVLBHBFTRNVIAP-MEGGAXOGSA-K,InChIKey,1D,N,Y
+2749178,58391,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749181,58399,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749179,58399,""InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1"",InChI,1D,N,Y
+2749180,58399,MIFYHUACUWQUKT-GTQWGBSQSA-M,InChIKey,1D,N,Y
+2749184,58406,OIUJHGOLFKDBSU-HTQZYQBOSA-M,InChIKey,1D,N,Y
+2749182,58406,[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749183,58406,""InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1"",InChI,1D,N,Y
+2749185,58412,""InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1"",InChI,1D,N,Y
+2749187,58412,COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-],SMILES,1D,N,Y
+2749186,58412,UZMAPBJVXOGOFT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749191,58441,CCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2749190,58441,SNDPXSYFESPGGJ-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2749192,58441,""InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"",InChI,1D,N,Y
+2749194,58446,""InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1"",InChI,1D,N,Y
+2749837,60785,""InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m0/s1"",InChI,1D,N,Y
+2749839,60785,VDSAQEDKJUSZPS-WHFBIAKZSA-N,InChIKey,1D,N,Y
+2749841,60803,""InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1"",InChI,1D,N,Y
+2749840,60803,[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2749842,60803,NDNSIBYYUOEUSV-RSAXXLAASA-N,InChIKey,1D,N,Y
+2749843,60817,OC[C@@H](COP(O)(=O)OC[C@H](CO)OC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2749847,60859,AQGCSVBPRRQXIN-INEUFUBQSA-N,InChIKey,1D,N,Y
+2749846,60859,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m1/s1"",InChI,1D,N,Y
+2749848,60859,[NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O,SMILES,1D,N,Y
+2749851,60872,OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1,SMILES,1D,N,Y
+2749849,60872,""InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1"",InChI,1D,N,Y
+2749850,60872,JDWYRSDDJVCWPB-LURJTMIESA-N,InChIKey,1D,N,Y
+2749852,60885,AFPIGEHQFVBSJA-ACIWFXKJSA-M,InChIKey,1D,N,Y
+2749854,60885,""InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+"",InChI,1D,N,Y
+2749853,60885,Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O,SMILES,1D,N,Y
+2749856,60931,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2749855,60931,HMQPEDMEOBLSQB-HJZACBRZSA-N,InChIKey,1D,N,Y
+2749857,60931,""InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14-/m1/s1"",InChI,1D,N,Y
+2749858,60935,COc1cc(cc(OC)c1O)\C=C\C(=O)O[*],SMILES,1D,N,Y
+2749861,60943,""InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+"",InChI,1D,N,Y
+2749859,60943,KGIJOOYOSFUGPC-XTDASVJISA-N,InChIKey,1D,N,Y
+2749860,60943,CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O,SMILES,1D,N,Y
+2749862,60946,OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2749863,60946,""InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1"",InChI,1D,N,Y
+2749864,60946,ODDPRQJTYDIWJU-HLICEBNFSA-N,InChIKey,1D,N,Y
+2749865,60956,""InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+"",InChI,1D,N,Y
+2749866,60956,CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O,SMILES,1D,N,Y
+2749867,60956,HHZKKFXQEIBVEV-CXXUKANQSA-N,InChIKey,1D,N,Y
+2749870,60967,""InChI=1S/C31H48N8O5S/c1-19(40)36-25(17-20-9-4-3-5-10-20)28(42)38-24(13-8-15-35-31(33)34)30(44)39-18-21-11-6-7-12-22(21)26(39)29(43)37-23(27(32)41)14-16-45-2/h6-7,11-12,20,23-26H,3-5,8-10,13-18H2,1-2H3,(H2,32,41)(H,36,40)(H,37,43)(H,38,42)(H4,33,34,35)/t23-,24-,25-,26-/m0/s1"",InChI,1D,N,Y
+2749868,60967,CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O,SMILES,1D,N,Y
+2749869,60967,UCSIGHLEKGDKEA-CQJMVLFOSA-N,InChIKey,1D,N,Y
+2749872,60975,NZVMNQVZPARUFH-NIGJHBLGSA-N,InChIKey,1D,N,Y
+2749873,60975,CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1,SMILES,1D,N,Y
+2749871,60975,""InChI=1S/C53H73N11O9S/c1-32(66)56-40(27-33-13-7-5-8-14-33)46(67)60-44(35-19-23-62(24-20-35)53(54)55)52(72)64-29-37-18-12-11-17-36(37)28-43(64)47(68)57-39(22-26-74-4)51(71)63-25-21-38(34-15-9-6-10-16-34)45(63)48(69)58-41(30-65)49-59-42(31-73-49)50(70)61(2)3/h6,9-12,15-18,31,33,35,38-41,43-45,65H,5,7-8,13-14,19-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,68)(H,58,69)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1"",InChI,1D,N,Y
+2749875,60987,""InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)"",InChI,1D,N,Y
+2749876,60987,JAQGKXUEKGKTKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749874,60987,C=1C(=CC=C(C1)O)CC(C(=O)NC(C(O)=O)CC=2C=CC(=CC2)O)N,SMILES,1D,N,Y
+2749878,60988,""InChI=1S/C41H60N8O5/c1-3-4-20-33(37(51)44-24-22-29-14-7-5-8-15-29)47-39(53)36-26-31-18-11-12-19-32(31)27-49(36)40(54)34(21-13-23-45-41(42)43)48-38(52)35(46-28(2)50)25-30-16-9-6-10-17-30/h5,7-8,11-12,14-15,18-19,30,33-36H,3-4,6,9-10,13,16-17,20-27H2,1-2H3,(H,44,51)(H,46,50)(H,47,53)(H,48,52)(H4,42,43,45)/t33-,34-,35-,36-/m0/s1"",InChI,1D,N,Y
+2749879,60988,GCKXQCBAEIHTRK-ZYADHFCISA-N,InChIKey,1D,N,Y
+2749877,60988,CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1,SMILES,1D,N,Y
+2749882,61012,HUMHYXGDUOGHTG-NCTIFWBYSA-N,InChIKey,1D,N,Y
+2749881,61012,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749880,61012,""InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1"",InChI,1D,N,Y
+2749883,61022,COc1ccc2cc(ccc2c1)[C@H](C)CO,SMILES,1D,N,Y
+2749885,61022,""InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3/t10-/m1/s1"",InChI,1D,N,Y
+2749884,61022,LTRANDSQVZFZDG-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2750672,15378,InChI=1S/p+1,InChI,1D,N,Y
+2750675,15383,XMGQYMWWDOXHJM-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2750674,15383,[H][C@@]1(CCC(C)=CC1)C(C)=C,SMILES,1D,N,Y
+2750673,15383,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1"",InChI,1D,N,Y
+2750677,15384,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3"",InChI,1D,N,Y
+2750678,15384,CC(=C)C1CCC(C)=CC1,SMILES,1D,N,Y
+2750676,15384,XMGQYMWWDOXHJM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750680,15385,FUCYIEXQVQJBKY-ZFWWWQNUSA-N,InChIKey,1D,N,Y
+2750681,15385,[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C,SMILES,1D,N,Y
+2750679,15385,""InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1"",InChI,1D,N,Y
+2750684,15393,CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2,SMILES,1D,N,Y
+2750682,15393,DTGKSKDOIYIVQL-WEDXCCLWSA-N,InChIKey,1D,N,Y
+2750683,15393,""InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1"",InChI,1D,N,Y
+2750686,15413,""InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+"",InChI,1D,N,Y
+2750687,15413,Oc1ccc(cc1)\C=C\C(=O)c1c(O)cc(O)cc1O,SMILES,1D,N,Y
+2750685,15413,YQHMWTPYORBCMF-ZZXKWVIFSA-N,InChIKey,1D,N,Y
+2750690,15424,""InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1"",InChI,1D,N,Y
+2750688,15424,[H][C@]12CC(=O)N1[C@@H]([C@@H](CCN)O2)C(O)=O,SMILES,1D,N,Y
+2750689,15424,BONQGFBLZGPXMG-PIYBLCFFSA-N,InChIKey,1D,N,Y
+2750693,15449,PEKYNTFSOBAABV-LQUDNSJZSA-N,InChIKey,1D,N,Y
+2750691,15449,C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750692,15449,""InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1"",InChI,1D,N,Y
+2750694,15450,C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750697,15452,C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750695,15452,""InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2750696,15452,QHHKKMYHDBRONY-WZZMXTMRSA-N,InChIKey,1D,N,Y
+2750698,15468,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES,1D,N,Y
+2750700,15468,KDTSHFARGAKYJN-IBOSZNHHSA-N,InChIKey,1D,N,Y
+2750699,15468,""InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1"",InChI,1D,N,Y
+2750702,15472,XLURBJBQJZCJHJ-TYHXJLICSA-N,InChIKey,1D,N,Y
+2750703,15472,""InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2750704,15472,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N,SMILES,1D,N,Y
+2750705,15474,""InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2750707,15474,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1,SMILES,1D,N,Y
+2750706,15474,IIKOXWXMCPEVLL-DJVIHCHSSA-N,InChIKey,1D,N,Y
+2750708,15478,""InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2750709,15478,C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750710,15478,PMWATMXOQQZNBX-DKBZLLMOSA-N,InChIKey,1D,N,Y
+2750712,15480,BVEJAKPMABGOEE-JQQGIELXSA-N,InChIKey,1D,N,Y
+2750713,15480,""InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1"",InChI,1D,N,Y
+2750711,15480,CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750716,15482,QSLKARMQBYYEDQ-SOHGBHMBSA-N,InChIKey,1D,N,Y
+2750715,15482,COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2748370,52016,""InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/p-1/t18?,19-,20+,23-/m1/s1"",InChI,1D,N,Y
+2748368,52016,JIRBAUWICKGBFE-MNRDOXJOSA-M,InChIKey,1D,N,Y
+2748369,52016,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2748371,52025,Oc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12,SMILES,1D,N,Y
+2748372,52027,[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C,SMILES,1D,N,Y
+2748373,52027,ZQSBJPAQPRVNHU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748374,52027,""InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2748377,52029,JVXZRNYCRFIEGV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748376,52029,""InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2748375,52029,[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C,SMILES,1D,N,Y
+2748379,52041,[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O,SMILES,1D,N,Y
+2748378,52041,ITOJDWVAIOLCMZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748380,52041,""InChI=1S/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)"",InChI,1D,N,Y
+2748381,52045,MFSHNFBQNVGXJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748382,52045,""InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2748383,52045,OC(=O)c1cc(=O)[nH]c2ccccc12,SMILES,1D,N,Y
+2748385,52055,""InChI=1S/C41H44N8.4ClH/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28;;;;/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3;4*1H"",InChI,1D,N,Y
+2748386,52055,GTSMOYLSFUBTMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748384,52055,[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12,SMILES,1D,N,Y
+2748389,52064,RJQXTJLFIWVMTO-TYNCELHUSA-M,InChIKey,1D,N,Y
+2748388,52064,""InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1"",InChI,1D,N,Y
+2748387,52064,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O,SMILES,1D,N,Y
+2748392,52066,YPBATNHYBCGSSN-VWPFQQQWSA-M,InChIKey,1D,N,Y
+2748390,52066,""InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1"",InChI,1D,N,Y
+2748391,52066,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2748393,52067,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2748394,52067,""InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1"",InChI,1D,N,Y
+2748395,52067,GTGQRSIMEUWHPA-ZBJAFUORSA-M,InChIKey,1D,N,Y
+2748398,52092,HHFAWKCIHAUFRX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748396,52092,CC[O-],SMILES,1D,N,Y
+2748397,52092,""InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1"",InChI,1D,N,Y
+2748401,52093,LFTLOKWAGJYHHR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748399,52093,""InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3"",InChI,1D,N,Y
+2748400,52093,[N+]1(CCOCC1)(C)[O-],SMILES,1D,N,Y
+2748403,52096,""InChI=1S/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1"",InChI,1D,N,Y
+2748404,52096,QDRKDTQENPPHOJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748402,52096,[Na+].CC[O-],SMILES,1D,N,Y
+2748407,52102,NENCFBUASFVKCT-NYLVQANASA-N,InChIKey,1D,N,Y
+2748405,52102,""InChI=1S/C23H36FN5O7S/c1-11(2)19(22(35)25-12(3)21(34)26-13(8-18(32)33)15(30)9-24)28-17(31)7-5-4-6-16-20-14(10-37-16)27-23(36)29-20/h11-14,16,19-20H,4-10H2,1-3H3,(H,25,35)(H,26,34)(H,28,31)(H,32,33)(H2,27,29,36)/t12-,13-,14-,16-,19-,20-/m0/s1"",InChI,1D,N,Y
+2748406,52102,[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2,SMILES,1D,N,Y
+2748409,52103,""InChI=1S/C47H54Br2N8S2.4HI/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2;;;;/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3;4*1H/q+4;;;;/p-4"",InChI,1D,N,Y
+2748408,52103,FTHOOPKJNUQDMN-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2748410,52103,[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12,SMILES,1D,N,Y
+2748412,52155,FZTMEYOUQQFBJR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748413,52155,""InChI=1S/C24H24ClN2O.ClH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2748411,52155,[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C,SMILES,1D,N,Y
+2748414,52166,XGIHQYAWBCFNPY-AZOCGYLKSA-N,InChIKey,1D,N,Y
+2749193,58446,[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H],SMILES,1D,N,Y
+2749195,58446,JVYKIBAJVKEZSQ-RKQHYHRCSA-O,InChIKey,1D,N,Y
+2749197,58451,Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O,SMILES,1D,N,Y
+2749198,58451,""InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1"",InChI,1D,N,Y
+2749196,58451,ZMJGSOSNSPKHNH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749199,58454,Oc1cc(nc2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2749201,58454,HCZHHEIFKROPDY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749200,58454,""InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1"",InChI,1D,N,Y
+2749204,58455,""InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2749202,58455,CCCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2749203,58455,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2749207,58458,QWNJCCLFGYAGRK-RXMQYKEDSA-M,InChIKey,1D,N,Y
+2749205,58458,C[C@@H](O)CSCCS([O-])(=O)=O,SMILES,1D,N,Y
+2749206,58458,""InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1"",InChI,1D,N,Y
+2749208,58464,[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1,SMILES,1D,N,Y
+2749210,58476,CC(=O)[C@](C)(O)C([O-])=O,SMILES,1D,N,Y
+2749209,58476,NMDWGEGFJUBKLB-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2749211,58476,""InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2749213,58503,""InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1"",InChI,1D,N,Y
+2749214,58503,OCNLJCZKGHKJGF-NQYRMHKHSA-H,InChIKey,1D,N,Y
+2749212,58503,CC1=C2/N=C(/C=C3\N=C([C@@H](CCC([O-])=O)C3(C)C)\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O,SMILES,1D,N,Y
+2749217,58522,KJHZYYJBHKAUHS-NXWQJPGNSA-G,InChIKey,1D,N,Y
+2749215,58522,""InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1"",InChI,1D,N,Y
+2749216,58522,C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C4/N=C(/C=C5\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O,SMILES,1D,N,Y
+2749218,58524,JLJLRLWOEMWYQK-OBDJNFEBSA-M,InChIKey,1D,N,Y
+2749220,58524,""InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1"",InChI,1D,N,Y
+2749219,58524,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O,SMILES,1D,N,Y
+2749221,58526,OXFPYCSNYOFUCH-KQBHUUJHSA-M,InChIKey,1D,N,Y
+2749223,58526,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O,SMILES,1D,N,Y
+2749222,58526,""InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1"",InChI,1D,N,Y
+2749226,58532,""InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1"",InChI,1D,N,Y
+2749225,58532,C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\[NH2+][C@@](C)([C@@H]5N=C(\C=C([NH2+]1)\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3,SMILES,1D,N,Y
+2749224,58532,NWRSYSRVTYBWJV-WFECKALKSA-H,InChIKey,1D,N,Y
+2749227,58534,O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O,SMILES,1D,N,Y
+2749230,58538,O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O,SMILES,1D,N,Y
+2749229,58538,MZJFVXDTNBHTKZ-UWTATZPHSA-K,InChIKey,1D,N,Y
+2749228,58538,""InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1"",InChI,1D,N,Y
+2749232,58566,VJDOAZKNBQCAGE-UOWFLXDJSA-L,InChIKey,1D,N,Y
+2749231,58566,""InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2749233,58566,OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2749235,58572,BYEIJZFKOAXBBV-ATZCPNFKSA-M,InChIKey,1D,N,Y
+2749887,61028,""InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)"",InChI,1D,N,Y
+2749888,61028,WDLRUFUQRNWCPK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749886,61028,OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2749890,61030,""InChI=1S/C18H32N4O8/c23-15(24)11-19-3-1-4-20(12-16(25)26)8-10-22(14-18(29)30)6-2-5-21(9-7-19)13-17(27)28/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)"",InChI,1D,N,Y
+2749889,61030,JVHROZDXPAUZFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749891,61030,OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2749892,61032,Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O,SMILES,1D,N,Y
+2749894,61032,""InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1"",InChI,1D,N,Y
+2749893,61032,QSIYONWVWDSRRO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749897,61048,""InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1"",InChI,1D,N,Y
+2749896,61048,QPJBWNIQKHGLAU-IQZHVAEDSA-N,InChIKey,1D,N,Y
+2749895,61048,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC,SMILES,1D,N,Y
+2749898,61056,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2749900,61056,FVJZSBGHRPJMMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749899,61056,""InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)"",InChI,1D,N,Y
+2749902,61059,OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2749903,61059,BDMUCHNQCKRUAO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749901,61059,""InChI=1S/C17H23N3O6/c21-14(10-19-16(24)12-6-2-1-3-7-12)20-13(17(25)26)8-4-5-9-18-11-15(22)23/h1-3,6-7,13,18H,4-5,8-11H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)"",InChI,1D,N,Y
+2749906,101278,COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,SMILES,1D,N,Y
+2749904,101278,HSUGRBWQSSZJOP-RTWAWAEBSA-N,InChIKey,1D,N,Y
+2749905,101278,""InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1"",InChI,1D,N,Y
+2749907,102265,ASWVTGNCAZCNNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749908,102265,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,SMILES,1D,N,Y
+2749909,102265,""InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)"",InChI,1D,N,Y
+2749910,102484,""InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3"",InChI,1D,N,Y
+2749911,102484,NHUHCSRWZMLRLA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749912,102484,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,SMILES,1D,N,Y
+2749914,110423,ACSIXWWBWUQEHA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749915,110423,""InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)"",InChI,1D,N,Y
+2749913,110423,OP(O)(=O)C(Cl)(Cl)P(O)(O)=O,SMILES,1D,N,Y
+2749916,116225,XXPANQJNYNUNES-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749917,116225,CN1CC(c2ccccc2)c2cccc(N)c2C1,SMILES,1D,N,Y
+2749918,116225,""InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3"",InChI,1D,N,Y
+2749921,119915,CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2749919,119915,""InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3"",InChI,1D,N,Y
+2749920,119915,PJMPHNIQZUBGLI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749922,126237,""InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)"",InChI,1D,N,Y
+2749923,126237,CCCn1c2nc[nH]c2c(=O)[nH]c1=O,SMILES,1D,N,Y
+2749924,126237,SIQPXVQCUCHWDI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749927,128753,MDSIZRKJVDMQOQ-GORDUTHDSA-K,InChIKey,1D,N,Y
+2749926,128753,""InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+"",InChI,1D,N,Y
+2749925,128753,C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749929,133809,""InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3"",InChI,1D,N,Y
+2749928,133809,XRCFXMGQEVUZFC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749930,133809,COc1ccc(cc1)C1C(=O)c2ccccc2C1=O,SMILES,1D,N,Y
+2749933,136604,""InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2"",InChI,1D,N,Y
+2749931,136604,O=C=NC1CCCCC1,SMILES,1D,N,Y
+2749932,136604,KQWGXHWJMSMDJJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749935,138856,""InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)"",InChI,1D,N,Y
+2749934,138856,KYGZCKSPAKDVKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749936,138856,CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12,SMILES,1D,N,Y
+2749937,140261,UQGKLARJCHZHSS-QRIDJOKKSA-N,InChIKey,1D,N,Y
+2749939,140261,CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2749938,140261,""InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1"",InChI,1D,N,Y
+2749940,161680,""InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1"",InChI,1D,N,Y
+2750817,15694,VDYDCVUWILIYQF-CSMHCCOUSA-N,InChIKey,1D,N,Y
+2750815,15694,C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O,SMILES,1D,N,Y
+2750816,15694,""InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1"",InChI,1D,N,Y
+2750820,15717,DWEXIFLNCXYYAA-QQHSWTODSA-N,InChIKey,1D,N,Y
+2750819,15717,[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2750818,15717,""InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1"",InChI,1D,N,Y
+2750821,15723,O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2750822,15723,LYGRISUQIZNHGM-IVABAYMNSA-N,InChIKey,1D,N,Y
+2750823,15723,""InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1"",InChI,1D,N,Y
+2750824,15735,JFPVMCRFDBEEHF-QFVXKRNMSA-N,InChIKey,1D,N,Y
+2750826,15735,""InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1"",InChI,1D,N,Y
+2750825,15735,[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2750828,15751,WFPZSXYXPSUOPY-ROYWQJLOSA-N,InChIKey,1D,N,Y
+2750829,15751,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2750827,15751,""InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1"",InChI,1D,N,Y
+2750832,15754,OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2750830,15754,NHJUPBDCSOGIKX-NTXXKDEISA-N,InChIKey,1D,N,Y
+2750831,15754,""InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1"",InChI,1D,N,Y
+2750833,15758,OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2750835,15758,""InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H"",InChI,1D,N,Y
+2750834,15758,SBZWTSHAFILOTE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750838,15761,""InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1"",InChI,1D,N,Y
+2750836,15761,PQBAWAQIRZIWIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750837,15761,C[n+]1ccccc1,SMILES,1D,N,Y
+2750839,15766,""InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1"",InChI,1D,N,Y
+2750840,15766,RKDYKIHMFYAPMZ-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2750841,15766,NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2750843,15777,OWLXUYGCLDGHJJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750842,15777,""InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1"",InChI,1D,N,Y
+2750844,15777,[O-]C(=O)C1CCC(=O)CC1,SMILES,1D,N,Y
+2750846,15784,CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2750845,15784,""InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1"",InChI,1D,N,Y
+2750847,15784,BRGMHAYQAZFZDJ-RTRLPJTCSA-N,InChIKey,1D,N,Y
+2750850,15799,YNDYKPRNFWPPFU-GOSISDBHSA-N,InChIKey,1D,N,Y
+2750849,15799,""InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1"",InChI,1D,N,Y
+2750848,15799,CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750853,15805,C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750851,15805,IMXSCCDUAFEIOE-RITPCOANSA-N,InChIKey,1D,N,Y
+2750852,15805,""InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2750855,15831,OINNEUNVOZHBOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750856,15831,""InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)"",InChI,1D,N,Y
+2750854,15831,CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2750859,15834,""InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1"",InChI,1D,N,Y
+2750857,15834,GDVRUDXLQBVIKP-HQHREHCSSA-N,InChIKey,1D,N,Y
+2750858,15834,OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2750862,15837,CC(C)CCO,SMILES,1D,N,Y
+2750860,15837,""InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3"",InChI,1D,N,Y
+2750861,15837,PHTQWCKDNZKARW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750863,15852,[H][O+]([H])[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O,SMILES,1D,N,Y
+2750865,15861,""InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1"",InChI,1D,N,Y
+2750864,15861,CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C,SMILES,1D,N,Y
+2750866,15861,YFLSTROSSKYYNK-CABCVRRESA-N,InChIKey,1D,N,Y
+2748415,52166,""InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37-,38-,39-,40-,41+,42+/m0/s1"",InChI,1D,N,Y
+2748416,52166,[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C,SMILES,1D,N,Y
+2748417,52175,""InChI=1S/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2"",InChI,1D,N,Y
+2748418,52175,DZSYJVXGONVNKA-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748419,52175,[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748420,52204,""InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-"",InChI,1D,N,Y
+2748421,52204,Bc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3,SMILES,1D,N,Y
+2748422,52204,VQBINKFJNGWISU-ZFGIDIDVSA-N,InChIKey,1D,N,Y
+2748425,52225,XBILTLYIKDPORV-QEEJMIEASA-N,InChIKey,1D,N,Y
+2748423,52225,C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2748424,52225,""InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1"",InChI,1D,N,Y
+2748427,52242,XJKSTNDFUHDPQJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748426,52242,InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H,InChI,1D,N,Y
+2748428,52242,c1ccc(cc1)-c1ccc(cc1)-c1ccccc1,SMILES,1D,N,Y
+2748431,52305,""InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2"",InChI,1D,N,Y
+2748430,52305,GZFKJMWBKTUNJS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748429,52305,[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12,SMILES,1D,N,Y
+2748433,52313,""InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1"",InChI,1D,N,Y
+2748434,52313,ABOIXMVAWMJIMU-IZZNSDNCSA-N,InChIKey,1D,N,Y
+2748432,52313,[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(cc3oc3cc(ccc13)=[N+](C)C)N(C)C)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2,SMILES,1D,N,Y
+2748435,52314,[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34,SMILES,1D,N,Y
+2748436,52314,""InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2"",InChI,1D,N,Y
+2748437,52314,MUSLHCJRTRQOSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748440,52333,CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES,1D,N,Y
+2748439,52333,AFSHUZFNMVJNKX-LLWMBOQKSA-N,InChIKey,1D,N,Y
+2748438,52333,""InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1"",InChI,1D,N,Y
+2748442,52336,[Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C,SMILES,1D,N,Y
+2748443,52336,""InChI=1S/C25H21N3O3S.ClH/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30;/h5-13H,1-4H3;1H"",InChI,1D,N,Y
+2748441,52336,JGVWCANSWKRBCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748445,52358,SJFYGUKHUNLZTK-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748444,52358,[Cl-].[Cl-].C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31,SMILES,1D,N,Y
+2748446,52358,InChI=1S/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2,InChI,1D,N,Y
+2748449,52364,XSAYZAUNJMRRIR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748447,52364,CC(=O)c1ccc2ccccc2c1,SMILES,1D,N,Y
+2748448,52364,""InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3"",InChI,1D,N,Y
+2748452,52374,CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2748451,52374,XNLFLZXNXQVPII-YIWOKQJZSA-N,InChIKey,1D,N,Y
+2748450,52374,""InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1"",InChI,1D,N,Y
+2748454,52377,[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C,SMILES,1D,N,Y
+2748455,52377,""InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1"",InChI,1D,N,Y
+2748453,52377,VVZNLLXLOKRQPH-NZIRWOIASA-N,InChIKey,1D,N,Y
+2748457,52378,""InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1"",InChI,1D,N,Y
+2748458,52378,[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C,SMILES,1D,N,Y
+2749236,58572,""InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1"",InChI,1D,N,Y
+2749234,58572,CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749237,58588,C12=C(OC(C3=C(C(=C(C(=C3*)*)*)*)*)=C(C1=O)[O-])C(=C(C(=C2*)*)*)*,SMILES,1D,N,Y
+2749241,58604,""InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2749240,58604,C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)[O-],SMILES,1D,N,Y
+2749239,58604,WZNJWVWKTVETCG-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2749243,58607,[H]C(C([H])=C(O)C([O-])=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H],SMILES,1D,N,Y
+2749242,58607,HRJXKKSJPNWKCP-JMERFSKESA-M,InChIKey,1D,N,Y
+2749244,58607,""InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/t12-,13-,19-/m0/s1"",InChI,1D,N,Y
+2749247,58614,Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1,SMILES,1D,N,Y
+2749245,58614,""InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2749246,58614,OCLCLRXKNJCOJD-UMMCILCDSA-L,InChIKey,1D,N,Y
+2749248,58627,UJFQJDAESQJXTG-UFUZVNNQSA-L,InChIKey,1D,N,Y
+2749250,58627,[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O,SMILES,1D,N,Y
+2749249,58627,""InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1"",InChI,1D,N,Y
+2749253,58633,""InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1"",InChI,1D,N,Y
+2749251,58633,[NH3+][C@H]1CCOC1=O,SMILES,1D,N,Y
+2749252,58633,QJPWUUJVYOJNMH-VKHMYHEASA-O,InChIKey,1D,N,Y
+2749254,58637,WCJYZUFKKTYNLB-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749256,58637,[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O,SMILES,1D,N,Y
+2749255,58637,""InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2"",InChI,1D,N,Y
+2749257,58639,NC(=O)NC1=NC(=O)NC1(O)C([O-])=O,SMILES,1D,N,Y
+2749259,58639,WHKYNCPIXMNTRQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749258,58639,""InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1"",InChI,1D,N,Y
+2749262,58644,NC(=[NH2+])NCCCCNC(=O)C=Cc1ccc(O)cc1,SMILES,1D,N,Y
+2749261,58644,""InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1"",InChI,1D,N,Y
+2749260,58644,AKIHYQWCLCDMMI-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749265,58650,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H]([NH3+])C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749263,58650,""InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1"",InChI,1D,N,Y
+2749264,58650,ZIOILIBSCHTXHY-XXTOJQTLSA-N,InChIKey,1D,N,Y
+2749268,58661,LZMSXDHGHZKXJD-VJANTYMQSA-O,InChIKey,1D,N,Y
+2749266,58661,""InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2749267,58661,[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O,SMILES,1D,N,Y
+2749270,58677,MNYDLIUNNOCPHG-FJWDCHQMSA-J,InChIKey,1D,N,Y
+2749269,58677,[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2749271,58677,""InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2749274,58683,""InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2"",InChI,1D,N,Y
+2749273,58683,CQQGIWJSICOUON-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749272,58683,OC(CS([O-])(=O)=O)C([O-])=O,SMILES,1D,N,Y
+2749276,58685,[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O,SMILES,1D,N,Y
+2749277,58685,PSBHIGYNXQIUQY-YUMQZZPRSA-M,InChIKey,1D,N,Y
+2749275,58685,""InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1"",InChI,1D,N,Y
+2749278,58696,RROPNRTUMVVUED-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749941,161680,WZPBZJONDBGPKJ-VEHQQRBSSA-N,InChIKey,1D,N,Y
+2749942,161680,C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O,SMILES,1D,N,Y
+2749945,167099,""InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)"",InChI,1D,N,Y
+2749944,167099,O=c1[nH]sc2ccccc12,SMILES,1D,N,Y
+2749943,167099,DMSMPAJRVJJAGA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749947,174690,""InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3"",InChI,1D,N,Y
+2749946,174690,STJMRWALKKWQGH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749948,174690,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,SMILES,1D,N,Y
+2749949,175763,VWFJDQUYCIWHTN-YFVJMOTDSA-K,InChIKey,1D,N,Y
+2749950,175763,CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749951,175763,""InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+"",InChI,1D,N,Y
+2749952,190358,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,InChI,1D,N,Y
+2749953,190358,DMLAVOWQYNRWNQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749954,190358,c1ccc(cc1)N=Nc1ccccc1,SMILES,1D,N,Y
+2749955,195280,""InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1"",InChI,1D,N,Y
+2749957,195280,SXYIRMFQILZOAM-HVNFFKDJSA-N,InChIKey,1D,N,Y
+2749956,195280,[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3,SMILES,1D,N,Y
+2749959,222169,""InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2749960,222169,OC(=O)[C@H]1CCCNC1,SMILES,1D,N,Y
+2749958,222169,XJLSEXAGTJCILF-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2749961,230243,NLUGUZJQJYVUHS-IDXDZYHTSA-N,InChIKey,1D,N,Y
+2749963,230243,[H][C@]12C[C@H]3OC(=O)\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1,SMILES,1D,N,Y
+2749962,230243,""InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1"",InChI,1D,N,Y
+2749965,231935,""InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2"",InChI,1D,N,Y
+2749964,231935,OCC(O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2749966,231935,AWUCVROLDVIAJX-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749968,244418,""InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1"",InChI,1D,N,Y
+2749967,244418,[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C,SMILES,1D,N,Y
+2749969,244418,NETSQGRTUNRXEO-XUXIUFHCSA-N,InChIKey,1D,N,Y
+2749972,261649,O[Bi]1OC(=O)c2ccccc2O1,SMILES,1D,N,Y
+2749970,261649,""InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3"",InChI,1D,N,Y
+2749971,261649,ZREIPSZUJIFJNP-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2749973,262350,OTLNPYWUJOZPPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749975,262350,""InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)"",InChI,1D,N,Y
+2749974,262350,OC(=O)c1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2749978,267413,""InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+"",InChI,1D,N,Y
+2749977,267413,IPOKCKJONYRRHP-FMQUCBEESA-N,InChIKey,1D,N,Y
+2749976,267413,OC(=O)CCNC(=O)c1ccc(cc1)\N=N\c1ccc(O)c(c1)C(O)=O,SMILES,1D,N,Y
+2749981,282234,[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,SMILES,1D,N,Y
+2749979,282234,""InChI=1S/C41H66O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1"",InChI,1D,N,Y
+2749980,282234,WWCGMGNIMDOEGK-XWQQVMAMSA-N,InChIKey,1D,N,Y
+2749983,330772,ZGCSNRKSJLVANE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749982,330772,Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21,SMILES,1D,N,Y
+2749984,330772,""InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)"",InChI,1D,N,Y
+2749986,337298,CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,SMILES,1D,N,Y
+2749985,337298,AIWRTTMUVOZGPW-HSPKUQOVSA-N,InChIKey,1D,N,Y
+2749987,337298,""InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1"",InChI,1D,N,Y
+2749990,356010,[NH3+]CCCCC([O-])=O,SMILES,1D,N,Y
+2749988,356010,""InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)"",InChI,1D,N,Y
+2749989,356010,JJMDCOVWQOJGCB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749992,365445,[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34,SMILES,1D,N,Y
+2749993,365445,""InChI=1S/C23H28N2O2.C4H4O4/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25;5-3(6)1-2-4(7)8/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,21-;/m1./s1"",InChI,1D,N,Y
+2749991,365445,PITGWFXAOQMFES-PGZVNSLNSA-N,InChIKey,1D,N,Y
+2750985,16265,""InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)"",InChI,1D,N,Y
+2750990,16275,IKKLDISSULFFQO-DJMILUHSSA-N,InChIKey,1D,N,Y
+2750988,16275,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2750989,16275,""InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+"",InChI,1D,N,Y
+2750993,16281,WKDXBDTUVVLFQV-CCAGOZQPSA-N,InChIKey,1D,N,Y
+2750991,16281,""InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-"",InChI,1D,N,Y
+2750992,16281,OC(=O)\C=C/C(=CC(O)=O)/C=C\C(O)=O,SMILES,1D,N,Y
+2750995,16283,LEVWYRKDKASIDU-IMJSIDKUSA-N,InChIKey,1D,N,Y
+2750996,16283,N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750994,16283,""InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1"",InChI,1D,N,Y
+2750998,16298,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750997,16298,""InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2750999,16298,GACTWZZMVMUKNG-KVTDHHQDSA-N,InChIKey,1D,N,Y
+2751001,16302,CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO,SMILES,1D,N,Y
+2751002,16302,FPIPGXGPPPQFEQ-IOUUIBBYSA-N,InChIKey,1D,N,Y
+2751000,16302,""InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+"",InChI,1D,N,Y
+2751004,16303,PECYZEOJVXMISF-REOHCLBHSA-N,InChIKey,1D,N,Y
+2751003,16303,NC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2751005,16303,""InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1"",InChI,1D,N,Y
+2751008,16312,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2751006,16312,MIHNUBCEFJLAGN-DMMBONCOSA-N,InChIKey,1D,N,Y
+2751007,16312,""InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2751009,16324,RAFHKEAPVIWLJC-KQOHHTLASA-N,InChIKey,1D,N,Y
+2751011,16324,""InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1"",InChI,1D,N,Y
+2751010,16324,CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC1(OCC(=O)O1)c4c3C2=O,SMILES,1D,N,Y
+2751014,16346,""InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1"",InChI,1D,N,Y
+2751012,16346,C[C@H](O)c1ccccc1,SMILES,1D,N,Y
+2751013,16346,WAPNOHKVXSQRPX-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2751016,16356,ZOOGRGPOEVQQDX-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2751017,16356,""InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2751015,16356,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O,SMILES,1D,N,Y
+2751019,16357,""InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2751020,16357,N[C@@H](Cn1cccn1)C(O)=O,SMILES,1D,N,Y
+2751018,16357,PIGOPELHGLPKLL-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2751022,16368,""InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1"",InChI,1D,N,Y
+2751021,16368,DHLPMLVSBRRUGA-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2751023,16368,[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1,SMILES,1D,N,Y
+2751024,16369,O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2751025,16369,""InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1"",InChI,1D,N,Y
+2751026,16369,QUURPCHWPQNNGL-ZAFYKAAXSA-N,InChIKey,1D,N,Y
+2751029,16373,C=1N=CNC1C[C@@H](C(=O)O)O,SMILES,1D,N,Y
+2751027,16373,""InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2751028,16373,ACZFBYCNAVEFLC-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2751031,16378,LXRUAYBIUSUULX-HRFVKAFMSA-L,InChIKey,1D,N,Y
+2751032,16378,""InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1"",InChI,1D,N,Y
+2751030,16378,C[C@@H]([C@H](N)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2751033,16404,[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O,SMILES,1D,N,Y
+2751035,16404,QGWDYPREORDRIT-LPXJIFNVSA-N,InChIKey,1D,N,Y
+2751034,16404,""InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1"",InChI,1D,N,Y
+2751036,16421,QIIZYFWCULOBMW-GBNDHIKLSA-N,InChIKey,1D,N,Y
+2751038,16421,CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2751037,16421,""InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1"",InChI,1D,N,Y
+2751040,16431,CCEFMUBVSUDRLG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751041,16431,CC(=C)C1CCC2(C)OC2C1,SMILES,1D,N,Y
+2751039,16431,""InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3"",InChI,1D,N,Y
+2751043,16432,DKXNBNKWCZZMJT-IEGVJGBQSA-N,InChIKey,1D,N,Y
+2751044,16432,OC[C@@H](O)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O,SMILES,1D,N,Y
+2750986,16265,UIUJIQZEACWQSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748460,52388,ORZKEIGPXNMCHC-BZBPNLPVSA-N,InChIKey,1D,N,Y
+2748459,52388,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO,SMILES,1D,N,Y
+2748463,52400,COCC(=O)c1ccccc1,SMILES,1D,N,Y
+2748462,52400,""InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3"",InChI,1D,N,Y
+2748464,52400,YRNDGUSDBCARGC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748467,52409,NSDWWGAIPUNJAX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748466,52409,C=C1C=CC=CC1=O,SMILES,1D,N,Y
+2748465,52409,""InChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2"",InChI,1D,N,Y
+2748470,52416,UTRDMNMBFXKKFY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748469,52416,C=C1C=CC(=N)C=C1,SMILES,1D,N,Y
+2748468,52416,""InChI=1S/C7H7N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H2"",InChI,1D,N,Y
+2748472,52426,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12,SMILES,1D,N,Y
+2748473,52426,""InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1"",InChI,1D,N,Y
+2748471,52426,ZULNQPCZALKHMF-LBZOJLJLSA-N,InChIKey,1D,N,Y
+2748476,52430,ZDSSCYCDBASEJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748475,52430,OC(=O)CC(=O)Nc1ccccc1C(O)=O,SMILES,1D,N,Y
+2748474,52430,""InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)"",InChI,1D,N,Y
+2748477,52439,SNBUBQHDYVFSQF-HIFRSBDPSA-M,InChIKey,1D,N,Y
+2748478,52439,""InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1"",InChI,1D,N,Y
+2748479,52439,[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O,SMILES,1D,N,Y
+2748480,52449,MEASLHGILYBXFO-XTDASVJISA-N,InChIKey,1D,N,Y
+2748482,52449,""InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+"",InChI,1D,N,Y
+2748481,52449,CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O,SMILES,1D,N,Y
+2748483,52455,[207Pb],SMILES,1D,N,Y
+2748484,52455,WABPQHHGFIMREM-IGMARMGPSA-N,InChIKey,1D,N,Y
+2748485,52455,InChI=1S/Pb/i1+0,InChI,1D,N,Y
+2748486,52461,""InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1"",InChI,1D,N,Y
+2748487,52461,[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2748488,52461,DTMNMDQQDKQKIE-INDMIFKZSA-N,InChIKey,1D,N,Y
+2748489,52463,PZSFDLBSQBBRAM-GZRFBZBPSA-N,InChIKey,1D,N,Y
+2748491,52463,[H][C@@]12CCC(C)=C1C[C@@]1(C)CCC(C(C)C)=C1CC[C@@H]2C,SMILES,1D,N,Y
+2748490,52463,""InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1"",InChI,1D,N,Y
+2748494,52467,""InChI=1S/C12H17N.2C10H15.C6H6Te.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1"",InChI,1D,N,Y
+2748456,52378,YNMORHVGYFUEDW-CPYZXPJNSA-N,InChIKey,1D,N,Y
+2748493,52467,RPDSIHOQFFKKDR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748492,52467,CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C,SMILES,1D,N,Y
+2748495,52472,GVXWGQLSDZJHFY-DIZWBPKDSA-N,InChIKey,1D,N,Y
+2748497,52472,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2748496,52472,""InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1"",InChI,1D,N,Y
+2748498,52473,FC(F)(F)S(=O)(=O)O[*],SMILES,1D,N,Y
+2748501,52482,""InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1"",InChI,1D,N,Y
+2748499,52482,CYOURYOZWLIJFB-LWYYNNOASA-N,InChIKey,1D,N,Y
+2748500,52482,[H][C@]12CC=C(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C,SMILES,1D,N,Y
+2748504,52487,YCLCHPWRGSDZKL-SLFFLAALSA-N,InChIKey,1D,N,Y
+2748503,52487,""InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1"",InChI,1D,N,Y
+2748502,52487,[H]C(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C,SMILES,1D,N,Y
+2748505,52489,C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC(O)=O)=C7CC(O)=O)=C(CCC(O)=O)[C@]5(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O,SMILES,1D,N,Y
+2748507,52542,Clc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2,SMILES,1D,N,Y
+2748461,52388,""InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1"",InChI,1D,N,Y
+2748506,52542,WFJQUYQMFBCTOM-DRCNEUIKSA-N,InChIKey,1D,N,Y
+2748508,52542,""InChI=1S/C20H13ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+"",InChI,1D,N,Y
+2748511,52543,CKRCDHXXHGBZOW-RQLZAZMRSA-N,InChIKey,1D,N,Y
+2748510,52543,c1cc2cc3cc(-c4cc5cc6ccc(cc7ccc(cc8ccc(cc4[nH]5)n8)[nH]7)n6)c(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3,SMILES,1D,N,Y
+2748509,52543,""InChI=1S/C40H26N8/c1-3-25-15-29-9-11-33(45-29)21-39-37(19-35(47-39)17-31-7-5-27(43-31)13-23(1)41-25)38-20-36-18-32-8-6-28(44-32)14-24-2-4-26(42-24)16-30-10-12-34(46-30)22-40(38)48-36/h1-22,41-42,47-48H/b23-13-,24-14-,25-15-,26-16-,27-13-,28-14-,29-15-,30-16-,31-17-,32-18-,33-21-,34-22-,35-17-,36-18-,39-21-,40-22-"",InChI,1D,N,Y
+2749280,58696,""InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1"",InChI,1D,N,Y
+2749279,58696,Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1,SMILES,1D,N,Y
+2749281,58702,DTBNBXWJWCWCIK-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2749282,58702,[O-]C(=O)C(=C)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749283,58702,""InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3"",InChI,1D,N,Y
+2749286,58709,[H]C(=O)N[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2749284,58709,""InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1"",InChI,1D,N,Y
+2749285,58709,QGYFHZBDXXNYAX-RTXATJJPSA-L,InChIKey,1D,N,Y
+2749287,58718,CC(=O)N[C@@H](CS[*])C([O-])=O,SMILES,1D,N,Y
+2749288,58725,""InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1"",InChI,1D,N,Y
+2749290,58725,[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749289,58725,XHMJOUIAFHJHBW-IVMDWMLBSA-M,InChIKey,1D,N,Y
+2749291,58738,CQQGIWJSICOUON-REOHCLBHSA-L,InChIKey,1D,N,Y
+2749292,58738,""InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1"",InChI,1D,N,Y
+2749293,58738,O[C@@H](CS([O-])(=O)=O)C([O-])=O,SMILES,1D,N,Y
+2749294,58741,CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2,SMILES,1D,N,Y
+2749295,58741,QCWXXDQFRHDXNM-IEEIVXFASA-K,InChIKey,1D,N,Y
+2749296,58741,""InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-3/t16-,20-,31+;/m0./s1"",InChI,1D,N,Y
+2749299,58747,CTPQAXVNYGZUAJ-UOTPTPDRSA-D,InChIKey,1D,N,Y
+2749297,58747,O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2749298,58747,""InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2749301,58756,OINNEUNVOZHBOX-QIRCYJPOSA-K,InChIKey,1D,N,Y
+2749302,58756,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749300,58756,""InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+"",InChI,1D,N,Y
+2749303,58758,[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749304,58758,""InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1"",InChI,1D,N,Y
+2749305,58758,PIUSLWSYOYFRFR-BQBZGAKWSA-M,InChIKey,1D,N,Y
+2749306,58770,SQVRNKJHWKZAKO-YRMXFSIDSA-M,InChIKey,1D,N,Y
+2749307,58770,[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2749308,58770,""InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1"",InChI,1D,N,Y
+2749311,58784,NOYKDOHWNYIPQD-MYAUCQMWSA-J,InChIKey,1D,N,Y
+2749310,58784,""InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1"",InChI,1D,N,Y
+2749309,58784,CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2749312,58787,HTYJHFRYROLBDM-YINSCCIPSA-J,InChIKey,1D,N,Y
+2749314,58787,[H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2749313,58787,""InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2749317,58804,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O,SMILES,1D,N,Y
+2749316,58804,""InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2749315,58804,DJVAMCYXFUWMLS-QUPGBHKMSA-M,InChIKey,1D,N,Y
+2749318,58806,""InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2749320,58806,OC[C@H]1OCC(=O)C([O-])=C1,SMILES,1D,N,Y
+2749319,58806,XUKJGZOHRVCEJL-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2749323,58807,""InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2749322,58807,OC[C@@H]1CC(=O)C([O-])=CO1,SMILES,1D,N,Y
+2749321,58807,ZXCYXCIWKAILMP-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2749326,58821,[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2749324,58821,""InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2749325,58821,LKJRXYMJDDAXEN-LENLPTBCSA-K,InChIKey,1D,N,Y
+2749328,58824,AGGIJOLULBJGTQ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749994,388118,OPSLITXOPCRIRO-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2749997,391960,HXGBXQDTNZMWGS-RUZDIDTESA-N,InChIKey,1D,N,Y
+2749996,388118,""InChI=1S/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/t12-/m0/s1"",InChI,1D,N,Y
+2749999,391960,[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2749998,391960,""InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1"",InChI,1D,N,Y
+2750001,404903,JUZNIMUFDBIJCM-ANEDZVCMSA-N,InChIKey,1D,N,Y
+2750002,404903,[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O,SMILES,1D,N,Y
+2750000,404903,""InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1"",InChI,1D,N,Y
+2750003,405237,FSBIGDSBMBYOPN-VKHMYHEASA-N,InChIKey,1D,N,Y
+2750004,405237,""InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1"",InChI,1D,N,Y
+2750005,405237,NC(=N)NOCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2750008,439329,CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2750007,439329,DBGIVFWFUFKIQN-VIFPVBQESA-N,InChIKey,1D,N,Y
+2750006,439329,""InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1"",InChI,1D,N,Y
+2750010,443725,GJXWDTUCERCKIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750009,443725,""InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)"",InChI,1D,N,Y
+2749995,388118,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O,SMILES,1D,N,Y
+2750011,443725,ON(CCCP(O)(O)=O)C=O,SMILES,1D,N,Y
+2750014,456215,""InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2750013,456215,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2750012,456215,UDMBCSSLTHHNCD-KQYNXXCUSA-L,InChIKey,1D,N,Y
+2750015,480999,GBABOYUKABKIAF-IELIFDKJSA-N,InChIKey,1D,N,Y
+2750016,480999,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC,SMILES,1D,N,Y
+2750017,480999,""InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1"",InChI,1D,N,Y
+2750020,495055,WHGYBXFWUBPSRW-FOUAGVGXSA-N,InChIKey,1D,N,Y
+2750019,495055,""InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1"",InChI,1D,N,Y
+2750018,495055,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,SMILES,1D,N,Y
+2750021,495639,""InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H"",InChI,1D,N,Y
+2750022,495639,JKNKNWJNCOJPLI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750023,495639,OC1OC(=O)c2ccccc12,SMILES,1D,N,Y
+2750024,521021,CCCCNc1ccc(cc1)C(O)=O,SMILES,1D,N,Y
+2750025,521021,""InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2750026,521021,YCCRFDDXAVMSLM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750029,525464,""InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1"",InChI,1D,N,Y
+2750027,525464,CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1,SMILES,1D,N,Y
+2750028,525464,RIVKDDXPCFBMOV-PTDQARIVSA-N,InChIKey,1D,N,Y
+2750030,527437,""InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1"",InChI,1D,N,Y
+2750032,527437,CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC,SMILES,1D,N,Y
+2750031,527437,PFXOKSFCNLTBGK-YFWOXBOYSA-N,InChIKey,1D,N,Y
+2750035,528967,OIUCZFOCUKYLRK-QNAIHFNASA-N,InChIKey,1D,N,Y
+2750033,528967,CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1,SMILES,1D,N,Y
+2750034,528967,""InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1"",InChI,1D,N,Y
+2750037,530615,""InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1"",InChI,1D,N,Y
+2750036,530615,VWFCHDSQECPREK-LURJTMIESA-L,InChIKey,1D,N,Y
+2750038,530615,N=1C(N(C[C@H](OCP(=O)([O-])[O-])CO)C=CC1N)=O,SMILES,1D,N,Y
+2750039,546274,""InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)"",InChI,1D,N,Y
+2750041,546274,QBHBHOSRLDPIHG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750040,546274,OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2750044,553473,[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O,SMILES,1D,N,Y
+2750714,15482,""InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2750717,15483,""InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1"",InChI,1D,N,Y
+2750718,15483,ATTJZXQHBIJXLV-AWVQIHIZSA-N,InChIKey,1D,N,Y
+2750719,15483,CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750721,15496,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN,SMILES,1D,N,Y
+2750722,15496,HHFBTTVZSVBPFP-CITAKDKDSA-N,InChIKey,1D,N,Y
+2750720,15496,""InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2750724,15503,[H]C(CCCC(O)=O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750725,15503,JLSPXYVUFSDGNY-UYRKPTJQSA-N,InChIKey,1D,N,Y
+2750723,15503,""InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2750727,15514,""InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1"",InChI,1D,N,Y
+2750726,15514,CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750728,15514,JDEPVTUUCBFJIW-YQVDHACTSA-N,InChIKey,1D,N,Y
+2750731,15515,""InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2750729,15515,VEVJTUNLALKRNO-TYHXJLICSA-N,InChIKey,1D,N,Y
+2750730,15515,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1,SMILES,1D,N,Y
+2750733,15521,CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N,SMILES,1D,N,Y
+2750734,15521,""InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1"",InChI,1D,N,Y
+2750732,15521,YMCXGHLSVALICC-GMHMEAMDSA-N,InChIKey,1D,N,Y
+2750736,15527,""InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1"",InChI,1D,N,Y
+2750737,15527,JYLSVNBJLYCSSW-IBYUJNRCSA-N,InChIKey,1D,N,Y
+2750735,15527,CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750739,15542,APTYNAZODMUFPO-CITAKDKDSA-N,InChIKey,1D,N,Y
+2750738,15542,""InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2750740,15542,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1,SMILES,1D,N,Y
+2750742,15556,""InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1"",InChI,1D,N,Y
+2750741,15556,[H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O,SMILES,1D,N,Y
+2750743,15556,YCLHGWBUIYKBPM-ABXKVQRYSA-N,InChIKey,1D,N,Y
+2750744,15564,O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750745,15564,UKFMEOHAOCKDOL-YLWLKBPMSA-N,InChIKey,1D,N,Y
+2750746,15564,""InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1"",InChI,1D,N,Y
+2750748,15566,""InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1"",InChI,1D,N,Y
+2750749,15566,PTPROPUVXIZJPL-HCWXCVPCSA-N,InChIKey,1D,N,Y
+2750747,15566,O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2750752,15579,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2748513,52563,""InChI=1S/C60H38N12/c1-5-37-27-41-9-17-49(65-41)57(50-18-10-42(66-50)28-38-6-2-34(62-38)25-33(1)61-37)59-53-21-13-45(69-53)31-47-15-23-55(71-47)60(56-24-16-48(72-56)32-46-14-22-54(59)70-46)58-51-19-11-43(67-51)29-39-7-3-35(63-39)26-36-4-8-40(64-36)30-44-12-20-52(58)68-44/h1-32,61,63,66,68-69,72H/b33-25-,34-25-,35-26-,36-26-,37-27-,38-28-,39-29-,40-30-,41-27-,42-28-,43-29-,44-30-,45-31-,46-32-,47-31-,48-32-,57-49+,57-50+,58-51+,58-52+,59-53+,59-54+,60-55+,60-56+"",InChI,1D,N,Y
+2748517,52583,""InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/b15-9-,16-10-,19-11-,20-12-"",InChI,1D,N,Y
+2748518,52583,FWBFDXIBOYYUPH-DBLYXWCISA-N,InChIKey,1D,N,Y
+2748519,52583,C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1n2)[nH]5)n4)[nH]3,SMILES,1D,N,Y
+2748520,52598,[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](OS(O)(=O)=O)[C@H]([C@@H](CO)O2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)[C@@H]([C@H]1O)O)CO,SMILES,1D,N,Y
+2748521,52601,O([C@]1(O[C@@]([C@@H]([C@H](C1)O)NC(C)=O)([H])[C@H](O)[C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(=O)C)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)CO)C(O)=O)[C@@H]([C@@H](O)[C@@]6(O[C@](O[C@@H]7[C@H]([C@H](O[C@@H]8[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]8O)O)CO)O[C@@H]([C@@H]7O)CO)O)(C[C@H](O)[C@H]6NC(C)=O)C(O)=O)[H])CO,SMILES,1D,N,Y
+2748522,52624,InChI=1S/Sb/i1-1,InChI,1D,N,Y
+2748524,52624,[121Sb],SMILES,1D,N,Y
+2748523,52624,WATWJIUSRGPENY-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2748525,52635,SIXSYDAISGFNSX-IGMARMGPSA-N,InChIKey,1D,N,Y
+2748527,52635,[45Sc],SMILES,1D,N,Y
+2748526,52635,InChI=1S/Sc/i1+0,InChI,1D,N,Y
+2748528,52639,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O,SMILES,1D,N,Y
+2748530,52644,QTQBFRLXJHHRMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748531,52644,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC,SMILES,1D,N,Y
+2748529,52644,""InChI=1S/C49H96O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-48(50)53-45-47(52-44-41-38-35-18-15-12-9-6-3)46-54-49(51)43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3"",InChI,1D,N,Y
+2748532,52645,""InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h15-16,19-21H,2-14,17-18H2,1H3/b16-15+/t19-/m0/s1"",InChI,1D,N,Y
+2748534,52645,CCCCCCCCCCCCCC\C=C\OC[C@@H](O)CO,SMILES,1D,N,Y
+2748533,52645,CBTIUALKZHXQNM-VVLLFNJHSA-N,InChIKey,1D,N,Y
+2748536,52652,[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C,SMILES,1D,N,Y
+2748537,52652,""InChI=1S/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30-31H,6-8H2,1-5H3;1H"",InChI,1D,N,Y
+2748535,52652,VWOLRKMFAJUZGM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748540,52663,[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748539,52663,""InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2"",InChI,1D,N,Y
+2748538,52663,DLDZEZAAVSPZBP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748512,52563,c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc([nH]5)c(-c5c6ccc(cc7ccc(cc8ccc(cc9ccc5[nH]9)n8)[nH]7)n6)c5ccc(cc6ccc3[nH]6)n5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3,SMILES,1D,N,Y
+2748543,52678,COc1cccc(O)c1,SMILES,1D,N,Y
+2748542,52678,ASHGTJPOSUFTGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748541,52678,""InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3"",InChI,1D,N,Y
+2748544,52748,CCN(CC)c1ccc2c([Ir](O\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5n4C)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4n3C)c(=O)oc2c1,SMILES,1D,N,Y
+2748545,52749,CCN(CC)c1ccc2c([Ir](O\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5s4)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4s3)c(=O)oc2c1,SMILES,1D,N,Y
+2748548,52771,""InChI=1S/C18H23N2.HI/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2748546,52771,WIPKWLIHFGTFQV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748547,52771,[I-].CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1,SMILES,1D,N,Y
+2748550,52788,DPKHZNPWBDQZCN-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2748549,52788,""InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1"",InChI,1D,N,Y
+2748551,52788,[H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C,SMILES,1D,N,Y
+2748554,52796,""InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1"",InChI,1D,N,Y
+2748553,52796,JSUSGWOUEVOMBB-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2748552,52796,CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12,SMILES,1D,N,Y
+2748555,52815,""InChI=1S/C16H12N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8H,17-18H2/q+1"",InChI,1D,N,Y
+2748557,52815,Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1,SMILES,1D,N,Y
+2748556,52815,DHRJOYDLBMLIFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748560,52816,[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2748558,52816,SEJDJGWZQZQVEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748559,52816,""InChI=1S/C46H79N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45/h32-39,42-43H,4-31,40-41H2,1-3H3/q+1"",InChI,1D,N,Y
+2748563,52817,""InChI=1S/C61H99N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3/q+1"",InChI,1D,N,Y
+2748514,52563,KFVJBQGBBZTRQL-FFRXQIMTSA-N,InChIKey,1D,N,Y
+2749327,58824,""InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2"",InChI,1D,N,Y
+2749329,58824,[O-]C(=O)CS([O-])(=O)=O,SMILES,1D,N,Y
+2749330,58848,CSCCCCCCC(N(O)O)C([O-])=O,SMILES,1D,N,Y
+2749332,58848,""InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1"",InChI,1D,N,Y
+2749331,58848,BMIHHOYYQXWVEG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749334,58850,""InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1"",InChI,1D,N,Y
+2749335,58850,NC(=O)[C@@H](O)[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2749333,58850,VQTLPSCRBFYDNX-LWMBPPNESA-N,InChIKey,1D,N,Y
+2749336,58854,Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1,SMILES,1D,N,Y
+2749338,58854,""InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1"",InChI,1D,N,Y
+2749337,58854,QXDMVWOCXHMTPE-XINAWCOVSA-M,InChIKey,1D,N,Y
+2749339,58855,[*]C[NH2+][*],SMILES,1D,N,Y
+2749340,58864,""InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1"",InChI,1D,N,Y
+2749341,58864,OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2749342,58864,XWPBBHHZDYSYMS-ZXRVKKJVSA-M,InChIKey,1D,N,Y
+2749345,58884,XKJVEVRQMLKSMO-SSDOTTSWSA-K,InChIKey,1D,N,Y
+2749344,58884,O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749343,58884,""InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1"",InChI,1D,N,Y
+2749346,58885,""InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1"",InChI,1D,N,Y
+2749347,58885,OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749348,58885,HSCJRCZFDFQWRP-JZMIEXBBSA-L,InChIKey,1D,N,Y
+2749349,58899,O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2749350,58902,[NH3+][C@@H](CC(=O)NO)C([O-])=O,SMILES,1D,N,Y
+2749352,58902,""InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1"",InChI,1D,N,Y
+2749351,58902,ZBYVTTSIVDYQSO-REOHCLBHSA-N,InChIKey,1D,N,Y
+2749353,58919,BRYCUMKDWMEGMK-BYPYZUCNSA-O,InChIKey,1D,N,Y
+2749354,58919,NC(=O)[C@@H]1C[NH2+]CCN1,SMILES,1D,N,Y
+2749355,58919,""InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1"",InChI,1D,N,Y
+2749357,58920,""InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2749356,58920,[O-]C(=O)[C@@H]1CNCC[NH2+]1,SMILES,1D,N,Y
+2749358,58920,JSSXHAMIXJGYCS-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2749360,58922,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O,SMILES,1D,N,Y
+2749361,58922,PVHLMTREZMEJCG-GDTLVBQBSA-N,InChIKey,1D,N,Y
+2749359,58922,""InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1"",InChI,1D,N,Y
+2749362,58924,[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C,SMILES,1D,N,Y
+2749363,58924,""InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1"",InChI,1D,N,Y
+2749364,58924,MXYATHGRPJZBNA-KRFUXDQASA-M,InChIKey,1D,N,Y
+2749365,58934,FIOHTMQGSFVHEZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749366,58934,""InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1"",InChI,1D,N,Y
+2749367,58934,CC([NH2+]C(C)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749369,58939,""InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2"",InChI,1D,N,Y
+2749368,58939,RRUVJGASJONMDY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2749370,58939,CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N,SMILES,1D,N,Y
+2749372,58960,NPTGVVKPLWFPPX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749371,58960,""InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)"",InChI,1D,N,Y
+2749373,58960,Cc1cc(Cl)nc(N)n1,SMILES,1D,N,Y
+2749374,58961,YLEARPUNMCCKMP-DOFZRALJSA-N,InChIKey,1D,N,Y
+2749376,58961,""InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-"",InChI,1D,N,Y
+2749375,58961,CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O,SMILES,1D,N,Y
+2749377,58965,""InChI=1S/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b23-22+;;"",InChI,1D,N,Y
+2749379,58965,MDNHFVJYEPHAAQ-VPMNAVQSSA-L,InChIKey,1D,N,Y
+2749378,58965,[Na+].[Na+].COc1ccc(cc1\N=N\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O,SMILES,1D,N,Y
+2749381,58966,""InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)"",InChI,1D,N,Y
+2749382,58966,FUYCAQNCWDAOLQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749380,58966,CC(C)CCCC(C)CCCC(C)CCC(O)=O,SMILES,1D,N,Y
+2749383,58983,LSXOJNHPYUBBIS-FQEVSTJZSA-O,InChIKey,1D,N,Y
+2749385,58983,CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O,SMILES,1D,N,Y
+2750043,553473,""InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1"",InChI,1D,N,Y
+2750042,553473,NNULBSISHYWZJU-LLKWHZGFSA-N,InChIKey,1D,N,Y
+2750045,568021,Oc1ccc2sc(=O)oc2c1,SMILES,1D,N,Y
+2750047,568021,SLYPOVJCSQHITR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750046,568021,""InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H"",InChI,1D,N,Y
+2750050,583099,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m1/s1"",InChI,1D,N,Y
+2750048,583099,KKOXKGNSUHTUBV-CABCVRRESA-N,InChIKey,1D,N,Y
+2750049,583099,[H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2750052,600103,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O,SMILES,1D,N,Y
+2750051,600103,DOAKLVKFURWEDJ-RWDRXURGSA-N,InChIKey,1D,N,Y
+2750053,600103,""InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1"",InChI,1D,N,Y
+2750056,652822,[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C,SMILES,1D,N,Y
+2750054,652822,UAIXRPCCYXNJMQ-RZIPZOSSSA-N,InChIKey,1D,N,Y
+2750055,652822,""InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1"",InChI,1D,N,Y
+2750058,681848,XFDJYSQDBULQSI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750057,681848,""InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3"",InChI,1D,N,Y
+2750059,681848,CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2750061,681850,""InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)"",InChI,1D,N,Y
+2750060,681850,IKENVDNFQMCRTR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750062,681850,Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1,SMILES,1D,N,Y
+2750065,691037,VWVSBHGCDBMOOT-IIEHVVJPSA-N,InChIKey,1D,N,Y
+2750064,691037,""InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1"",InChI,1D,N,Y
+2750063,691037,[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2750066,31,NFLGAXVYCFJBMK-DTWKUNHWSA-N,InChIKey,1D,N,Y
+2750067,31,CC(C)[C@H]1CC[C@H](C)CC1=O,SMILES,1D,N,Y
+2750068,31,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1"",InChI,1D,N,Y
+2750071,41,CC(C)[C@@H]1CCC(C)=CC1=O,SMILES,1D,N,Y
+2750069,41,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1"",InChI,1D,N,Y
+2750070,41,YSTPAHQEHQSRJD-VIFPVBQESA-N,InChIKey,1D,N,Y
+2750073,128,[H][C@@]1(CCC(C)=CC1)C(C)(C)O,SMILES,1D,N,Y
+2750072,128,WUOACPNHFRMFPN-SECBINFHSA-N,InChIKey,1D,N,Y
+2750074,128,""InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1"",InChI,1D,N,Y
+2750077,153,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1"",InChI,1D,N,Y
+2750075,153,KRCZYMFUWVJCLI-UTLUCORTSA-N,InChIKey,1D,N,Y
+2750076,153,C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C,SMILES,1D,N,Y
+2750080,228,DNWZWUWUDAGNJB-RKDXNWHRSA-N,InChIKey,1D,N,Y
+2750078,228,C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C,SMILES,1D,N,Y
+2750079,228,""InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1"",InChI,1D,N,Y
+2750083,301,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1"",InChI,1D,N,Y
+2750081,301,[H][C@@]1(CC=C(C)C=C1)C(C)C,SMILES,1D,N,Y
+2750082,301,OGLDWXZKYODSOB-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2750085,444,""InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1"",InChI,1D,N,Y
+2750084,444,GBUUKFRQPCPYPW-KKSFZXQISA-N,InChIKey,1D,N,Y
+2750086,444,[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21,SMILES,1D,N,Y
+2750087,469,JAMQIUWGGBSIKZ-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2750088,469,CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1,SMILES,1D,N,Y
+2750089,469,""InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1"",InChI,1D,N,Y
+2750091,508,FPIGOBKNDYAZTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750092,508,[O-][N+](=O)c1ccc(OCC2CO2)cc1,SMILES,1D,N,Y
+2750090,508,""InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2"",InChI,1D,N,Y
+2750093,641,C[n+]1ccc(cc1)-c1ccccc1,SMILES,1D,N,Y
+2750095,641,""InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1"",InChI,1D,N,Y
+2750094,641,FMGYKKMPNATWHP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750096,763,CXDWHYOBSJTRJU-SRWWVFQWSA-N,InChIKey,1D,N,Y
+2750097,763,""InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1"",InChI,1D,N,Y
+2750872,15929,GEWDNTWNSAZUDX-WQMVXFAESA-N,InChIKey,1D,N,Y
+2750874,15931,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2750875,15931,BWBRFVRXCBBDEH-ZTVLJYEESA-N,InChIKey,1D,N,Y
+2750873,15931,""InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1"",InChI,1D,N,Y
+2750878,15941,OC1C=CC=C(C1O)C(O)=O,SMILES,1D,N,Y
+2750877,15941,""InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)"",InChI,1D,N,Y
+2750876,15941,INCSWYKICIYAHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750880,15946,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2750881,15946,OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750879,15946,GSXOAOHZAIYLCY-HSUXUTPPSA-N,InChIKey,1D,N,Y
+2750883,15953,OC(=O)C1=CC=CC(=O)C1=N,SMILES,1D,N,Y
+2750882,15953,BQEPLNUEGNSUTM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750884,15953,""InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)"",InChI,1D,N,Y
+2750885,15978,AWUCVROLDVIAJX-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2750887,15978,""InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1"",InChI,1D,N,Y
+2750886,15978,OC[C@@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750889,15979,CN1CCc2ccccc2C1Cc1ccccc1,SMILES,1D,N,Y
+2750888,15979,VKRKVLLLTIHDEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750890,15979,""InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3"",InChI,1D,N,Y
+2750871,15929,CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O,SMILES,1D,N,Y
+2750893,15997,KDSNLYIMUZNERS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750892,15997,C(N)C(C)C,SMILES,1D,N,Y
+2750891,15997,""InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3"",InChI,1D,N,Y
+2750895,16005,""InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2"",InChI,1D,N,Y
+2750894,16005,C[As]([O-])([O-])=O,SMILES,1D,N,Y
+2750896,16005,QYPPRTNMGCREIM-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2750900,16026,N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750902,16026,GMKMEZVLHJARHF-WHFBIAKZSA-N,InChIKey,1D,N,Y
+2750901,16026,""InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1"",InChI,1D,N,Y
+2750903,16027,UDMBCSSLTHHNCD-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2750904,16027,""InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2750905,16027,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2750906,16028,NCC[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2750907,16028,""InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2750870,15929,""InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1"",InChI,1D,N,Y
+2750908,16028,OGNSCSPNOLGXSM-VKHMYHEASA-M,InChIKey,1D,N,Y
+2750911,16037,CC(C)[N+]([O-])=O,SMILES,1D,N,Y
+2750910,16037,FGLBSLMDCBOPQK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750909,16037,""InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3"",InChI,1D,N,Y
+2750914,16046,""InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1"",InChI,1D,N,Y
+2750912,16046,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2750913,16046,WADQQVAMGZIDFQ-NOHJVBJWSA-N,InChIKey,1D,N,Y
+2750915,16054,OC(=O)CC(Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2750917,16054,""InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2750916,16054,GTOFKXZQQDSVFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750919,16065,""InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1"",InChI,1D,N,Y
+2750918,16065,SGTCGCCQZOUMJJ-YMILTQATSA-N,InChIKey,1D,N,Y
+2750920,16065,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2750923,16081,LOULRGSWJAXPFN-RJJWCKLQSA-N,InChIKey,1D,N,Y
+2750921,16081,""InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14?,16+/m0/s1"",InChI,1D,N,Y
+2750922,16081,C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO,SMILES,1D,N,Y
+2750926,16086,YKSIHFDRGQQOCJ-LHHMOHDTSA-N,InChIKey,1D,N,Y
+2750924,16086,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2748561,52817,[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C,SMILES,1D,N,Y
+2748566,52830,MCQHXXGZKXIVIT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748565,52830,[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748564,52830,""InChI=1S/C39H44N2O9S2/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p-1"",InChI,1D,N,Y
+2748567,52843,GATXRFOTZQOPDG-UHFFFAOYSA-R,InChIKey,1D,N,Y
+2748568,52843,""InChI=1S/C41H44N8/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3/p+4"",InChI,1D,N,Y
+2748569,52843,[H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12,SMILES,1D,N,Y
+2748572,52863,[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12,SMILES,1D,N,Y
+2748571,52863,""InChI=1S/C47H56N8O2/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3/q+4"",InChI,1D,N,Y
+2748570,52863,OODIVTSMHJGECZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748575,52868,BWLXPDSCKRCNGX-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748574,52868,""InChI=1S/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)/p-2"",InChI,1D,N,Y
+2748573,52868,NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2748578,52894,""InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1"",InChI,1D,N,Y
+2748576,52894,FCGVBHISQBBIQF-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2748577,52894,COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12,SMILES,1D,N,Y
+2748580,52904,VDNLFJGJEQUWRB-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748579,52904,[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12,SMILES,1D,N,Y
+2748581,52904,""InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2"",InChI,1D,N,Y
+2748583,52920,CCN(CC)c1ccc(cc1)\C=C\c1cc[n+](C)cc1,SMILES,1D,N,Y
+2748584,52920,""InChI=1S/C18H23N2/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17/h6-15H,4-5H2,1-3H3/q+1"",InChI,1D,N,Y
+2748582,52920,YCCVVPMYSGPISC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748585,52921,LPNXPMVQMFVPTF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748586,52921,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C,SMILES,1D,N,Y
+2748587,52921,""InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33)/p-1"",InChI,1D,N,Y
+2748589,52949,""InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38(36-40)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,33,35,38,40H,3-16,18,20-32,34,36-37H2,1-2H3/b19-17-,35-33-"",InChI,1D,N,Y
+2748590,52949,QYZMEQIXKKGYKR-CHAYHAMRSA-N,InChIKey,1D,N,Y
+2748588,52949,CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\C=C/CCCCCC\C=C/CCCCCCCC,SMILES,1D,N,Y
+2748593,52982,""InChI=1S/C31H55N3O19/c1-11-17(32-26(44)14(38)5-8-35)20(41)23(29(47)49-11)52-31-25(22(43)19(13(3)51-31)34-28(46)16(40)7-10-37)53-30-24(48-4)21(42)18(12(2)50-30)33-27(45)15(39)6-9-36/h11-25,29-31,35-43,47H,5-10H2,1-4H3,(H,32,44)(H,33,45)(H,34,46)/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,29+,30-,31-/m1/s1"",InChI,1D,N,Y
+2748592,52982,QLIUTTKWFPAPOF-BUMMBSEUSA-N,InChIKey,1D,N,Y
+2748591,52982,CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O,SMILES,1D,N,Y
+2748595,52991,O=[Sn]=O,SMILES,1D,N,Y
+2748596,52991,InChI=1S/2O.Sn,InChI,1D,N,Y
+2748594,52991,XOLBLPGZBRYERU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748599,52995,Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2748597,52995,""InChI=1S/C10H14N5O7PS/c11-10-14-7-4(8(17)15-10)12-3-6(24)5(16)2(22-9(3)13-7)1-21-23(18,19)20/h2-3,9,12,16,24H,1H2,(H2,18,19,20)(H4,11,13,14,15,17)"",InChI,1D,N,Y
+2748598,52995,LKOHPNNPOQMIGG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748601,53028,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2748562,52817,JLLQMAQKNZBSAI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748600,53028,""InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1"",InChI,1D,N,Y
+2748602,53028,KDTATMYQJZYGGT-CRHUQJHVSA-N,InChIKey,1D,N,Y
+2748603,53036,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2749388,58993,LLBWHJKXNZPCGO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749386,58993,""InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1"",InChI,1D,N,Y
+2749390,59023,""InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3"",InChI,1D,N,Y
+2749391,59023,DJEQZVQFEPKLOY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749384,58983,""InChI=1S/C24H30N6O6/c1-15(31)27-20(24(36)26-13-22(33)25-14-23(34)35)12-16-5-10-21(32)19(11-16)29-28-17-6-8-18(9-7-17)30(2,3)4/h5-11,20H,12-14H2,1-4H3,(H4-,25,26,27,28,31,32,33,34,35,36)/p+1/t20-/m0/s1"",InChI,1D,N,Y
+2749389,59023,CCCCN(C)C,SMILES,1D,N,Y
+2749393,59026,Cc1c(N)c(=O)n(-c2ccccc2)n1C,SMILES,1D,N,Y
+2749392,59026,RLFWWDJHLFCNIJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749394,59026,""InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3"",InChI,1D,N,Y
+2749396,59034,""InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1"",InChI,1D,N,Y
+2749397,59034,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749395,59034,UDCWMKJVKMPGDB-KWQUQPGISA-N,InChIKey,1D,N,Y
+2749398,59041,""InChI=1S/C17H21N3O4/c1-12-16(18-14(21)10-6-7-11-15(22)23)17(24)20(19(12)2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,22,23)"",InChI,1D,N,Y
+2749399,59041,Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C,SMILES,1D,N,Y
+2749387,58993,COc1c(C)ccc(CCCCC([O-])=O)c1OC,SMILES,1D,N,Y
+2749400,59041,WQYHBTLOMGJLGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749403,59061,VHWBWHBJEXGPNM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749401,59061,Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1,SMILES,1D,N,Y
+2749402,59061,""InChI=1S/C24H17Cl4N3O4S/c25-14-3-7-20(18(27)9-14)29-12-23(32)30-22-6-2-13-1-5-16(11-17(13)24(22)33)36(34,35)31-21-8-4-15(26)10-19(21)28/h1-11,22,29,31H,12H2,(H,30,32)"",InChI,1D,N,Y
+2749406,59066,CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12,SMILES,1D,N,Y
+2749404,59066,""InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1"",InChI,1D,N,Y
+2749405,59066,KYGZCKSPAKDVKC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749408,59106,CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O,SMILES,1D,N,Y
+2749407,59106,PICSKMJWWDBMPH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749409,59106,""InChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20(3)22(24)23(21)25/h18,24-25H,4-17H2,1-3H3"",InChI,1D,N,Y
+2749411,59119,AIUHRQHVWSUTGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749412,59119,CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,SMILES,1D,N,Y
+2749410,59119,""InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3"",InChI,1D,N,Y
+2749413,59120,CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1,SMILES,1D,N,Y
+2749415,59120,""InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3"",InChI,1D,N,Y
+2749414,59120,VZYCZNZBPPHOFY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749417,59125,""InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1"",InChI,1D,N,Y
+2749416,59125,BIDNLKIUORFRQP-FKDWWROVSA-M,InChIKey,1D,N,Y
+2749418,59125,[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1,SMILES,1D,N,Y
+2749421,59145,""InChI=1S/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3"",InChI,1D,N,Y
+2749420,59145,CC1(C)CC(COS(C)(=O)=O)C(=O)O1,SMILES,1D,N,Y
+2749419,59145,JISQVVRQGZOKPJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749423,59148,WJKVLVWWXMKMBD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749424,59148,CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1,SMILES,1D,N,Y
+2749422,59148,""InChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3"",InChI,1D,N,Y
+2749427,59150,""InChI=1S/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3"",InChI,1D,N,Y
+2749426,59150,CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1,SMILES,1D,N,Y
+2749425,59150,CIWYMYLIHUQJMN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749430,59180,ANZXOIAKUNOVQU-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2749428,59180,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C,SMILES,1D,N,Y
+2749429,59180,""InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m1/s1"",InChI,1D,N,Y
+2749432,59189,FZGVEKPRDOIXJY-HSZRJFAPSA-N,InChIKey,1D,N,Y
+2749433,59189,""InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1"",InChI,1D,N,Y
+2749431,59189,Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C,SMILES,1D,N,Y
+2749435,59194,[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12,SMILES,1D,N,Y
+2749434,59194,RZLZHCIMBPNTHP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749436,59194,""InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)"",InChI,1D,N,Y
+2749437,59201,""InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2749438,59201,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O,SMILES,1D,N,Y
+2750098,763,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O,SMILES,1D,N,Y
+2750100,771,[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O,SMILES,1D,N,Y
+2750099,771,ZAKJZPQDUPCXSD-YRWKUUEZSA-N,InChIKey,1D,N,Y
+2750101,771,""InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2750103,857,FIOHTMQGSFVHEZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750104,857,""InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2750102,857,CC(NC(C)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750106,915,APNIDHDQYISZAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750107,915,OC(CCC(O)=O)C=C(O)C(O)=O,SMILES,1D,N,Y
+2750105,915,""InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2750109,961,""InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3"",InChI,1D,N,Y
+2750110,961,COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O,SMILES,1D,N,Y
+2750108,961,BUJOWQKLLDUNTC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750113,994,KACPVQQHDVBVFC-OIFXTYEKSA-L,InChIKey,1D,N,Y
+2750111,994,N\C(C([O-])=O)=C(\C=C/C=O)C([O-])=O,SMILES,1D,N,Y
+2750112,994,""InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,5-4-"",InChI,1D,N,Y
+2750114,1015,""InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)"",InChI,1D,N,Y
+2750115,1015,ZMCHBSMFKQYNKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750116,1015,Nc1ccccc1S(O)(=O)=O,SMILES,1D,N,Y
+2750118,1135,MWGXDZHCLRMDFE-TZFLZTJBSA-N,InChIKey,1D,N,Y
+2750117,1135,OC(=O)C(\O)=C/C=C\C(=O)c1ccccc1O,SMILES,1D,N,Y
+2750119,1135,""InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+"",InChI,1D,N,Y
+2750120,1184,OC(=O)CC(=O)\C=C/C(O)=O,SMILES,1D,N,Y
+2750122,1184,""InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-"",InChI,1D,N,Y
+2750121,1184,SOXXPQLIZIPMIZ-UPHRSURJSA-N,InChIKey,1D,N,Y
+2750123,1277,""InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1"",InChI,1D,N,Y
+2750124,1277,QJYRAJSESKVEAE-SCZZXKLOSA-N,InChIKey,1D,N,Y
+2750125,1277,O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O,SMILES,1D,N,Y
+2750128,1427,""InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)"",InChI,1D,N,Y
+2750127,1427,QVWAEZJXDYOKEH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750126,1427,OC(=O)CCc1cccc(O)c1,SMILES,1D,N,Y
+2750131,1449,NCC(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2750130,1449,HIQNVODXENYOFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750129,1449,""InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)"",InChI,1D,N,Y
+2750132,1879,OCCC1=CC=C(O)C=C1,SMILES,1D,N,Y
+2750133,1879,""InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2"",InChI,1D,N,Y
+2750134,1879,YCCILVSKPBXVIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750136,1958,CWNMDMYGRVHXDR-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2750135,1958,[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2750137,1958,""InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2750138,2040,OC(=O)C\C(=C\C=C(\O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750140,2040,""InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+"",InChI,1D,N,Y
+2750139,2040,HJIBROWPWNLWHX-AGRHYVPTSA-N,InChIKey,1D,N,Y
+2750141,2179,C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2750143,2179,""InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2750142,2179,SHZGCJCMOBCMKK-SVZMEOIVSA-N,InChIKey,1D,N,Y
+2750144,2208,GLVAUDGFNGKCSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750146,2208,""InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)"",InChI,1D,N,Y
+2750145,2208,Sc1ncnc2nc[nH]c12,SMILES,1D,N,Y
+2750149,2341,PLWROONZUDKYKG-DOFZRALJSA-N,InChIKey,1D,N,Y
+2750147,2341,CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F,SMILES,1D,N,Y
+2750148,2341,""InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-"",InChI,1D,N,Y
+2750151,2364,CJHYXUPCGHKJOO-AYOTXDKCSA-N,InChIKey,1D,N,Y
+2750150,2364,""InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1"",InChI,1D,N,Y
+2750152,2364,[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2750154,2423,FMYKJLXRRQTBOR-BZSNNMDCSA-N,InChIKey,1D,N,Y
+2750153,2423,""InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1"",InChI,1D,N,Y
+2750155,2423,CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O,SMILES,1D,N,Y
+2750157,2424,CC(=O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2750158,2424,""InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2750156,2424,UNRQTHVKJQUDDF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750160,2436,XTCGYRFLVLFRGW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750161,2436,""InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3"",InChI,1D,N,Y
+2750159,2436,COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC,SMILES,1D,N,Y
+2750164,2443,ZHQQRIUYLMXDPP-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2751042,16432,""InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12?/m1/s1"",InChI,1D,N,Y
+2751047,16435,""InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1"",InChI,1D,N,Y
+2751045,16435,CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2751046,16435,BEGZZYPUNCJHKP-YBNLJDIKSA-N,InChIKey,1D,N,Y
+2751048,16437,KBOJOGQFRVVWBH-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2751050,16437,""InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1"",InChI,1D,N,Y
+2751049,16437,CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O,SMILES,1D,N,Y
+2751053,16445,IECSWTFJOUGQFO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751052,16445,Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12,SMILES,1D,N,Y
+2751051,16445,""InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)"",InChI,1D,N,Y
+2751055,16454,""InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1"",InChI,1D,N,Y
+2751054,16454,CC(C)(CO)C(O)C(=O)NCCC([O-])=O,SMILES,1D,N,Y
+2751056,16454,GHOKWGTUZJEAQD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751059,16461,C[C@@H](NCCS(O)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2751057,16461,VHYQDLYSULDZSO-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2751058,16461,""InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1"",InChI,1D,N,Y
+2751061,16464,""InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2"",InChI,1D,N,Y
+2751062,16464,CQRYARSYNCAZFO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751060,16464,OCc1ccccc1O,SMILES,1D,N,Y
+2751064,16466,[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2751063,16466,""InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2751065,16466,USFJGINJGUIFSY-XZULNKEGSA-N,InChIKey,1D,N,Y
+2751067,16477,""InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+"",InChI,1D,N,Y
+2751066,16477,XBEJBEIXLWRYBT-CMVHWAPMSA-N,InChIKey,1D,N,Y
+2751068,16477,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O,SMILES,1D,N,Y
+2751069,16490,""InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1"",InChI,1D,N,Y
+2751070,16490,C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2751071,16490,UOKVQQMBGVMXPU-CJPDYEHRSA-N,InChIKey,1D,N,Y
+2751073,16522,""InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+"",InChI,1D,N,Y
+2751072,16522,C\C(CO)=C/CNC1=C2N=CNC2=NC=N1,SMILES,1D,N,Y
+2751074,16522,UZKQTCBAMSWPJD-FARCUNLSSA-N,InChIKey,1D,N,Y
+2751075,16531,KAEGGIFPLJZUOZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751076,16531,""InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2"",InChI,1D,N,Y
+2751077,16531,Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1,SMILES,1D,N,Y
+2751078,16540,""InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)"",InChI,1D,N,Y
+2751079,16540,Oc1ccccn1,SMILES,1D,N,Y
+2751080,16540,UBQKCCHYAOITMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751081,16547,COc1cc(\C=C\C=O)ccc1O,SMILES,1D,N,Y
+2751083,16547,""InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+"",InChI,1D,N,Y
+2751082,16547,DKZBBWMURDFHNE-NSCUHMNNSA-N,InChIKey,1D,N,Y
+2751084,16569,Oc1c[nH]c2ccccc2c1=O,SMILES,1D,N,Y
+2751085,16569,BHTNYVRPYQQOMJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751086,16569,""InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)"",InChI,1D,N,Y
+2751087,16585,""InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1"",InChI,1D,N,Y
+2751088,16585,GSDBGCKBBJVPNC-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2751089,16585,N[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O,SMILES,1D,N,Y
+2751090,16596,""InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1"",InChI,1D,N,Y
+2751092,16596,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2751091,16596,DFJZNAHUOVEDQB-HWKLKBEVSA-O,InChIKey,1D,N,Y
+2751095,16613,""InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1"",InChI,1D,N,Y
+2751094,16613,NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2751093,16613,NEDQLXHBVHSKNV-STQMWFEESA-N,InChIKey,1D,N,Y
+2751096,16632,""InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1"",InChI,1D,N,Y
+2751097,16632,WKOLLVMJNQIZCI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751098,16632,COc1cc(ccc1O)C([O-])=O,SMILES,1D,N,Y
+2748605,53036,""InChI=1S/C85H140O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68H2,1-18H3,(H,89,90)(H2,86,87,88)"",InChI,1D,N,Y
+2748604,53036,ULBHNJNYJOQJSB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748608,53039,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2748607,53039,WHKGBQNORGVQHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748606,53039,""InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)"",InChI,1D,N,Y
+2748609,53045,""InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)"",InChI,1D,N,Y
+2748610,53045,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2748611,53045,IKKLDISSULFFQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748614,53072,HXXFSFRBOHSIMQ-SXUWKVJYSA-N,InChIKey,1D,N,Y
+2748612,53072,OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2748613,53072,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2748617,53082,GOUQZQORWGWEFM-WLOFLUCMSA-N,InChIKey,1D,N,Y
+2748615,53082,CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)NCCO,SMILES,1D,N,Y
+2748616,53082,""InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-21(19)28-27-20)10-7-4-5-8-11-22(26)23-14-15-24/h4,7,12-13,17-21,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1"",InChI,1D,N,Y
+2748619,53083,""InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)"",InChI,1D,N,Y
+2748618,53083,SBQZBOCQYMVLTC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748620,53083,OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O,SMILES,1D,N,Y
+2748622,53086,OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2748621,53086,""InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1"",InChI,1D,N,Y
+2748623,53086,MVZXUWLTGGBNHL-VIFPVBQESA-N,InChIKey,1D,N,Y
+2748625,53093,""InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3"",InChI,1D,N,Y
+2748624,53093,BOSWPVRACYJBSJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748626,53093,Cc1ccc(cc1)N=C=Nc1ccc(C)cc1,SMILES,1D,N,Y
+2748628,53094,MTNDZQHUAFNZQY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748627,53094,C1CN=CN1,SMILES,1D,N,Y
+2748629,53094,""InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)"",InChI,1D,N,Y
+2748630,53097,BGQUKWWNQLHTIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748631,53097,Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1,SMILES,1D,N,Y
+2748632,53097,""InChI=1S/C10H8N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2,16H,1H2,(H,18,19)(H3,11,13,14,15,17)"",InChI,1D,N,Y
+2748634,53125,XDSSPSLGNGIIHP-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2748633,53125,C[Se]C[C@@H](N)C(O)=O,SMILES,1D,N,Y
+2748635,53125,""InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1"",InChI,1D,N,Y
+2748638,53152,""InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31-,32+,36-/m1/s1"",InChI,1D,N,Y
+2748636,53152,QBYOCCWNZAOZTL-MDMKAECGSA-N,InChIKey,1D,N,Y
+2748637,53152,[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O,SMILES,1D,N,Y
+2748639,53155,[H]C(=O)\C=C(C)\C=C\C=C(/C)C([H])=O,SMILES,1D,N,Y
+2748641,53155,PPJGVKZRXCHMCC-LNFQZQFXSA-N,InChIKey,1D,N,Y
+2748640,53155,""InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+"",InChI,1D,N,Y
+2748643,53169,""InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3"",InChI,1D,N,Y
+2748644,53169,CC1=C(C=O)C(C)(C)CC=C1,SMILES,1D,N,Y
+2748642,53169,SGAWOGXMMPSZPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748647,53174,PCLIMKBDDGJMGD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748645,53174,InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2,InChI,1D,N,Y
+2748646,53174,BrN1C(=O)CCC1=O,SMILES,1D,N,Y
+2748650,53204,IN1C(=O)CCC1=O,SMILES,1D,N,Y
+2748648,53204,LQZMLBORDGWNPD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748649,53204,InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2,InChI,1D,N,Y
+2748651,53210,CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C,SMILES,1D,N,Y
+2748652,53210,UFAHZIUFPNSHSL-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2748653,53210,""InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1"",InChI,1D,N,Y
+2748654,53211,UFAHZIUFPNSHSL-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2748656,53211,CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C,SMILES,1D,N,Y
+2748655,53211,""InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1"",InChI,1D,N,Y
+2748658,53329,InChI=1S/C20H12S/c1-2-6-14-10-16-12-20-18(11-15(16)9-13(14)5-1)17-7-3-4-8-19(17)21-20/h1-12H,InChI,1D,N,Y
+2748657,53329,c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41,SMILES,1D,N,Y
+2749442,59205,CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O,SMILES,1D,N,Y
+2749439,59201,KWMLJOLKUYYJFJ-GASJEMHNSA-N,InChIKey,1D,N,Y
+2749440,59205,""InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1"",InChI,1D,N,Y
+2749443,59209,""InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-37(23)26(65)17(63)6-52)87-39-29(68)20(9-55)80-43(32(39)71)84-36-25(51-14(3)60)42(79-19(8-54)28(36)67)83-35-22(11-57)81-44(82-34-21(10-56)78-41(73)31(70)30(34)69)33(72)40(35)88-48(46(76)77)5-16(62)24(50-13(2)59)38(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,47-,48-/m0/s1"",InChI,1D,N,Y
+2749445,59209,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2749444,59209,JTEVUKRIOKYPOS-BPDFYASDSA-N,InChIKey,1D,N,Y
+2749447,59212,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2749448,59212,OSJKIOJNKRDAKQ-UUEDUGPRSA-N,InChIKey,1D,N,Y
+2749446,59212,""InChI=1S/C70H113N5O53/c1-18(84)71-35-23(89)6-67(63(106)107,123-53(35)40(95)27(93)10-76)121-31(14-80)44(99)55-37(73-20(3)86)25(91)8-69(125-55,65(110)111)127-57-43(98)30(13-79)116-61(48(57)103)120-52-39(75-22(5)88)60(115-29(12-78)42(52)97)119-51-34(17-83)117-62(118-50-33(16-82)114-59(105)47(102)46(50)101)49(104)58(51)128-70(66(112)113)9-26(92)38(74-21(4)87)56(126-70)45(100)32(15-81)122-68(64(108)109)7-24(90)36(72-19(2)85)54(124-68)41(96)28(94)11-77/h23-62,76-83,89-105H,6-17H2,1-5H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-,61-,62-,67+,68+,69-,70-/m0/s1"",InChI,1D,N,Y
+2749450,59216,""InChI=1S/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1"",InChI,1D,N,Y
+2749449,59216,CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,SMILES,1D,N,Y
+2749451,59216,HCXIEPLIUZXCMD-KKFLNDMKSA-N,InChIKey,1D,N,Y
+2749454,59224,""InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1"",InChI,1D,N,Y
+2749452,59224,SBNPWPIBESPSIF-MHWMIDJBSA-N,InChIKey,1D,N,Y
+2749453,59224,CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,SMILES,1D,N,Y
+2749441,59205,DLJKPYFALUEJCK-WJDSMEDOSA-M,InChIKey,1D,N,Y
+2749456,59234,TWLOFRDXDXQZKV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749455,59234,""InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)"",InChI,1D,N,Y
+2749457,59234,CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O,SMILES,1D,N,Y
+2749460,59261,C[C@@H](C[N+](C)(C)C)OC(N)=O,SMILES,1D,N,Y
+2749459,59261,NZUPCNDJBJXXRF-LURJTMIESA-O,InChIKey,1D,N,Y
+2749458,59261,""InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1"",InChI,1D,N,Y
+2749463,59274,""InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1"",InChI,1D,N,Y
+2749461,59274,ZBDGHWFPLXXWRD-AMVSKUEXSA-N,InChIKey,1D,N,Y
+2749462,59274,COC1OC[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749464,59288,Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,SMILES,1D,N,Y
+2749465,59288,SWLMUYACZKCSHZ-INIZCTEOSA-N,InChIKey,1D,N,Y
+2749466,59288,""InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m0/s1"",InChI,1D,N,Y
+2749469,59291,[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O,SMILES,1D,N,Y
+2749468,59291,""InChI=1S/C16H26O15/c17-3-7(20)11-10(23)6(19)2-16(31-11,14(26)27)29-4-8(21)12-9(22)5(18)1-15(28,30-12)13(24)25/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1"",InChI,1D,N,Y
+2749467,59291,FSEWYZAGVUQKLQ-NNZUOWEZSA-N,InChIKey,1D,N,Y
+2749470,59295,CFDVGUXRLQWLJX-LPHOMBEVSA-N,InChIKey,1D,N,Y
+2749471,59295,""InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1"",InChI,1D,N,Y
+2750163,2443,""InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1"",InChI,1D,N,Y
+2750162,2443,C[C@H]1CCc2c(C)cncc12,SMILES,1D,N,Y
+2750166,2444,""InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1"",InChI,1D,N,Y
+2750165,2444,VYJUHRAQPIBWNV-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2750167,2444,[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23,SMILES,1D,N,Y
+2750170,2450,""InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1"",InChI,1D,N,Y
+2750169,2450,FBCLKBXYZRAXNA-PDIPHZEPSA-N,InChIKey,1D,N,Y
+2750168,2450,C1=CC(=CC=C1O)[C@@H]([C@H]([C@@H]2NC([C@H]3N(C([C@H]([C@@H](C)O)NC([C@@H](NC(CCCCCCCCCCCCCCC)=O)C[C@H]([C@H](NC([C@H]4N(C([C@@H](NC2=O)[C@@H](CC(=O)N)O)=O)C[C@@H]([C@@H]4O)C)=O)O)O)=O)=O)C[C@@H](C3)O)=O)O)O,SMILES,1D,N,Y
+2750172,2482,[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O,SMILES,1D,N,Y
+2750173,2482,OCNLJCZKGHKJGF-NQYRMHKHSA-M,InChIKey,1D,N,Y
+2750171,2482,""InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1"",InChI,1D,N,Y
+2750176,2504,OQIQSTLJSLGHID-WNWIJWBNSA-N,InChIKey,1D,N,Y
+2750175,2504,""InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1"",InChI,1D,N,Y
+2750174,2504,[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12,SMILES,1D,N,Y
+2750179,2627,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,SMILES,1D,N,Y
+2750178,2627,""InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2"",InChI,1D,N,Y
+2750177,2627,OMHBPUNFVFNHJK-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2750181,2639,XSDQTOBWRPYKKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750180,2639,""InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)"",InChI,1D,N,Y
+2750182,2639,NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,SMILES,1D,N,Y
+2750183,2670,[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O,SMILES,1D,N,Y
+2750185,2670,""InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1"",InChI,1D,N,Y
+2750184,2670,APKLQIQRPUDADG-GFCCVEGCSA-N,InChIKey,1D,N,Y
+2750186,2673,VIROVYVQCGLCII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750187,2673,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,SMILES,1D,N,Y
+2750188,2673,""InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)"",InChI,1D,N,Y
+2750194,2710,QADHLRWLCPCEKT-LOVVWNRFSA-N,InChIKey,1D,N,Y
+2750192,2710,""InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2750193,2710,[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C,SMILES,1D,N,Y
+2750196,2739,""InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2750195,2739,[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,SMILES,1D,N,Y
+2750197,2739,QSFKGMJOKUZAJM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750198,2848,BXBCLQRTBGRRDB-MJVIGCOGSA-N,InChIKey,1D,N,Y
+2750200,2848,[H][C@@]12CC[C@](C)(O)C3=CCC(C)=C3[C@@]1([H])OC(=O)[C@H]2C,SMILES,1D,N,Y
+2750199,2848,""InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1"",InChI,1D,N,Y
+2750202,2909,""InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2750203,2909,KWVIBDAKHDJCNY-LHCLZMBSSA-N,InChIKey,1D,N,Y
+2750201,2909,C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C,SMILES,1D,N,Y
+2750205,2942,FTNJWQUOZFUQQJ-NDAWSKJSSA-N,InChIKey,1D,N,Y
+2750206,2942,[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC,SMILES,1D,N,Y
+2750204,2942,""InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1"",InChI,1D,N,Y
+2750209,2948,""InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)"",InChI,1D,N,Y
+2750207,2948,Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O,SMILES,1D,N,Y
+2750208,2948,LMEKQMALGUDUQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750750,15579,""InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1"",InChI,1D,N,Y
+2750753,15581,""InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1"",InChI,1D,N,Y
+2750755,15581,CPVQJXZBSGXTGJ-TZDLBHCHSA-N,InChIKey,1D,N,Y
+2750754,15581,CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC,SMILES,1D,N,Y
+2750757,15586,C[C@@](O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2750756,15586,XFTRTWQBIOMVPK-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2750758,15586,""InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1"",InChI,1D,N,Y
+2750759,15588,BJEPYKJPYRNKOW-UWTATZPHSA-L,InChIKey,1D,N,Y
+2750761,15588,""InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1"",InChI,1D,N,Y
+2750760,15588,O[C@H](CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2750763,15591,CCC(C(O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750764,15591,""InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2750762,15591,JUCRENBZZQKFGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750767,15593,""InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3"",InChI,1D,N,Y
+2750766,15593,YILAUJBAPQXZGM-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2750765,15593,OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2750770,15605,OC1C[C@H](Oc2ccccc12)c1ccccc1,SMILES,1D,N,Y
+2750769,15605,""InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1"",InChI,1D,N,Y
+2750768,15605,YTMFRMLVZQOBDR-WUJWULDRSA-N,InChIKey,1D,N,Y
+2750771,15606,ZONYXWQDUYMKFB-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2750773,15606,O=C1C[C@H](Oc2ccccc12)c1ccccc1,SMILES,1D,N,Y
+2750751,15579,ZNEIIZNXGCIAAL-TXUJEBAWSA-N,InChIKey,1D,N,Y
+2750772,15606,""InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1"",InChI,1D,N,Y
+2750774,15608,DQIHPEKINXOMBM-WBMJQRKESA-N,InChIKey,1D,N,Y
+2750775,15608,CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2750776,15608,""InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1"",InChI,1D,N,Y
+2750779,15610,ZCTUNYRXJKLWPY-LLCOKINKSA-N,InChIKey,1D,N,Y
+2750777,15610,""InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2750778,15610,[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O,SMILES,1D,N,Y
+2750780,15614,""InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2750781,15614,JVQYSWDUAOAHFM-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2750782,15614,CC[C@H](C)C(=O)C(O)=O,SMILES,1D,N,Y
+2750784,15624,""InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1"",InChI,1D,N,Y
+2750783,15624,[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2750785,15624,IMUGYKFHMJLTOU-WVZVXSGGSA-N,InChIKey,1D,N,Y
+2750787,15636,""InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1"",InChI,1D,N,Y
+2750786,15636,QYNUQALWYRSVHF-OLZOCXBDSA-L,InChIKey,1D,N,Y
+2750788,15636,[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2750789,15637,AUFGTPPARQZWDO-YPMHNXCESA-N,InChIKey,1D,N,Y
+2750791,15637,""InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13+/m1/s1"",InChI,1D,N,Y
+2750790,15637,[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2750794,15657,C(=C\[C@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O,SMILES,1D,N,Y
+2750792,15657,PLWDMWAXENHPLY-PDBSFCERSA-N,InChIKey,1D,N,Y
+2750793,15657,""InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1"",InChI,1D,N,Y
+2750797,15664,C\C(CO)=C/COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2750796,15664,""InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+"",InChI,1D,N,Y
+2750795,15664,MDSIZRKJVDMQOQ-GORDUTHDSA-N,InChIKey,1D,N,Y
+2750799,15667,[H]\C(Cc1ccc(O)cc1)=N\O,SMILES,1D,N,Y
+2750798,15667,""InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-"",InChI,1D,N,Y
+2750800,15667,TVXJJNJGTDWFLD-TWGQIWQCSA-N,InChIKey,1D,N,Y
+2750801,15668,ODTDYYZJDQGKQT-NSCUHMNNSA-N,InChIKey,1D,N,Y
+2750802,15668,""InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+"",InChI,1D,N,Y
+2750803,15668,OC(=O)\C=C(/CC(=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750805,15674,OC(C(O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2750806,15674,""InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2750804,15674,FEWJPZIEWOKRBE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750807,15676,POJWUDADGALRAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750808,15676,NC(=O)NC1NC(=O)NC1=O,SMILES,1D,N,Y
+2750809,15676,""InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)"",InChI,1D,N,Y
+2750812,15686,""InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1"",InChI,1D,N,Y
+2750811,15686,ROWKJAVDOGWPAT-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2750810,15686,C[C@@H](O)C(C)=O,SMILES,1D,N,Y
+2748661,53330,C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C,SMILES,1D,N,Y
+2748659,53329,SARKSIVGGPWEIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748660,53330,VFXCJFQICVRUFT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748663,53367,IOOCHXMDSFPOGL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748664,53367,[H+].[Cl-].ClCc1nccn1Cc1ccccc1,SMILES,1D,N,Y
+2748665,53367,""InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H"",InChI,1D,N,Y
+2748662,53330,""InChI=1S/C22H23N7Si2/c1-30(2,3)15-7-11-16(17(26)12(15)8-23)22-28-21(27)14(10-25)18-13(9-24)20(31(4,5)6)19(11)29(18)22/h7H,26H2,1-6H3,(H2,27,28)"",InChI,1D,N,Y
+2748669,53434,Cl[Pd]Cl,SMILES,1D,N,Y
+2748671,53434,PIBWKRNGBLPSSY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748670,53434,InChI=1S/2ClH.Pd/h2*1H;/q;;+2/p-2,InChI,1D,N,Y
+2748672,53436,""InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3"",InChI,1D,N,Y
+2748674,53436,STVZJERGLQHEKB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748673,53436,CC(=C)C(=O)OCCOC(=O)C(C)=C,SMILES,1D,N,Y
+2748675,53438,RUTXIHLAWFEWGM-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2748677,53438,[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2748676,53438,""InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6"",InChI,1D,N,Y
+2748680,53459,WPFVBOQKRVRMJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748679,53459,""InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3"",InChI,1D,N,Y
+2748678,53459,[H]C(=O)CC(C)CCCC(C)(C)O,SMILES,1D,N,Y
+2748683,53472,InChI=1S/ClH.Cu/h1H;/q;+1/p-1,InChI,1D,N,Y
+2748682,53472,OXBLHERUFWYNTN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748681,53472,Cl[Cu],SMILES,1D,N,Y
+2748684,53488,""InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-"",InChI,1D,N,Y
+2748685,53488,CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O,SMILES,1D,N,Y
+2748686,53488,YUFFSWGQGVEMMI-JLNKQSITSA-N,InChIKey,1D,N,Y
+2748692,53609,C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O,SMILES,1D,N,Y
+2748691,53609,""InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1"",InChI,1D,N,Y
+2748693,53609,KUIFHYPNNRVEKZ-VIJRYAKMSA-N,InChIKey,1D,N,Y
+2748696,53610,RMINQIRDFIBNLE-NNRWGFCXSA-N,InChIKey,1D,N,Y
+2748695,53610,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2748694,53610,""InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1"",InChI,1D,N,Y
+2748698,53614,GUXJXWKCUUWCLX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748699,53614,""InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3"",InChI,1D,N,Y
+2748697,53614,CC1=NCCO1,SMILES,1D,N,Y
+2748701,53622,FJCMCHNDCIYVST-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2748702,53622,""InChI=1S/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q4*+1;;/p-4"",InChI,1D,N,Y
+2748700,53622,[Na+].[Na+].[Na+].O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1,SMILES,1D,N,Y
+2748703,53635,""InChI=1S/C12H26N4O6.2H2O4S/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;2*1-5(2,3)4/h3-12,17-20H,1-2,13-16H2;2*(H2,1,2,3,4)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1"",InChI,1D,N,Y
+2748704,53635,HOIBDEYNUQFWNT-FFZMKEETSA-N,InChIKey,1D,N,Y
+2748705,53635,OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2748706,53652,""InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1"",InChI,1D,N,Y
+2748707,53652,OLVCFLKTBJRLHI-AXAPSJFSSA-M,InChIKey,1D,N,Y
+2748708,53652,[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2748711,53654,""InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1"",InChI,1D,N,Y
+2748710,53654,RRJHESVQVSRQEX-SUYBPPKGSA-N,InChIKey,1D,N,Y
+2748709,53654,[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1,SMILES,1D,N,Y
+2748714,53658,[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O,SMILES,1D,N,Y
+2748712,53658,""InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1"",InChI,1D,N,Y
+2748713,53658,VAAUVRVFOQPIGI-SPQHTLEESA-M,InChIKey,1D,N,Y
+2748716,53661,""InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)"",InChI,1D,N,Y
+2748715,53661,CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC,SMILES,1D,N,Y
+2749472,59295,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749475,59298,C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO,SMILES,1D,N,Y
+2749474,59298,LRDWEEJXPNQGSD-NYCXTSAZSA-N,InChIKey,1D,N,Y
+2749473,59298,""InChI=1S/C20H36N2O13/c1-7-12(22-18(31)10(26)4-6-24)14(28)16(19(32)33-7)35-20-15(29)13(27)11(8(2)34-20)21-17(30)9(25)3-5-23/h7-16,19-20,23-29,32H,3-6H2,1-2H3,(H,21,30)(H,22,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,19+,20-/m1/s1"",InChI,1D,N,Y
+2749477,59305,[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1,SMILES,1D,N,Y
+2749478,59305,ZQDJSWUEGOYDGT-LMOVPXPDSA-N,InChIKey,1D,N,Y
+2749476,59305,""InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m0./s1"",InChI,1D,N,Y
+2749480,59314,GUBGYTABKSRVRQ-IBLCYFAMSA-N,InChIKey,1D,N,Y
+2749481,59314,OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2749479,59314,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1"",InChI,1D,N,Y
+2749483,59317,VGSHXNQBJVLXRV-HENWMNBSSA-O,InChIKey,1D,N,Y
+2749484,59317,CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749482,59317,""InChI=1S/C13H27N2O9P/c1-8(16)14-10-12(18)11(17)9(24-13(10)19)7-23-25(20,21)22-6-5-15(2,3)4/h9-13,17-19H,5-7H2,1-4H3,(H-,14,16,20,21)/p+1/t9-,10-,11+,12-,13?/m1/s1"",InChI,1D,N,Y
+2749486,59329,""InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1"",InChI,1D,N,Y
+2749487,59329,OJFSXZCBGQGRNV-INIZCTEOSA-N,InChIKey,1D,N,Y
+2749485,59329,CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1,SMILES,1D,N,Y
+2749489,59330,GVNWHCVWDRNXAZ-ZSJYYTRTSA-N,InChIKey,1D,N,Y
+2749488,59330,""InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1"",InChI,1D,N,Y
+2749490,59330,OC(=O)\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1,SMILES,1D,N,Y
+2749492,59337,NQMRYBIKMRVZLB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749491,59337,""InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H"",InChI,1D,N,Y
+2749493,59337,[Cl-].C[NH3+],SMILES,1D,N,Y
+2749494,59346,N[C@@H](CSCCB(O)O)C(O)=O,SMILES,1D,N,Y
+2749495,59346,OTJHLDXXJHAZTN-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2749496,59346,""InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2749499,59348,GQQWVQCNFJXTNV-CXERMUKYSA-N,InChIKey,1D,N,Y
+2749497,59348,""InChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1"",InChI,1D,N,Y
+2749498,59348,[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2749502,59372,""InChI=1S/C10H18O6/c1-5-7(16-6(2)11)8(13-3)9(14-4)10(12)15-5/h5,7-10,12H,1-4H3/t5-,7+,8+,9-,10+/m0/s1"",InChI,1D,N,Y
+2749501,59372,CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC,SMILES,1D,N,Y
+2749500,59372,HDQIKPACOGFNOV-VEFXURFASA-N,InChIKey,1D,N,Y
+2749504,59425,ZSEFDBUOLGSDLT-OBUAVMKQSA-N,InChIKey,1D,N,Y
+2749505,59425,""InChI=1S/C26H44O19/c1-6-11(29)16(34)21(26(40-6)44-20-13(31)7(2)38-23(37)22(20)41-9(4)28)45-25-18(36)19(12(30)8(3)39-25)43-24-17(35)15(33)14(32)10(5-27)42-24/h6-8,10-27,29-37H,5H2,1-4H3/t6-,7-,8-,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-/m0/s1"",InChI,1D,N,Y
+2749503,59425,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2749506,59435,C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O,SMILES,1D,N,Y
+2749507,59435,JAIRGSHHKMPRGE-LJRSMJOYSA-K,InChIKey,1D,N,Y
+2749508,59435,""InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1"",InChI,1D,N,Y
+2749511,59445,""InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1"",InChI,1D,N,Y
+2749509,59445,BJFGVYCULWBXKF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749510,59445,COC(CNC(N)=O)C[Hg]Cl,SMILES,1D,N,Y
+2749512,59457,O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N,SMILES,1D,N,Y
+2749514,59457,RTQMRTSPTLIIHM-KEOHHSTQSA-J,InChIKey,1D,N,Y
+2749513,59457,""InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1"",InChI,1D,N,Y
+2749515,59464,PKRDBMVPRFCOMS-NLBRRBSPSA-N,InChIKey,1D,N,Y
+2749516,59464,""InChI=1S/C58H100N3O48P/c1-14(70)60-25-30(79)27(76)20(9-65)94-50(25)107-49-47(109-110(91,92)93-4-3-59)36(85)39(17(73)6-62)99-56(49)105-46-38(87)55(100-40-16(72)5-58(90,57(88)89)108-42(40)19(75)8-64)101-41(18(74)7-63)48(46)106-53-35(84)33(82)44(24(13-69)98-53)103-54-37(86)45(29(78)22(11-67)96-54)104-51-26(61-15(2)71)31(80)43(23(12-68)97-51)102-52-34(83)32(81)28(77)21(10-66)95-52/h16-56,62-69,72-87,90H,3-13,59H2,1-2H3,(H,60,70)(H,61,71)(H,88,89)(H,91,92)/t16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-,58-/m1/s1"",InChI,1D,N,Y
+2749517,59464,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2750210,2999,[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O,SMILES,1D,N,Y
+2750212,2999,GQPGGSOQFNPVJI-XXRVHFCASA-N,InChIKey,1D,N,Y
+2750213,3014,FYZBOYWSHKHDMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750214,3014,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C,SMILES,1D,N,Y
+2750215,3014,""InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3"",InChI,1D,N,Y
+2750217,3082,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,SMILES,1D,N,Y
+2750218,3082,NWIUTZDMDHAVTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750216,3082,""InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3"",InChI,1D,N,Y
+2750221,3089,""InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1"",InChI,1D,N,Y
+2750211,2999,""InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1"",InChI,1D,N,Y
+2750219,3089,MRMBZHPJVKCOMA-YJFSRANCSA-N,InChIKey,1D,N,Y
+2750220,3089,[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O,SMILES,1D,N,Y
+2750224,3165,N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O,SMILES,1D,N,Y
+2750222,3165,""InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1"",InChI,1D,N,Y
+2750223,3165,QXZGBUJJYSLZLT-FDISYFBBSA-N,InChIKey,1D,N,Y
+2750226,3184,""InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-"",InChI,1D,N,Y
+2750225,3184,SRGKFVAASLQVBO-BTJKTKAUSA-N,InChIKey,1D,N,Y
+2750227,3184,OC(=O)\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,SMILES,1D,N,Y
+2750228,3310,VSGNNIFQASZAOI-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2750229,3310,""InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2"",InChI,1D,N,Y
+2750230,3310,[Ca++].CC([O-])=O.CC([O-])=O,SMILES,1D,N,Y
+2750231,3375,VYIRVAXUEZSDNC-RDJLEWNRSA-N,InChIKey,1D,N,Y
+2750232,3375,""InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1"",InChI,1D,N,Y
+2750233,3375,CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2750235,3378,CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2750236,3378,""InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1"",InChI,1D,N,Y
+2750234,3378,GVOIABOMXKDDGU-YUURSNASSA-N,InChIKey,1D,N,Y
+2750242,3423,""InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)"",InChI,1D,N,Y
+2750240,3423,DLGOEMSEDOSKAD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750241,3423,ClCCNC(=O)N(CCCl)N=O,SMILES,1D,N,Y
+2750243,3478,QYIYFLOTGYLRGG-GPCCPHFNSA-N,InChIKey,1D,N,Y
+2750244,3478,[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2750245,3478,""InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1"",InChI,1D,N,Y
+2750247,3605,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2750246,3605,""InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1"",InChI,1D,N,Y
+2750248,3605,PXKHGMGELZGJQE-ILBGXUMGSA-N,InChIKey,1D,N,Y
+2750251,3640,JBMKAUGHUNFTOL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750249,3640,""InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)"",InChI,1D,N,Y
+2750250,3640,NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl,SMILES,1D,N,Y
+2750252,3680,CC(C)=CC1C(C(O)=O)C1(C)C,SMILES,1D,N,Y
+2750253,3680,""InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)"",InChI,1D,N,Y
+2750254,3680,XLOPRKKSAJMMEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750255,3687,""InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3"",InChI,1D,N,Y
+2750257,3687,LQGUBLBATBMXHT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750256,3687,Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,SMILES,1D,N,Y
+2750259,3696,VWFCHDSQECPREK-LURJTMIESA-N,InChIKey,1D,N,Y
+2750260,3696,""InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1"",InChI,1D,N,Y
+2750258,3696,Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1,SMILES,1D,N,Y
+2747884,49956,FHNFHKCVQCLJFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747886,49956,[Xe],SMILES,1D,N,Y
+2747885,49956,InChI=1S/Xe,InChI,1D,N,Y
+2747890,49983,NCC(N)C([O-])=O,SMILES,1D,N,Y
+2747892,49983,""InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1"",InChI,1D,N,Y
+2747891,49983,PECYZEOJVXMISF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2747895,49989,[Xe+],SMILES,1D,N,Y
+2747894,49989,PBOIVMQJBOLCJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747893,49989,InChI=1S/Xe/q+1,InChI,1D,N,Y
+2747898,50002,InChI=1S/10FH.F.2Sb/h10*1H;;;/q;;;;;;;;;;+1;2*+4/p-10,InChI,1D,N,Y
+2747896,50002,F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F,SMILES,1D,N,Y
+2747897,50002,JRDMQOXNRIWIBJ-UHFFFAOYSA-D,InChIKey,1D,N,Y
+2747901,50014,""InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1"",InChI,1D,N,Y
+2747900,50014,O[C@@H]([C@H](O)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2747899,50014,IHPDTPWNFBQHEB-ZIAGYGMSSA-N,InChIKey,1D,N,Y
+2747903,50036,NLHMQOCIFRDSNU-VQTJNVASSA-N,InChIKey,1D,N,Y
+2747904,50036,""InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1"",InChI,1D,N,Y
+2747902,50036,[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21,SMILES,1D,N,Y
+2747906,50037,WXVLIIDDWFGYCV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747905,50037,""InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)"",InChI,1D,N,Y
+2747907,50037,OC(=O)c1ccccc1NC(=O)c1ccccc1,SMILES,1D,N,Y
+2747908,50040,CC(C)C12CC1C(C)C(=O)C2,SMILES,1D,N,Y
+2747909,50040,""InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3"",InChI,1D,N,Y
+2747910,50040,USMNOWBWPHYOEA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747914,50060,""InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1"",InChI,1D,N,Y
+2747916,50060,JQPDOKGAOXSRJD-SVEODPQUSA-N,InChIKey,1D,N,Y
+2747915,50060,[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C,SMILES,1D,N,Y
+2747918,50061,[H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C,SMILES,1D,N,Y
+2747919,50061,""InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1"",InChI,1D,N,Y
+2747917,50061,XDSYKASBVOZOAG-LFGUQSLTSA-N,InChIKey,1D,N,Y
+2747921,50076,[51Cr],SMILES,1D,N,Y
+2747922,50076,InChI=1S/Cr/i1-1,InChI,1D,N,Y
+2747920,50076,VYZAMTAEIAYCRO-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2747924,50089,XMTNPHVYRJHQFV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747923,50089,InChI=1S/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H,InChI,1D,N,Y
+2747925,50089,c1csc(c1)-c1cscc1-c1cccs1,SMILES,1D,N,Y
+2747926,50097,CCCCCC(OO)=CC\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2747927,50097,""InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15?"",InChI,1D,N,Y
+2747928,50097,ITZHGZMZQUJODL-MMDKRFMXSA-N,InChIKey,1D,N,Y
+2747931,50140,FJQXCDYVZAHXNS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747930,50140,""InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H"",InChI,1D,N,Y
+2747929,50140,Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2747932,50144,""InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1"",InChI,1D,N,Y
+2747934,50144,[Na+].CC(=O)C([O-])=O,SMILES,1D,N,Y
+2747933,50144,DAEPDZWVDSPTHF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748720,53663,""InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3"",InChI,1D,N,Y
+2748719,53663,LSKFUSLVUZISST-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748723,53728,IPYGKLYFGRBLPV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748721,53728,""InChI=1S/C58H103N7O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(68)78-43-48(81-56(69)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-80-82(75,76)79-38-37-61-54(67)46-77-45-53(66)60-36-35-59-49-39-50(52(64(72)73)40-51(49)63(70)71)62-47-41-57(3,4)65(74)58(5,6)42-47/h39-40,47-48,59,62H,7-38,41-46H2,1-6H3,(H,60,66)(H,61,67)(H,75,76)/p-1"",InChI,1D,N,Y
+2748722,53728,CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2748725,53729,C=CS(=O)(=O)C=C,SMILES,1D,N,Y
+2748724,53729,AFOSIXZFDONLBT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748726,53729,""InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2"",InChI,1D,N,Y
+2748727,53754,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC,SMILES,1D,N,Y
+2748729,53754,CPKBKILETSRLMG-XEKZTXPJSA-N,InChIKey,1D,N,Y
+2748728,53754,""InChI=1S/C45H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,31-33,36-37,43,46H,3-5,7,9-11,13,15-16,21-30,34-35,38-41H2,1-2H3/b8-6-,14-12-,19-17-,20-18-"",InChI,1D,N,Y
+2748731,53755,HXBZLJYQLHNONL-LOYOHVQTSA-N,InChIKey,1D,N,Y
+2748732,53755,""InChI=1S/C45H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,31-33,36-37,43,46H,3-4,6,8-10,15-16,21-30,34-35,38-41H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-"",InChI,1D,N,Y
+2748730,53755,CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC,SMILES,1D,N,Y
+2748733,53766,""InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3"",InChI,1D,N,Y
+2748734,53766,CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O,SMILES,1D,N,Y
+2748735,53766,VABCILAOYCMVPS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748738,53769,CC(=O)C[C@@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O,SMILES,1D,N,Y
+2748736,53769,VABCILAOYCMVPS-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2748737,53769,""InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1"",InChI,1D,N,Y
+2748739,53783,""InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H"",InChI,1D,N,Y
+2748741,53783,[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C,SMILES,1D,N,Y
+2748740,53783,FNYQZOVOVDSGJH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748742,53785,OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1,SMILES,1D,N,Y
+2748744,53785,""InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2748743,53785,RYHCACJBKCOBTJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748746,55332,""InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1"",InChI,1D,N,Y
+2748745,55332,C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2748747,55332,VFLUXFSSKVKHEL-OAAPHKSHSA-N,InChIKey,1D,N,Y
+2748748,55336,""InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1"",InChI,1D,N,Y
+2748749,55336,OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2748750,55336,YHLZPXCREROAPG-YEQKKNNOSA-O,InChIKey,1D,N,Y
+2748753,55356,""InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1"",InChI,1D,N,Y
+2748754,55356,NC(=O)[C@H]1CNCCN1,SMILES,1D,N,Y
+2748755,55356,BRYCUMKDWMEGMK-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2748757,55362,CN1CCC[C@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O,SMILES,1D,N,Y
+2748756,55362,MBUVEWMHONZEQD-GOSISDBHSA-N,InChIKey,1D,N,Y
+2748758,55362,""InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1"",InChI,1D,N,Y
+2748761,55363,MBUVEWMHONZEQD-SFHVURJKSA-N,InChIKey,1D,N,Y
+2748760,55363,""InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1"",InChI,1D,N,Y
+2748759,55363,CN1CCC[C@@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O,SMILES,1D,N,Y
+2748762,55376,GGIDWJQWCUJYRY-RGGAHWMASA-J,InChIKey,1D,N,Y
+2748763,55376,CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2,SMILES,1D,N,Y
+2748764,55376,""InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;"",InChI,1D,N,Y
+2748765,55404,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O,SMILES,1D,N,Y
+2748767,55404,FZLJPEPAYPUMMR-KEWYIRBNSA-N,InChIKey,1D,N,Y
+2748717,53661,LFVVNPBBFUSSHL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748718,53663,COc1cc(ccc1O)C(O)C(O)CO,SMILES,1D,N,Y
+2749520,59527,CMWTZPSULFXXJA-VIFPVBQESA-M,InChIKey,1D,N,Y
+2749518,59527,""InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1"",InChI,1D,N,Y
+2749523,59537,YHDAXCLOUDHUAA-LROHGRLLSA-N,InChIKey,1D,N,Y
+2749522,59537,""InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1"",InChI,1D,N,Y
+2749521,59537,C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2749526,59540,HJORMJIFDVBMOB-GFCCVEGCSA-N,InChIKey,1D,N,Y
+2749524,59540,[H][C@@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1,SMILES,1D,N,Y
+2749525,59540,""InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1"",InChI,1D,N,Y
+2749527,59545,OCLCLRXKNJCOJD-UMMCILCDSA-L,InChIKey,1D,N,Y
+2749529,59545,""InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2749528,59545,Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1,SMILES,1D,N,Y
+2749531,59578,DLRVVLDZNNYCBX-BQYJSGCXSA-N,InChIKey,1D,N,Y
+2749530,59578,""InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1"",InChI,1D,N,Y
+2749532,59578,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2749534,59583,SXYZQZLHAIHKKY-GSTUPEFVSA-N,InChIKey,1D,N,Y
+2749533,59583,[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2749535,59583,""InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1"",InChI,1D,N,Y
+2749536,59590,""InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1"",InChI,1D,N,Y
+2749537,59590,[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,SMILES,1D,N,Y
+2749538,59590,XDDJGVMJFWAHJX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749539,59591,""InChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1"",InChI,1D,N,Y
+2749540,59591,[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,SMILES,1D,N,Y
+2749541,59591,ULEUKTXFAJZAAV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749544,59611,GTSUHSLLLCOPRM-SFQUDFHCSA-N,InChIKey,1D,N,Y
+2749545,59611,""InChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)/b17-12+"",InChI,1D,N,Y
+2749546,59611,OC(=O)CC1=CC(=O)C=C\C\1=N/c1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2749547,59614,ITPHOIFCAFNCLL-LVIVMJSQSA-N,InChIKey,1D,N,Y
+2749549,59614,OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2749548,59614,""InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8+,9-,10-,11+,12+/m1/s1"",InChI,1D,N,Y
+2749552,59622,""InChI=1S/C12H24N4O4/c1-7(10(17)16-8(2)12(19)20)15-11(18)9(14)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9+/m1/s1"",InChI,1D,N,Y
+2749551,59622,C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O,SMILES,1D,N,Y
+2749550,59622,FZIJIFCXUCZHOL-HLTSFMKQSA-N,InChIKey,1D,N,Y
+2749554,59626,OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2749555,59626,MHUAZJAOXIRZBG-WUVDAFMYSA-N,InChIKey,1D,N,Y
+2749553,59626,""InChI=1S/C36H62O31/c37-1-7-14(44)20(50)26(31(56)57-7)63-33-28(22(52)16(46)9(3-39)59-33)65-35-30(24(54)18(48)11(5-41)61-35)67-36-29(23(53)17(47)12(6-42)62-36)66-34-27(21(51)15(45)10(4-40)60-34)64-32-25(55)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32+,33-,34+,35-,36-/m1/s1"",InChI,1D,N,Y
+2749558,59629,YFFJOSWPXOIETK-UQQPXVIBSA-N,InChIKey,1D,N,Y
+2749557,59629,CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O,SMILES,1D,N,Y
+2749556,59629,""InChI=1S/C23H37N3O14S/c1-3-26-11(29)4-10(22(26)38)41-6-8(24-7(2)28)21(37)25-12-14(31)13(30)9(5-27)39-23(12)40-20-18(35)16(33)15(32)17(34)19(20)36/h8-10,12-20,23,27,30-36H,3-6H2,1-2H3,(H,24,28)(H,25,37)/t8-,9+,10?,12+,13+,14+,15-,16-,17+,18+,19+,20-,23+/m0/s1"",InChI,1D,N,Y
+2749561,59673,""InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1"",InChI,1D,N,Y
+2749559,59673,CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,SMILES,1D,N,Y
+2749560,59673,KNIWPHSUTGNZST-SSWRVQTPSA-N,InChIKey,1D,N,Y
+2749519,59527,COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O,SMILES,1D,N,Y
+2750262,3703,""InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1"",InChI,1D,N,Y
+2750263,3703,KMPWYEUPVWOPIM-KODHJQJWSA-N,InChIKey,1D,N,Y
+2750261,3703,[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12,SMILES,1D,N,Y
+2750265,3744,GKEGFOKQMZHVOW-KUTGSRRKSA-M,InChIKey,1D,N,Y
+2750264,3744,""InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17-,20?,23+;"",InChI,1D,N,Y
+2750266,3744,[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2750267,3745,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2750268,3745,""InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1"",InChI,1D,N,Y
+2750269,3745,KDLRVYVGXIQJDK-NOWPCOIGSA-N,InChIKey,1D,N,Y
+2750271,3750,KNHUKKLJHYUCFP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750272,3750,""InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3"",InChI,1D,N,Y
+2750270,3750,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,SMILES,1D,N,Y
+2750273,3753,""InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2750274,3753,PYTMYKVIJXPNBD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750275,3753,[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1,SMILES,1D,N,Y
+2750277,3759,""InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1"",InChI,1D,N,Y
+2750276,3759,FDEODCTUSIWGLK-RSAXXLAASA-N,InChIKey,1D,N,Y
+2750278,3759,[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl,SMILES,1D,N,Y
+2750281,3830,CC1(C)C2CCC(C2)C1=C,SMILES,1D,N,Y
+2750280,3830,CRPUJAZIXJMDBK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750279,3830,""InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3"",InChI,1D,N,Y
+2750284,3988,""InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3"",InChI,1D,N,Y
+2750282,3988,WZHCOOQXZCIUNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750283,3988,CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1,SMILES,1D,N,Y
+2750285,4046,JJCFRYNCJDLXIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750286,4046,CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12,SMILES,1D,N,Y
+2750287,4046,""InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3"",InChI,1D,N,Y
+2750288,4170,""InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2750289,4170,OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2750290,4170,NBSCHQHZLSJFNQ-GASJEMHNSA-N,InChIKey,1D,N,Y
+2750292,4188,[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2750293,4188,""InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1"",InChI,1D,N,Y
+2750291,4188,LMTGTTLGDUACSJ-NNPWBXLPSA-N,InChIKey,1D,N,Y
+2750298,4290,XFZJGFIKQCCLGK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750299,4290,""InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2750297,4290,[I-].C[N+]1(C)CCN(CC1)c1ccccc1,SMILES,1D,N,Y
+2750300,4305,FDKXTQMXEQVLRF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750301,4305,""InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)"",InChI,1D,N,Y
+2750302,4305,C=1NC(=C(N1)C(=O)N)N=NN(C)C,SMILES,1D,N,Y
+2750303,4464,SOYKEARSMXGVTM-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2750305,4464,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,SMILES,1D,N,Y
+2750304,4464,""InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1"",InChI,1D,N,Y
+2750307,4508,KXZOIWWTXOCYKR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2750306,4508,[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2750308,4508,""InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1"",InChI,1D,N,Y
+2750311,4632,""InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3"",InChI,1D,N,Y
+2750310,4632,CC(C)C1CCC(C)=C(O)C1=O,SMILES,1D,N,Y
+2750309,4632,QSIMLPCPCXVYDD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750313,4647,VKFAUCPBMAGVRG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750314,4647,""InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H"",InChI,1D,N,Y
+2750312,4647,Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,SMILES,1D,N,Y
+2750316,4659,AUZONCFQVSMFAP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750317,4659,S(SC(N(CC)CC)=S)C(N(CC)CC)=S,SMILES,1D,N,Y
+2750315,4659,""InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3"",InChI,1D,N,Y
+2750320,4681,""InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3"",InChI,1D,N,Y
+2750319,4681,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,SMILES,1D,N,Y
+2750318,4681,IXTMWRCNAAVVAI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747935,50147,C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C,SMILES,1D,N,Y
+2747936,50147,""InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1"",InChI,1D,N,Y
+2747937,50147,RYAUSSKQMZRMAI-ZACQAIPSSA-N,InChIKey,1D,N,Y
+2747940,50153,RYAUSSKQMZRMAI-BSOSBYQFSA-N,InChIKey,1D,N,Y
+2747938,50153,CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C,SMILES,1D,N,Y
+2747939,50153,""InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m0/s1"",InChI,1D,N,Y
+2747941,50154,NCCN(CCN)N(O)N=O,SMILES,1D,N,Y
+2747942,50154,HMRRJTFDJAVRMR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747943,50154,""InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2"",InChI,1D,N,Y
+2747946,50155,""InChI=1S/H5N3/c1-3-2/h3H,1-2H2"",InChI,1D,N,Y
+2747945,50155,NNN,SMILES,1D,N,Y
+2747944,50155,PYHOFAHZHOBVGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747949,50187,WLJNZVDCPSBLRP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2747948,50187,Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2747947,50187,""InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2"",InChI,1D,N,Y
+2747952,50208,""InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1"",InChI,1D,N,Y
+2747950,50208,CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O,SMILES,1D,N,Y
+2747951,50208,VBOYLFNGTSLAAZ-SFHVURJKSA-N,InChIKey,1D,N,Y
+2747955,50214,OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12,SMILES,1D,N,Y
+2747953,50214,GGYSHFFKUHGBIK-BTJKTKAUSA-N,InChIKey,1D,N,Y
+2747954,50214,""InChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-"",InChI,1D,N,Y
+2747956,50225,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,SMILES,1D,N,Y
+2747958,50225,""InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)"",InChI,1D,N,Y
+2747957,50225,BMKDZUISNHGIBY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747959,50232,C[C@H]1CC[C@H](C[C@H]1O)C(C)=C,SMILES,1D,N,Y
+2747961,50232,KRCZYMFUWVJCLI-IVZWLZJFSA-N,InChIKey,1D,N,Y
+2747960,50232,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1"",InChI,1D,N,Y
+2747963,50235,C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C,SMILES,1D,N,Y
+2747962,50235,KRCZYMFUWVJCLI-GUBZILKMSA-N,InChIKey,1D,N,Y
+2747964,50235,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1"",InChI,1D,N,Y
+2747966,50240,CS([O-])(=O)=O.C[n+]1ccccc1\C=N\O,SMILES,1D,N,Y
+2747965,50240,""InChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)"",InChI,1D,N,Y
+2747967,50240,WWZYJJGFUIAWNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747969,50252,""InChI=1S/B80/c1-2-5-11-7-3(1,61(1,2,5,7)11)9-10-4(1)8-12-6(2,62(1,2,4,8)12)16-15(5)25-29-19(11,65(5,11,15,25)29)23-13(7)21-17(9,63(3,7,9,13)21)27-28-18(10,67(9,10,17,27)28)22-14(8,64(4,8,10,18)22)24-20(12)30-26(16,66(6,12,16,20)30)36-35(25,70(15,16,25,26)36)45-39(29)43-33(23,71(19,23,29,39)43)41-31(21,68(13,21,23,33)41)37(27)47-48-38(28,73(27,28,37,47)48)32(22)42-34(24,69(14,22,24,32)42)44-40(30,72(20,24,30,34)44)46(36)56-55(45,76(35,36,45,46)56)57-51(43,77(39,43,45,55)57)49(41)53(47,74(31,37,41,47)49)59-54(48)50(42,75(32,38,42,48)54)52(44)58(56,78(40,44,46,52)56)60(57,59,79(49,51,53,57)59)80(50,52,54,58)59"",InChI,1D,N,Y
+2747968,50252,[B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]11([B]%17%18%19[B]%20%21%22[B]22%23[B]%24%25%26[B]%27%28%29[B]55([B]%30%31%32[B]88%33[B]%34%35%36[B]%37%38%39[B]%11%11([B]%40%41%42[B]%14%14%43[B]%44%45%46[B]%17%17([B]%47%48%49[B]%50%51%52[B]%20%20([B]%53%54%55[B]%24%24([B]%56%57%58[B]%27%27%59[B]%60%61%62[B]%30%30([B]%63%64%65[B]%34%34([B]%66%67%68[B]%37%37%69[B]%70%71%72[B]%40%40([B]%73%74%75[B]%44%44([B]%47%47%76[B]%77%78%79[B]%80%81%82[B]%50%50([B]%53%53%83[B]%84%85%86[B]%56%56([B]%87%88%89[B]%60%60([B]%63%63%90[B]%91%92%93[B]%66%66([B]%94%95%96[B]%70%70([B]%73%73%97[B]%77%77([B]%98%99%100[B]%80%80%101[B]%84%84([B]%87%87%102[B]%91%91([B]%94%98([B]%95%70%73%77%99)[B]%100%80%84%87%91)[B]%88%60%63%92%102)[B]%81%50%53%85%101)[B]%74%44%47%78%97)[B]%67%37%71%66%96)[B]%64%34%68%90%93)[B]%57%27%61%56%89)[B]%54%24%58%83%86)[B]%48%51%76%79%82)[B]%41%14%45%40%75)[B]%38%11%42%69%72)[B]%318%35%30%65)[B]%285%32%59%62)[B]%212%25%20%55)[B]%18%22%17%49%52)[B]%151%19%43%46)[B]9%12%33%36%39)[B]36%23%26%29)[B]47%10%13%16,SMILES,1D,N,Y
+2747970,50252,QJOUINPVAACZEN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747971,50259,AVVWPBAENSWJCB-GNFDWLABSA-N,InChIKey,1D,N,Y
+2747973,50259,""InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1"",InChI,1D,N,Y
+2747972,50259,[H][C@]1(O[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2747974,50262,WLOKFRZXOVZGIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747975,50262,CSCCCC(O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2747976,50262,""InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2747978,50283,""InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1"",InChI,1D,N,Y
+2747979,50283,CC(C)=CC[C@@H](CO)C(C)=C,SMILES,1D,N,Y
+2747977,50283,CZVXBFUKBZRMKR-JTQLQIEISA-N,InChIKey,1D,N,Y
+2747981,50289,NQHACGPFRLPMPV-NBYSHALXSA-N,InChIKey,1D,N,Y
+2747980,50289,CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c(cc4nc(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c1C,SMILES,1D,N,Y
+2747982,50289,""InChI=1S/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,75-77H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-"",InChI,1D,N,Y
+2748766,55404,""InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1"",InChI,1D,N,Y
+2748769,55408,CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2,SMILES,1D,N,Y
+2748768,55408,MIOPJNTWMNEORI-GMSGAONNSA-M,InChIKey,1D,N,Y
+2748770,55408,""InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m1/s1"",InChI,1D,N,Y
+2748773,55411,VYYLHGUCGGKBNS-KHESNHTOSA-N,InChIKey,1D,N,Y
+2748772,55411,NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2748771,55411,""InChI=1S/C18H36N2O11/c19-5-3-1-2-4-6-20-17(29)14(27)13(26)16(9(23)7-21)31-18-15(28)12(25)11(24)10(8-22)30-18/h9-16,18,21-28H,1-8,19H2,(H,20,29)/t9-,10-,11+,12+,13-,14-,15-,16-,18+/m1/s1"",InChI,1D,N,Y
+2748774,55423,AMDMSKWVGJHQKV-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2748776,55423,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2748775,55423,""InChI=1S/C10H12N6O7/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(23-9)1-22-16(20)21/h2-3,5-6,9,17-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2748779,55428,""InChI=1S/C14H13NO3S/c1-11-6-8-13(9-7-11)19(17,18)15-10-12-4-2-3-5-14(12)16/h2-10,16H,1H3"",InChI,1D,N,Y
+2748778,55428,HTRHOPJRRZCQJM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748777,55428,[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O,SMILES,1D,N,Y
+2748780,55434,""InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1"",InChI,1D,N,Y
+2748782,55434,CC[C@@H](O)[C@H](C)C(O)=O,SMILES,1D,N,Y
+2748781,55434,NVIHALDXJWGLFD-CRCLSJGQSA-N,InChIKey,1D,N,Y
+2748783,55443,WRUZLCLJULHLEY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748785,55443,""InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)"",InChI,1D,N,Y
+2748784,55443,OC(=O)CNc1ccc(O)cc1,SMILES,1D,N,Y
+2748786,55457,""InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/t15-,18-,19+,20-,21-/m1/s1"",InChI,1D,N,Y
+2748787,55457,VGZJAQZQOABSPV-CMWLGVBASA-N,InChIKey,1D,N,Y
+2748788,55457,O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2748789,55475,""InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1"",InChI,1D,N,Y
+2748790,55475,[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC,SMILES,1D,N,Y
+2748791,55475,FJEOKGAUBIDOBJ-KHQFGBGNSA-N,InChIKey,1D,N,Y
+2748793,55478,UURVLNBFAKAOHX-TYUFIZCKSA-N,InChIKey,1D,N,Y
+2748792,55478,C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2748794,55478,""InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42?,43+/m1/s1"",InChI,1D,N,Y
+2748797,55484,""InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)"",InChI,1D,N,Y
+2748796,55484,ZGUNAGUHMKGQNY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748795,55484,NC(C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2748800,55486,NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O,SMILES,1D,N,Y
+2748799,55486,""InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1"",InChI,1D,N,Y
+2748798,55486,UIMOJFJSJSIGLV-JNHMLNOCSA-N,InChIKey,1D,N,Y
+2748803,55487,QGZBAODZZJPSGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748801,55487,COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O,SMILES,1D,N,Y
+2748802,55487,""InChI=1S/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3"",InChI,1D,N,Y
+2748804,55493,NCCOP(O)(=O)OCC(O)COC([*])=O,SMILES,1D,N,Y
+2748805,55513,""InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1"",InChI,1D,N,Y
+2748807,55513,KKZFLSZAWCYPOC-PYHARJCCSA-N,InChIKey,1D,N,Y
+2748806,55513,OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1,SMILES,1D,N,Y
+2748810,55523,""InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)"",InChI,1D,N,Y
+2748809,55523,CCCCCCCC(=O)C(O)=O,SMILES,1D,N,Y
+2748808,55523,SHDOPXQMNJDYDK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748812,55535,""InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1"",InChI,1D,N,Y
+2748811,55535,LVRFTAZAXQPQHI-RXMQYKEDSA-M,InChIKey,1D,N,Y
+2748813,55535,CC(C)C[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2748814,55536,""InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1"",InChI,1D,N,Y
+2748816,55536,CC[C@H](C)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2748815,55536,RILPIWOPNGRASR-CRCLSJGQSA-N,InChIKey,1D,N,Y
+2748819,55554,""InChI=1S/C10H13N4O8P/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2748818,55554,OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12,SMILES,1D,N,Y
+2748817,55554,XALREVCCJXUVAL-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2748820,57251,YYLQUHNPNCGKJQ-LWMBPPNESA-M,InChIKey,1D,N,Y
+2748821,57251,""InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1"",InChI,1D,N,Y
+2748822,57251,[NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2749562,59678,OC(=O)c1ccc2C(=O)OC3(c4cc(Cl)c(O)cc4Oc4cc(O)c(Cl)cc34)c2c1,SMILES,1D,N,Y
+2749564,59678,""InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)"",InChI,1D,N,Y
+2749563,59678,HLRKQIBTEHWNND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749565,59685,TXBORCBWDUAHAC-AIQOQHTRSA-N,InChIKey,1D,N,Y
+2749567,59685,""InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1"",InChI,1D,N,Y
+2749566,59685,[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C,SMILES,1D,N,Y
+2749569,59693,""InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H"",InChI,1D,N,Y
+2749570,59693,Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1,SMILES,1D,N,Y
+2749568,59693,WBCWFMFZMRFRLT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749571,59695,""InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H"",InChI,1D,N,Y
+2749573,59695,ZPMVNZLARAEGHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749572,59695,Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12,SMILES,1D,N,Y
+2749576,59719,""InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2"",InChI,1D,N,Y
+2749574,59719,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C,SMILES,1D,N,Y
+2749575,59719,RWZVPVOZTJJMNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749577,59736,IOZRSGUDLCETGJ-RMKNXTFCSA-N,InChIKey,1D,N,Y
+2749579,59736,COC(=O)C(C(=O)OC\C=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1,SMILES,1D,N,Y
+2749578,59736,""InChI=1S/C20H20O6S/c1-15-10-12-17(13-11-15)27(23,24)18(19(21)25-2)20(22)26-14-6-9-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3/b9-6+"",InChI,1D,N,Y
+2749582,59748,""InChI=1S/H4NO2P/c1-4(2)3/h2-3H,1H2"",InChI,1D,N,Y
+2749581,59748,NP(O)O,SMILES,1D,N,Y
+2749580,59748,SXADIBFZNXBEGI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749583,59750,WXURHACBFYSXBI-XHIJKXOTSA-N,InChIKey,1D,N,Y
+2749585,59750,""InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2749584,59750,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2749586,59753,JWKHXZXIDRXHAT-HCIHMXRSSA-N,InChIKey,1D,N,Y
+2749588,59753,[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O,SMILES,1D,N,Y
+2749587,59753,""InChI=1S/C24H34O14/c25-13(21-17(29)19(31)23(33)37-21)11-35-15(27)9-7-5-3-1-2-4-6-8-10-16(28)36-12-14(26)22-18(30)20(32)24(34)38-22/h13-14,21-22,25-26,29-32H,1-12H2/t13-,14-,21+,22+/m0/s1"",InChI,1D,N,Y
+2749589,59771,Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O,SMILES,1D,N,Y
+2749590,59771,""InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)"",InChI,1D,N,Y
+2749591,59771,RYIGNEOBDRVTHA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749593,59807,PXHZOQNODUPJKC-MTLGCJAASA-J,InChIKey,1D,N,Y
+2749594,59807,""InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2749592,59807,[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2749596,59843,""InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1"",InChI,1D,N,Y
+2749595,59843,CCN1C[C@@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2749597,59843,XFDJYSQDBULQSI-JOCHJYFZSA-N,InChIKey,1D,N,Y
+2749598,59847,""InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1"",InChI,1D,N,Y
+2749600,59847,KSCFJBIXMNOVSH-LURJTMIESA-N,InChIKey,1D,N,Y
+2749599,59847,Cn1c2ncn(C[C@H](O)CO)c2c(=O)n(C)c1=O,SMILES,1D,N,Y
+2749601,59871,[NH3+][C@H]([*])C([O-])=O,SMILES,1D,N,Y
+2749604,59879,[H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2749602,59879,""InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2749603,59879,QVDPWQVOSKJUES-JMOYVIBVSA-J,InChIKey,1D,N,Y
+2749607,59881,IZSRJDGCGRAUAR-WISUUJSJSA-M,InChIKey,1D,N,Y
+2749606,59881,OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O,SMILES,1D,N,Y
+2749605,59881,""InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1"",InChI,1D,N,Y
+2749608,59888,""InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)"",InChI,1D,N,Y
+2749609,59888,[NH3+]CCCC([O-])=O,SMILES,1D,N,Y
+2749610,59888,BTCSSZJGUNDROE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749612,59896,NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2750327,4780,""InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1"",InChI,1D,N,Y
+2750328,4780,MBYXEBXZARTUSS-HMHJJOSWSA-N,InChIKey,1D,N,Y
+2750329,4780,[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC,SMILES,1D,N,Y
+2750330,4788,PJWPNDMDCLXCOM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750331,4788,""InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)"",InChI,1D,N,Y
+2750332,4788,COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C,SMILES,1D,N,Y
+2750334,4806,""InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1"",InChI,1D,N,Y
+2750335,4806,WMBWREPUVVBILR-WIYYLYMNSA-N,InChIKey,1D,N,Y
+2750333,4806,OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1,SMILES,1D,N,Y
+2750338,4820,""InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1"",InChI,1D,N,Y
+2750336,4820,UJYGDMFEEDNVBF-OGGGUQDZSA-N,InChIKey,1D,N,Y
+2750337,4820,[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34,SMILES,1D,N,Y
+2750341,4868,FRPJXPJMRWBBIH-RBRWEJTLSA-N,InChIKey,1D,N,Y
+2750339,4868,""InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1"",InChI,1D,N,Y
+2750340,4868,[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21,SMILES,1D,N,Y
+2750342,4885,AEOCXXJPGCBFJA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750344,4885,CCc1cc(ccn1)C(N)=S,SMILES,1D,N,Y
+2750343,4885,""InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)"",InChI,1D,N,Y
+2750345,4941,HZIPPZZEKIZPCY-PYANXVGJSA-N,InChIKey,1D,N,Y
+2750347,4941,""InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1"",InChI,1D,N,Y
+2750346,4941,[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O,SMILES,1D,N,Y
+2750348,4999,LHXDLQBQYFFVNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750349,4999,""InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3"",InChI,1D,N,Y
+2750350,4999,CC1(C)C2CCC(C)(C2)C1=O,SMILES,1D,N,Y
+2750356,5103,C1=NC(=C2N1C=3C(C(N(C2)C)=O)=CC(=CC3)F)C(OCC)=O,SMILES,1D,N,Y
+2750355,5103,OFBIFZUFASYYRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750354,5103,""InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3"",InChI,1D,N,Y
+2750358,5107,""InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)"",InChI,1D,N,Y
+2750359,5107,Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1,SMILES,1D,N,Y
+2750357,5107,OZLGRUXZXMRXGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750361,5115,InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,InChI,1D,N,Y
+2750362,5115,Fc1ccccc1,SMILES,1D,N,Y
+2750360,5115,PYLWMHQQBFSUBP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750366,5121,DTTVNHWDONBIKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750367,5121,""InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2"",InChI,1D,N,Y
+2750368,5121,[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F,SMILES,1D,N,Y
+2750371,5132,""InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)"",InChI,1D,N,Y
+2750369,5132,MKXKFYHWDHIYRV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750370,5132,CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O,SMILES,1D,N,Y
+2750372,5135,""InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3"",InChI,1D,N,Y
+2750373,5135,INISTDXBRIBGOC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750374,5135,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2747983,50302,[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C,SMILES,1D,N,Y
+2747984,50302,DTIVNEHSCKVQIB-IYWMVGAKSA-N,InChIKey,1D,N,Y
+2747985,50302,""InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2747986,50360,AXRMSBLBSHJLGO-GMSGAONNSA-N,InChIKey,1D,N,Y
+2747987,50360,""InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m1/s1"",InChI,1D,N,Y
+2747988,50360,CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2,SMILES,1D,N,Y
+2747991,50385,CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(Cl)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2,SMILES,1D,N,Y
+2747989,50385,BTIJJDXEELBZFS-HXFTUNQESA-K,InChIKey,1D,N,Y
+2747990,50385,""InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;"",InChI,1D,N,Y
+2747997,50398,NC(=O)CCC(O)=O,SMILES,1D,N,Y
+2747996,50398,JDVPQXZIJDEHAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2747995,50398,""InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)"",InChI,1D,N,Y
+2748000,50421,""InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18?,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2747999,50421,JNMALBXXJSWZQY-VKYZUIDCSA-N,InChIKey,1D,N,Y
+2747998,50421,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(CO)CO,SMILES,1D,N,Y
+2748001,50430,""InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)"",InChI,1D,N,Y
+2748003,50430,NCCCCN(O)C(=O)CCC(O)=O,SMILES,1D,N,Y
+2748002,50430,HJMSTRBGVUJGAI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748006,50432,""InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)"",InChI,1D,N,Y
+2748004,50432,ONQBBCUWASUJGE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748005,50432,ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O,SMILES,1D,N,Y
+2748009,50435,NCCCCNO,SMILES,1D,N,Y
+2748007,50435,""InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2"",InChI,1D,N,Y
+2748008,50435,BKPWWGCYCSOYNQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748011,50459,O1C(C2=CC=CC=C2)=CC=C1C3=CC=CC=C3,SMILES,1D,N,Y
+2748012,50459,InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H,InChI,1D,N,Y
+2748010,50459,VUPDHIIPAKIKAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748013,50470,NC[C@H]1CCCN1,SMILES,1D,N,Y
+2748015,50470,""InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1"",InChI,1D,N,Y
+2748014,50470,AUKXFNABVHIUAC-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2748016,50475,Nc1cc2ccccc2c2ccccc12,SMILES,1D,N,Y
+2748017,50475,KIHQWOBUUIPWAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748018,50475,""InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2"",InChI,1D,N,Y
+2748020,50512,[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2748021,50512,""InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H"",InChI,1D,N,Y
+2748019,50512,IYBQHJMYDGVZRY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748024,50518,ZNCHPOYZMVVJCK-DIPBILQQSA-N,InChIKey,1D,N,Y
+2748023,50518,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C,SMILES,1D,N,Y
+2748022,50518,""InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2748027,50538,""InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1"",InChI,1D,N,Y
+2748026,50538,[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21,SMILES,1D,N,Y
+2748025,50538,YXEKXCPIKGSIDD-OYKVQYDMSA-N,InChIKey,1D,N,Y
+2748029,50545,""InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+"",InChI,1D,N,Y
+2748030,50545,BJIOGJUNALELMI-ONEGZZNKSA-N,InChIKey,1D,N,Y
+2748028,50545,COc1cc(\C=C\C)ccc1O,SMILES,1D,N,Y
+2748031,50555,[H][Te]([H])([H])[H],SMILES,1D,N,Y
+2748032,50555,BYADSUHJKDFAEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748033,50555,InChI=1S/H4Te/h1H4,InChI,1D,N,Y
+2748036,50565,BRGMHAYQAZFZDJ-FMDGEEDCSA-N,InChIKey,1D,N,Y
+2748034,50565,CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2748035,50565,""InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2748038,50570,CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2748039,50570,""InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2748037,50570,NBCCUIHOHUKBMK-ZDDAFBBHSA-N,InChIKey,1D,N,Y
+2748040,50593,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C,SMILES,1D,N,Y
+2748825,57252,""InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1"",InChI,1D,N,Y
+2748823,57252,JVNVHNHITFVWIX-KZKUDURGSA-J,InChIKey,1D,N,Y
+2748824,57252,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccccc1,SMILES,1D,N,Y
+2748826,57262,[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O,SMILES,1D,N,Y
+2748830,57270,""InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1"",InChI,1D,N,Y
+2748831,57270,ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O,SMILES,1D,N,Y
+2748829,57270,QPHSFUGCBGILSS-QMMMGPOBSA-M,InChIKey,1D,N,Y
+2748834,57275,Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2748833,57275,""InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1"",InChI,1D,N,Y
+2748832,57275,YSYKRGRSMLTJNL-VXZFDXESSA-L,InChIKey,1D,N,Y
+2748836,57300,GQHALSXZONOXGJ-WHJCQOFKSA-N,InChIKey,1D,N,Y
+2748837,57300,""InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1"",InChI,1D,N,Y
+2748835,57300,[H][C@]12CC(=O)N1[C@H](C([O-])=O)\C(O2)=C\C[NH3+],SMILES,1D,N,Y
+2748839,57335,""InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2748840,57335,CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2748838,57335,NHNODHRSCRALBF-NQNBQJKNSA-J,InChIKey,1D,N,Y
+2748841,57345,""InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1"",InChI,1D,N,Y
+2748843,57345,CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2748842,57345,UYVZIWWBJMYRCD-ZMHDXICWSA-J,InChIKey,1D,N,Y
+2748846,57366,CCSDHAPTHIKZLY-VKBDFPRVSA-K,InChIKey,1D,N,Y
+2748845,57366,C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2748844,57366,""InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1"",InChI,1D,N,Y
+2748847,57383,YECLLIMZHNYFCK-RRNJGNTNSA-J,InChIKey,1D,N,Y
+2748848,57383,CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2748849,57383,""InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2748852,57395,APTYNAZODMUFPO-CITAKDKDSA-J,InChIKey,1D,N,Y
+2748851,57395,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1,SMILES,1D,N,Y
+2748850,57395,""InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2748854,57396,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C,SMILES,1D,N,Y
+2748855,57396,""InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2748853,57396,UATIGEHITDTAGF-CITAKDKDSA-J,InChIKey,1D,N,Y
+2748857,57423,YVYGHRNLPUMVBU-ZCFIWIBFSA-L,InChIKey,1D,N,Y
+2748858,57423,""InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1"",InChI,1D,N,Y
+2748856,57423,CC[C@@](O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2748861,57431,NC(=O)NC[NH3+],SMILES,1D,N,Y
+2748860,57431,""InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1"",InChI,1D,N,Y
+2748859,57431,CKLDBLDTILPFHV-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749613,59896,GHAQVXIUYDMOEB-BJDJZHNGSA-N,InChIKey,1D,N,Y
+2749611,59896,""InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1"",InChI,1D,N,Y
+2749616,59905,VYFYYTLLBUKUHU-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2749614,59905,[NH3+]CCc1ccc(O)c(O)c1,SMILES,1D,N,Y
+2749615,59905,""InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1"",InChI,1D,N,Y
+2749617,59909,SEALOBQTUQIVGU-QNIJNHAOSA-N,InChIKey,1D,N,Y
+2749619,59909,""InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1"",InChI,1D,N,Y
+2749618,59909,[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C,SMILES,1D,N,Y
+2749620,59918,[O-]P([O-])(=O)OC([*])=O,SMILES,1D,N,Y
+2749622,59947,""InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1"",InChI,1D,N,Y
+2749621,59947,NC(=O)N[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2749623,59947,VTFWFHCECSOPSX-SFOWXEAESA-N,InChIKey,1D,N,Y
+2749625,59949,""InChI=1S/C106H186N5O67P/c1-5-7-9-11-13-15-17-19-21-23-44(123)27-59(130)110-61-71(138)68(135)57(159-94(61)149)40-156-95-62(111-60(131)28-45(124)24-22-20-18-16-14-12-10-8-6-2)72(139)69(136)58(165-95)41-157-105(103(150)151)30-51(175-106(104(152)153)29-46(125)65(132)83(176-106)48(127)32-113)88(85(177-105)50(129)34-115)170-101-81(148)90(172-102-93(174-96-63(108-42(3)121)73(140)66(133)52(35-116)160-96)91(178-179(154,155)158-26-25-107)79(146)82(166-102)47(126)31-112)92(84(167-101)49(128)33-114)173-99-78(145)76(143)87(56(39-120)164-99)169-100-80(147)89(70(137)54(37-118)162-100)171-97-64(109-43(4)122)74(141)86(55(38-119)163-97)168-98-77(144)75(142)67(134)53(36-117)161-98/h44-58,61-102,112-120,123-129,132-149H,5-41,107H2,1-4H3,(H,108,121)(H,109,122)(H,110,130)(H,111,131)(H,150,151)(H,152,153)(H,154,155)/t44?,45?,46-,47+,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97+,98+,99+,100+,101-,102-,105-,106-/m1/s1"",InChI,1D,N,Y
+2749624,59949,ZFCUVZVLSDXELV-OHDQBSKSSA-N,InChIKey,1D,N,Y
+2749626,59949,[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]5O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]4O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2749627,59952,GAMYYCRTACQSBR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2749629,59952,""InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)"",InChI,1D,N,Y
+2749628,59952,c1cnc2nc[nH]c2c1,SMILES,1D,N,Y
+2749632,59953,FQXXSQDCDRQNQE-VMDGZTHMSA-O,InChIKey,1D,N,Y
+2749631,59953,""InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1"",InChI,1D,N,Y
+2749630,59953,COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45,SMILES,1D,N,Y
+2749637,59961,OZQAPQSEYFAMCY-QLFBSQMISA-N,InChIKey,1D,N,Y
+2749638,59961,""InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1"",InChI,1D,N,Y
+2749636,59961,[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C,SMILES,1D,N,Y
+2749639,59987,""InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1"",InChI,1D,N,Y
+2749640,59987,C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O,SMILES,1D,N,Y
+2749641,59987,QVRWXXYMZHICKL-SGSFWAJCSA-N,InChIKey,1D,N,Y
+2749642,60000,CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2749643,60006,""InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1"",InChI,1D,N,Y
+2749644,60006,COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-],SMILES,1D,N,Y
+2749645,60006,CFYMYCCYMJIYAB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2749647,60007,FHXBAFXQVZOILS-OETIFKLTSA-L,InChIKey,1D,N,Y
+2749648,60007,[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O,SMILES,1D,N,Y
+2749646,60007,""InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1"",InChI,1D,N,Y
+2749649,60015,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*],SMILES,1D,N,Y
+2749651,60040,RPSBVJXBTXEJJG-LURNZOHQSA-M,InChIKey,1D,N,Y
+2749652,60040,""InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1"",InChI,1D,N,Y
+2749650,60040,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2750377,5206,Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)CN)cc1,SMILES,1D,N,Y
+2750375,5206,""InChI=1S/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)"",InChI,1D,N,Y
+2750378,5399,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C,SMILES,1D,N,Y
+2750379,5399,""InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1"",InChI,1D,N,Y
+2750380,5399,UBTOEGCOMHAXGV-VECAIYLJSA-M,InChIKey,1D,N,Y
+2750383,5435,KNCYXPMJDCCGSJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750381,5435,O=C1CCCC(=O)N1,SMILES,1D,N,Y
+2750382,5435,""InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)"",InChI,1D,N,Y
+2750386,5557,NC(=N)NCCN1CCCCCCC1,SMILES,1D,N,Y
+2750385,5557,""InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)"",InChI,1D,N,Y
+2750384,5557,ACGDKVXYNVEAGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750388,5601,""InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1"",InChI,1D,N,Y
+2750389,5601,WZUVPPKBWHMQCE-XJKSGUPXSA-N,InChIKey,1D,N,Y
+2750387,5601,[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc1c(O)c(O)ccc21,SMILES,1D,N,Y
+2750390,5719,[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC[C@@]2(C)O,SMILES,1D,N,Y
+2750391,5719,""InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1"",InChI,1D,N,Y
+2750392,5719,BBAMLNIPVMLTSQ-VNHYZAJKSA-N,InChIKey,1D,N,Y
+2750395,5835,Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O,SMILES,1D,N,Y
+2750393,5835,BTXNYTINYBABQR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750394,5835,""InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3"",InChI,1D,N,Y
+2750396,5862,O1C2=C(OC(C=3NCCN3)C1)C=CC=C2,SMILES,1D,N,Y
+2750397,5862,""InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)"",InChI,1D,N,Y
+2750398,5862,HPMRFMKYPGXPEP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750400,5864,HOMGKSMUEGBAAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750399,5864,""InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)"",InChI,1D,N,Y
+2750401,5864,ClCCNP1(=O)OCCCN1CCCl,SMILES,1D,N,Y
+2750403,5956,""InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+"",InChI,1D,N,Y
+2750404,5956,[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C,SMILES,1D,N,Y
+2750402,5956,OEXHQOGQTVQTAT-JRNQLAHRSA-N,InChIKey,1D,N,Y
+2750407,6015,FC(F)OC(Cl)C(F)(F)F,SMILES,1D,N,Y
+2750405,6015,PIWKPBJCKXDKJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750406,6015,""InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H"",InChI,1D,N,Y
+2750408,6062,""InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1"",InChI,1D,N,Y
+2750409,6062,YWXYYJSYQOXTPL-SLPGGIOYSA-N,InChIKey,1D,N,Y
+2750410,6062,[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O,SMILES,1D,N,Y
+2750412,6076,VHVPQPYKVGDNFY-ZPGVKDDISA-N,InChIKey,1D,N,Y
+2750413,6076,CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O,SMILES,1D,N,Y
+2750411,6076,""InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1"",InChI,1D,N,Y
+2750415,6099,COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O,SMILES,1D,N,Y
+2750416,6099,SQFSKOYWJBQGKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750414,6099,""InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3"",InChI,1D,N,Y
+2750417,6113,""InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1"",InChI,1D,N,Y
+2750418,6113,HKQZUYOVMYOFIT-VHNBHZRZSA-N,InChIKey,1D,N,Y
+2750419,6113,[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4,SMILES,1D,N,Y
+2750421,6198,IADUEWIQBXOCDZ-VKHMYHEASA-N,InChIKey,1D,N,Y
+2750422,6198,[H][C@]1(CCN1)C(O)=O,SMILES,1D,N,Y
+2750420,6198,""InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2750423,6213,[H+].[Cl-].CNC[C@H](O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2750424,6213,ATADHKWKHYVBTJ-FVGYRXGTSA-N,InChIKey,1D,N,Y
+2750425,6213,""InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1"",InChI,1D,N,Y
+2750426,6220,""InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2750428,6220,C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2750427,6220,PTVXQARCLQPGIR-KGJVWPDLSA-N,InChIKey,1D,N,Y
+2750430,6257,CC(C)NC[C@H](O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2750429,6257,""InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1"",InChI,1D,N,Y
+2750431,6257,JWZZKOKVBUJMES-NSHDSACASA-N,InChIKey,1D,N,Y
+2750432,6339,MNJVRJDLRVPLFE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750434,6339,""InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3"",InChI,1D,N,Y
+2750433,6339,Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O,SMILES,1D,N,Y
+2750436,6408,DZKOKXZNCDGVRY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2750435,6408,C1SSCSSS1,SMILES,1D,N,Y
+2750437,6408,InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2,InChI,1D,N,Y
+2750376,5206,NVVRHNPFZRQLSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748044,50609,""InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1"",InChI,1D,N,Y
+2748045,50609,OQALFHMKVSJFRR-KBPBESRZSA-N,InChIKey,1D,N,Y
+2748046,50611,""InChI=1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)"",InChI,1D,N,Y
+2748047,50611,OUNKRBSXIMLJRR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748041,50593,""InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1"",InChI,1D,N,Y
+2748048,50611,[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O,SMILES,1D,N,Y
+2748050,50642,InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,InChI,1D,N,Y
+2748051,50642,AVCSMMMOCOTIHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748049,50642,[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12,SMILES,1D,N,Y
+2748052,50659,ZQTNQVWKHCQYLQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748054,50659,""InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3"",InChI,1D,N,Y
+2748053,50659,CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12,SMILES,1D,N,Y
+2748055,50667,""InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)"",InChI,1D,N,Y
+2748042,50593,DBPZYKHQDWKORQ-MWEYQPRESA-N,InChIKey,1D,N,Y
+2748043,50609,N[C@@H](Cc1ccc(O)c(c1)-c1cc(C[C@H](N)C(O)=O)ccc1O)C(O)=O,SMILES,1D,N,Y
+2748057,50667,GLVAUDGFNGKCSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748056,50667,S=c1[nH]cnc2nc[nH]c12,SMILES,1D,N,Y
+2748060,50676,QLTSDROPCWIKKY-APUCNYFVSA-N,InChIKey,1D,N,Y
+2748059,50676,N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O,SMILES,1D,N,Y
+2748058,50676,""InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1"",InChI,1D,N,Y
+2748062,50690,XUKUURHRXDUEBC-KAYWLYCHSA-M,InChIKey,1D,N,Y
+2748063,50690,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O,SMILES,1D,N,Y
+2748061,50690,""InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1"",InChI,1D,N,Y
+2748066,50693,""InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)"",InChI,1D,N,Y
+2748065,50693,Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N,SMILES,1D,N,Y
+2748064,50693,PZRHRDRVRGEVNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748067,50702,""InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3"",InChI,1D,N,Y
+2748069,50702,[H]C(CCCCCCSC)=NO,SMILES,1D,N,Y
+2748068,50702,LLTRNSKZFVUNLQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748072,50703,XKNUDVRSFJJTNT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748070,50703,C(CCCCCCCSC)=NO,SMILES,1D,N,Y
+2748071,50703,""InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3"",InChI,1D,N,Y
+2748074,50714,CSCCCCCCCCC(N)C(O)=O,SMILES,1D,N,Y
+2748075,50714,""InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2748073,50714,XVGBKWQWYRNGDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748077,50719,FZENGILVLUJGJX-IHWYPQMZSA-N,InChIKey,1D,N,Y
+2748078,50719,[H]\C(C)=N\O,SMILES,1D,N,Y
+2748076,50719,""InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2-"",InChI,1D,N,Y
+2748083,50730,""InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1"",InChI,1D,N,Y
+2748082,50730,UCHDWCPVSPXUMX-TZIWLTJVSA-N,InChIKey,1D,N,Y
+2748084,50730,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1,SMILES,1D,N,Y
+2748087,50742,""InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2748085,50742,[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H],SMILES,1D,N,Y
+2748086,50742,DUSHUSLJJMDGTE-ZJPMUUANSA-N,InChIKey,1D,N,Y
+2748090,50767,QUWOJKUKIVDGKY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748089,50767,CSCCCCC(N(O)O)C(O)=O,SMILES,1D,N,Y
+2748088,50767,""InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)"",InChI,1D,N,Y
+2748091,50793,""InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2748093,50793,CC(C(O)=O)C(=O)C(O)=O,SMILES,1D,N,Y
+2748092,50793,CXJNNMFPXAHDPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2748094,50838,[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C,SMILES,1D,N,Y
+2748096,50838,METQSPRSQINEEU-HXCATZOESA-N,InChIKey,1D,N,Y
+2748095,50838,""InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1"",InChI,1D,N,Y
+2748099,50854,""InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1"",InChI,1D,N,Y
+2748097,50854,AKQNAIYKSALPKV-OYHXESGYSA-N,InChIKey,1D,N,Y
+2748863,57434,""InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1"",InChI,1D,N,Y
+2748864,57434,QKEWQOJCHPFEAF-YFKPBYRVSA-O,InChIKey,1D,N,Y
+2748862,57434,[NH3+]CCC[C@H]([NH3+])CC([O-])=O,SMILES,1D,N,Y
+2748866,57435,""InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1"",InChI,1D,N,Y
+2748867,57435,QFOFNCNFUGQWTO-DYVFJYSZSA-K,InChIKey,1D,N,Y
+2748865,57435,CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2748869,57441,GJQWCDSAOUMKSE-STHAYSLISA-M,InChIKey,1D,N,Y
+2748870,57441,OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O,SMILES,1D,N,Y
+2748868,57441,""InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1"",InChI,1D,N,Y
+2748871,57454,""InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1"",InChI,1D,N,Y
+2748873,57454,AUFGTPPARQZWDO-YPMHNXCESA-L,InChIKey,1D,N,Y
+2748872,57454,[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2748874,57465,CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2748876,57465,ZFVKKBAQVWQQHP-ALADIWIOSA-M,InChIKey,1D,N,Y
+2748875,57465,""InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1"",InChI,1D,N,Y
+2748877,57479,WHAWELFEJQCZFJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748878,57479,""InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1"",InChI,1D,N,Y
+2748879,57479,[O-]C(=O)C(=O)CCCC(=O)c1ccccc1,SMILES,1D,N,Y
+2748882,57487,CC(=NO)C([O-])=O,SMILES,1D,N,Y
+2748881,57487,MVGBKLTYYAYYGY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2748880,57487,""InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1"",InChI,1D,N,Y
+2748883,57488,XUYJLQHKOGNDPB-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2748885,57488,""InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2"",InChI,1D,N,Y
+2748884,57488,OP([O-])(=O)CC([O-])=O,SMILES,1D,N,Y
+2748887,57495,QCGTZPZKJPTAEP-REDYYMJGSA-M,InChIKey,1D,N,Y
+2748888,57495,""InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/p-1/b2-1-,5-3+"",InChI,1D,N,Y
+2748886,57495,[H]C(=O)\C=C/C=C(/N)C([O-])=O,SMILES,1D,N,Y
+2748891,57503,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2748894,57510,ZOSQFDVXNQFKBY-CGAXJHMRSA-L,InChIKey,1D,N,Y
+2748892,57510,C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2748893,57510,""InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1"",InChI,1D,N,Y
+2748897,57515,ZRJHLGYVUCPZNH-MQWKRIRWSA-O,InChIKey,1D,N,Y
+2748896,57515,C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2748895,57515,""InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1"",InChI,1D,N,Y
+2748899,57527,MVMSCBBUIHUTGJ-GDJBGNAASA-L,InChIKey,1D,N,Y
+2748900,57527,""InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1"",InChI,1D,N,Y
+2748898,57527,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2748902,57529,""InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1"",InChI,1D,N,Y
+2748903,57529,C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2([C@H](O)C1)C)[H])[H])[H],SMILES,1D,N,Y
+2748901,57529,MUOHJTRCBBDUOW-FNUZHIFDSA-M,InChIKey,1D,N,Y
+2748906,57535,""InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1"",InChI,1D,N,Y
+2748905,57535,IXZNKTPIYKDIGG-REOHCLBHSA-L,InChIKey,1D,N,Y
+2748904,57535,[NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2748908,57541,OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2748909,57541,""InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1"",InChI,1D,N,Y
+2748907,57541,DDXCFDOPXBPUJC-SAYMMRJXSA-M,InChIKey,1D,N,Y
+2748911,57555,WLZNZXQYFWOBGU-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2748910,57555,""InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2748912,57555,[NH3+][C@@H](CC(Cl)=C)C([O-])=O,SMILES,1D,N,Y
+2748913,57560,[O-]C([*])=O,SMILES,1D,N,Y
+2748915,57562,C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O,SMILES,1D,N,Y
+2748916,57562,""InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1"",InChI,1D,N,Y
+2748914,57562,KIHBGTRZFAVZRV-QGZVFWFLSA-M,InChIKey,1D,N,Y
+2748919,57579,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2748918,57579,GSXOAOHZAIYLCY-HSUXUTPPSA-L,InChIKey,1D,N,Y
+2749653,60077,""InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1"",InChI,1D,N,Y
+2749654,60077,PBBVWJQPAZYQDB-DBFWEQBMSA-N,InChIKey,1D,N,Y
+2749657,60088,RKDFGWAXBBGKMR-APPZFPTMSA-M,InChIKey,1D,N,Y
+2749656,60088,""InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1"",InChI,1D,N,Y
+2749658,60088,O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O,SMILES,1D,N,Y
+2749661,60089,""InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1"",InChI,1D,N,Y
+2749660,60089,O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O,SMILES,1D,N,Y
+2749659,60089,RKDFGWAXBBGKMR-IONNQARKSA-M,InChIKey,1D,N,Y
+2749662,60093,JFLBEYZSJQKXCL-GSWBZTEGSA-M,InChIKey,1D,N,Y
+2749663,60093,""InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/p-1/t48-,49+,50-,51+,52-,53+,54-,55+,56-,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1"",InChI,1D,N,Y
+2749664,60093,CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2749666,60102,OIQYCPXIZLGKQT-BKZHXLINSA-I,InChIKey,1D,N,Y
+2749667,60102,[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2,SMILES,1D,N,Y
+2749665,60102,""InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;;/q;+3;;;/p-5/t2-,3+,9-;;;;/m1..../s1"",InChI,1D,N,Y
+2749655,60077,O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2749670,60111,NC(NCCC[C@H]([NH3+])C([O-])=O)=NO,SMILES,1D,N,Y
+2749669,60111,FQWRAVYMZULPNK-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2749668,60111,""InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1"",InChI,1D,N,Y
+2749672,60113,NC(=O)[C@@H]1CCCNC1,SMILES,1D,N,Y
+2749671,60113,""InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m1/s1"",InChI,1D,N,Y
+2749673,60113,BVOCPVIXARZNQN-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2749674,60119,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O,SMILES,1D,N,Y
+2749676,60119,""InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1"",InChI,1D,N,Y
+2749675,60119,DUYSYHSSBDVJSM-KRWOKUGFSA-M,InChIKey,1D,N,Y
+2749678,60124,LOLIPEAFAJNGJM-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2749679,60124,[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2749677,60124,InChI=1S/6ClH.2H3N.Pd/h6*1H;2*1H3;/q;;;;;;;;+4/p-4,InChI,1D,N,Y
+2749681,60127,QVWOZVFUGLNYKZ-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2749680,60127,InChI=1S/6ClH.Pd/h6*1H;/q;;;;;;+4/p-6,InChI,1D,N,Y
+2749682,60127,Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2749684,60133,InChI=1S/6ClH.Ir/h6*1H;/q;;;;;;+4/p-6,InChI,1D,N,Y
+2749685,60133,PVMMMVHZRGMXED-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2749683,60133,Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2749688,60187,""InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+,16?,17-,18+/m1/s1"",InChI,1D,N,Y
+2749687,60187,ODDPRQJTYDIWJU-RXOJRZLOSA-N,InChIKey,1D,N,Y
+2749686,60187,OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2749691,60211,""InChI=1S/C10H10N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4,7,16H,2H2,(H,19,20)(H3,11,12,14,15,18)/t4-,7+/m1/s1"",InChI,1D,N,Y
+2749689,60211,ONCCWDRMOZMNSM-FBCQKBJTSA-N,InChIKey,1D,N,Y
+2749690,60211,[H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)c1cnc2nc(N)[nH]c(=O)c2n1,SMILES,1D,N,Y
+2749694,60216,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2749692,60216,""InChI=1S/C59H92N14O23/c1-7-29(4)47(72-58(94)48(31(6)74)73-49(85)30(5)64-51(87)34(15-11-12-24-60)66-50(86)33(61)26-45(83)84)56(92)63-27-41(76)65-39(25-32-13-9-8-10-14-32)55(91)68-37(18-22-43(79)80)54(90)71-46(28(2)3)57(93)69-35(16-20-40(62)75)52(88)67-36(17-21-42(77)78)53(89)70-38(59(95)96)19-23-44(81)82/h8-10,13-14,28-31,33-39,46-48,74H,7,11-12,15-27,60-61H2,1-6H3,(H2,62,75)(H,63,92)(H,64,87)(H,65,76)(H,66,86)(H,67,88)(H,68,91)(H,69,93)(H,70,89)(H,71,90)(H,72,94)(H,73,85)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,95,96)/t29-,30-,31+,33-,34-,35-,36-,37-,38-,39-,46-,47-,48-/m0/s1"",InChI,1D,N,Y
+2749693,60216,KJKCVENKNGEHDG-JMVBDRBXSA-N,InChIKey,1D,N,Y
+2749696,60221,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2749695,60221,GVAFOFHPDRTLAV-NWJDGMQSSA-N,InChIKey,1D,N,Y
+2753627,37933,""InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H"",InChI,1D,N,Y
+2753631,37934,QWXDTDWOYQPERX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753629,37934,C1C=CC=C2Sc3ccccc3N=C12,SMILES,1D,N,Y
+2753630,37934,""InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2"",InChI,1D,N,Y
+2753632,37943,C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCN)=O)CCN)=O)CC(C)C)=O)CC(C)C)=O)CCN)=O)=O)CCN)=O)[C@@H](C)O)=O)CCN)=O)CCC[C@@H](C*)C,SMILES,1D,N,Y
+2753634,37971,InChI=1S/P/i1+0,InChI,1D,N,Y
+2753635,37971,OAICVXFJPJFONN-IGMARMGPSA-N,InChIKey,1D,N,Y
+2753633,37971,[31P],SMILES,1D,N,Y
+2753637,37974,InChI=1S/Si/i1+1,InChI,1D,N,Y
+2753638,37974,[29Si],SMILES,1D,N,Y
+2753636,37974,XUIMIQQOPSSXEZ-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2753639,37980,InChI=1S/S/i1+1,InChI,1D,N,Y
+2753641,37980,NINIDFKCEFEMDL-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2753640,37980,[33S],SMILES,1D,N,Y
+2753642,37990,[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2753644,37990,""InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)"",InChI,1D,N,Y
+2753643,37990,OHOQEZWSNFNUSY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753645,38027,""InChI=1S/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2"",InChI,1D,N,Y
+2753646,38027,C1NCNCN1,SMILES,1D,N,Y
+2753647,38027,LKLLNYWECKEQIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753650,38040,""InChI=1S/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2"",InChI,1D,N,Y
+2753648,38040,OYWRDHBGMCXGFY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753649,38040,C1CNNNC1,SMILES,1D,N,Y
+2753652,38046,OHOQEZWSNFNUSY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753653,38046,""InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1"",InChI,1D,N,Y
+2753651,38046,[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2753655,38057,InChI=1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H,InChI,1D,N,Y
+2753654,38057,FYADHXFMURLYQI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753656,38057,c1cnncn1,SMILES,1D,N,Y
+2753659,38058,JYEUMXHLPRZUAT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753657,38058,InChI=1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H,InChI,1D,N,Y
+2753658,38058,c1cnnnc1,SMILES,1D,N,Y
+2753660,38140,""InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1"",InChI,1D,N,Y
+2753662,38140,O[C@@H]1C=Cc2ccccc2[C@H]1O,SMILES,1D,N,Y
+2753661,38140,QPUHWUSUBHNZCG-NXEZZACHSA-N,InChIKey,1D,N,Y
+2753665,38144,InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H,InChI,1D,N,Y
+2753663,38144,VWKKDGVKAXUQEB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753664,38144,C1=CC2C=CC=CC2C=C1,SMILES,1D,N,Y
+2753667,38150,SERBHKJMVBATSJ-BZSNNMDCSA-H,InChIKey,1D,N,Y
+2753666,38150,""InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-6/t16-,17-,18-/m0/s1"",InChI,1D,N,Y
+2753668,38150,[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-],SMILES,1D,N,Y
+2753669,38151,""InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-3/t16-,17-,18-;/m0./s1"",InChI,1D,N,Y
+2753670,38151,NGILTSZTOFYVBF-UVJOBNTFSA-K,InChIKey,1D,N,Y
+2753671,38151,[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14,SMILES,1D,N,Y
+2753674,38236,COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1C,SMILES,1D,N,Y
+2753673,38236,""InChI=1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+"",InChI,1D,N,Y
+2753672,38236,HABKBTVBKICYGZ-YAPKZDNLSA-N,InChIKey,1D,N,Y
+2753677,38241,""InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13-,17-/m1/s1"",InChI,1D,N,Y
+2753675,38241,YJHFAFJKTXEFDR-IPJQOSJUSA-N,InChIKey,1D,N,Y
+2753676,38241,[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1,SMILES,1D,N,Y
+2753678,38244,YNBIUHDYZWCBSF-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2753679,38244,CCCCCCCCCCCCCC[C@@H](OC)C(O)=O,SMILES,1D,N,Y
+2753680,38244,""InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1"",InChI,1D,N,Y
+2753683,38247,CCCCCCCCCCCCC[C@@H](O)CC(O)=O,SMILES,1D,N,Y
+2753681,38247,""InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1"",InChI,1D,N,Y
+2753682,38247,CBWALJHXHCJYTE-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2753684,38248,OVUOVMIMOCJILI-KFZANIOBSA-N,InChIKey,1D,N,Y
+2753686,38248,[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1,SMILES,1D,N,Y
+2753685,38248,""InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1"",InChI,1D,N,Y
+2751303,17333,""InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1"",InChI,1D,N,Y
+2751304,17342,""InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2751305,17342,N[C@H]1CCCCNC1=O,SMILES,1D,N,Y
+2751306,17342,BOWUOGIPSRVRSJ-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2751308,17344,OC(=O)\C=C/C=C(C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751309,17344,""InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-"",InChI,1D,N,Y
+2751307,17344,SLUDRBHRUDRZJZ-IWQZZHSRSA-N,InChIKey,1D,N,Y
+2751312,17345,""InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2751310,17345,RQFCJASXJCIDSX-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2751311,17345,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751314,17364,N[C@H](CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2751313,17364,""InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1"",InChI,1D,N,Y
+2751315,17364,CKLJMWTZIZZHCS-UWTATZPHSA-N,InChIKey,1D,N,Y
+2751316,17368,""InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)"",InChI,1D,N,Y
+2751318,17368,FDGQSTZJBFJUBT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751317,17368,O=c1[nH]cnc2nc[nH]c12,SMILES,1D,N,Y
+2751321,17380,VCKPUUFAIGNJHC-LURJTMIESA-N,InChIKey,1D,N,Y
+2751319,17380,""InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1"",InChI,1D,N,Y
+2751320,17380,C1(C(C[C@@H](C(=O)O)N)=O)=CC=CC(=C1N)O,SMILES,1D,N,Y
+2751324,17399,ZAQJHHRNXZUBTE-WVZVXSGGSA-N,InChIKey,1D,N,Y
+2751322,17399,OC[C@H](O)[C@@H](O)C(=O)CO,SMILES,1D,N,Y
+2751323,17399,""InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1"",InChI,1D,N,Y
+2751328,17439,[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O,SMILES,1D,N,Y
+2751329,17448,NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1,SMILES,1D,N,Y
+2751331,17448,CKRUWFDORAQSRC-QYOOZWMWSA-N,InChIKey,1D,N,Y
+2751330,17448,""InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24+,25-,26-/m0/s1"",InChI,1D,N,Y
+2751332,17457,NGISIFNAHMKVQR-SSRYJDFZSA-N,InChIKey,1D,N,Y
+2751334,17457,[H]C(=O)\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2751333,17457,""InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+"",InChI,1D,N,Y
+2751337,17458,""InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3"",InChI,1D,N,Y
+2751336,17458,CNCCc1ccc(O)cc1,SMILES,1D,N,Y
+2751335,17458,AXVZFRBSCNEKPQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751340,17460,FCCDDURTIIUXBY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751339,17460,""InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)"",InChI,1D,N,Y
+2751338,17460,NC(=O)CCCCC1CCSS1,SMILES,1D,N,Y
+2751341,17465,[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21,SMILES,1D,N,Y
+2751342,17465,""InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1"",InChI,1D,N,Y
+2751343,17465,KSSHIKBOZWMDTR-KXBFYZLASA-N,InChIKey,1D,N,Y
+2751344,17466,""InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1"",InChI,1D,N,Y
+2751346,17466,DNBSDUDYNPJVCN-MVUGPJFESA-K,InChIKey,1D,N,Y
+2751345,17466,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751347,17501,""InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3"",InChI,1D,N,Y
+2751348,17501,[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1,SMILES,1D,N,Y
+2751349,17501,KQPXJFAYGYIGRU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751351,17514,[C-]#N,SMILES,1D,N,Y
+2751350,17514,XFXPMWWXUTWYJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751352,17514,InChI=1S/CN/c1-2/q-1,InChI,1D,N,Y
+2751353,17517,OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2751354,17527,RATQVALKDAUZBW-XPMKZLBQSA-N,InChIKey,1D,N,Y
+2751356,17527,""InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1"",InChI,1D,N,Y
+2751355,17527,O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2751357,17532,ATRCOGLZUCICIV-VIFPVBQESA-N,InChIKey,1D,N,Y
+2751358,17532,""InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1"",InChI,1D,N,Y
+2751359,17532,CN1CCC[C@H]1c1ccc(O)nc1,SMILES,1D,N,Y
+2751362,17539,JBYXPOFIGCOSSB-GOJKSUSPSA-M,InChIKey,1D,N,Y
+2752068,28578,""InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2752069,28578,ITRSBJZNLOYNNR-RMNRSTNRSA-N,InChIKey,1D,N,Y
+2752070,28578,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O,SMILES,1D,N,Y
+2752073,28579,O=C1CCCCCN1,SMILES,1D,N,Y
+2752071,28579,JBKVHLHDHHXQEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752072,28579,""InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)"",InChI,1D,N,Y
+2752074,28591,COc1ccccc1O,SMILES,1D,N,Y
+2752075,28591,""InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3"",InChI,1D,N,Y
+2752076,28591,LHGVFZTZFXWLCP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752079,28600,""InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3"",InChI,1D,N,Y
+2752078,28600,[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2752077,28600,CRDAMVZIKSXKFV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752081,28611,COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O,SMILES,1D,N,Y
+2752080,28611,FVEMXQCEJGGXJB-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2752082,28611,""InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1"",InChI,1D,N,Y
+2752084,28623,""InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1"",InChI,1D,N,Y
+2752085,28623,SGNBVLSWZMBQTH-PODYLUTMSA-N,InChIKey,1D,N,Y
+2752083,28623,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C,SMILES,1D,N,Y
+2752087,28647,COc1cc(cc(O)c1O)C(O)=O,SMILES,1D,N,Y
+2752086,28647,""InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)"",InChI,1D,N,Y
+2752088,28647,KWCCUYSXAYTNKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752090,28659,InChI=1S/P,InChI,1D,N,Y
+2752089,28659,[P],SMILES,1D,N,Y
+2752091,28659,OAICVXFJPJFONN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752092,28683,YGPSJZOEDVAXAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752094,28683,""InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)"",InChI,1D,N,Y
+2752093,28683,NC(CC(=O)c1ccccc1N)C(O)=O,SMILES,1D,N,Y
+2752097,28684,CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2752096,28684,""InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2752095,28684,UEKGDRAHBCQADD-HDRQGHTBSA-N,InChIKey,1D,N,Y
+2752098,28688,[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1,SMILES,1D,N,Y
+2752099,28688,""InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1"",InChI,1D,N,Y
+2752100,28688,AEFMTBQZWMUASH-IILZZRPCSA-N,InChIKey,1D,N,Y
+2752102,28695,""InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1"",InChI,1D,N,Y
+2752101,28695,NCMJSVDTRDLWJE-YRMXFSIDSA-N,InChIKey,1D,N,Y
+2752903,32951,OCCN1CCN(CC1)CC(O)CS(O)(=O)=O,SMILES,1D,N,Y
+2752901,32951,GIZQLVPDAOBAFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752902,32951,""InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)"",InChI,1D,N,Y
+2752905,32978,O[C@H](Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2752904,32978,VOXXWSYKYCBWHO-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2752906,32978,""InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1"",InChI,1D,N,Y
+2752909,32980,""InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)"",InChI,1D,N,Y
+2752908,32980,OC(=O)CCc1ccc(O)cc1,SMILES,1D,N,Y
+2752907,32980,NMHMNPHRMNGLLB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752912,33012,NMMOYDKOFASOBV-ORWLQXDRSA-N,InChIKey,1D,N,Y
+2752910,33012,O\N=C(\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2752911,33012,""InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1"",InChI,1D,N,Y
+2752913,33029,LRYJBICFSWTMQV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752914,33029,InChI=1S/4CO.Cr/c4*1-2;/q;;;;-4,InChI,1D,N,Y
+2752915,33029,[O]#C[Cr-4](C#[O])(C#[O])C#[O],SMILES,1D,N,Y
+2752917,33032,OYZBDLQHDRJCIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752916,33032,[O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O],SMILES,1D,N,Y
+2752918,33032,InChI=1S/5CO.Cr/c5*1-2;/q;;;;;-2,InChI,1D,N,Y
+2752921,33040,InChI=1S/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5,InChI,1D,N,Y
+2752920,33040,F[Cr--](F)(F)(F)(F)=O,SMILES,1D,N,Y
+2752919,33040,RHFNYHRGSFPVLN-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2753687,38257,""InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1"",InChI,1D,N,Y
+2753689,38257,NSFSLUUZQIAOOX-QEWKCGBTSA-N,InChIKey,1D,N,Y
+2753688,38257,CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C,SMILES,1D,N,Y
+2753692,38267,[H]OB([H])O[H],SMILES,1D,N,Y
+2753690,38267,ZADPBFCGQRWHPN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753691,38267,InChI=1S/BH3O2/c2-1-3/h1-3H,InChI,1D,N,Y
+2753693,38269,OB(O)[*],SMILES,1D,N,Y
+2753694,38270,OB([*])[*],SMILES,1D,N,Y
+2753696,38274,CBPZGCKCIVDQIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753695,38274,[H]OB([H])B([H])O[H],SMILES,1D,N,Y
+2753697,38274,InChI=1S/B2H4O2/c3-1-2-4/h1-4H,InChI,1D,N,Y
+2753698,38277,""InChI=1S/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H"",InChI,1D,N,Y
+2753700,38277,YCZYDIYGILYLBO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753699,38277,[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[B]933([H])[B]%1045([H])[B]6123[H],SMILES,1D,N,Y
+2753701,38293,[H][B]123[B]45([H])[C]67([H])[C]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H],SMILES,1D,N,Y
+2753703,38293,HBKGEAOSLKEWSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753702,38293,""InChI=1S/C2H11B9/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H"",InChI,1D,N,Y
+2753705,38350,[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H],SMILES,1D,N,Y
+2753704,38350,XVJDFUQURIHDSJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753706,38350,""InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)"",InChI,1D,N,Y
+2753708,38357,""InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-"",InChI,1D,N,Y
+2753709,38357,NIDHFQDUBOVBKZ-IHWYPQMZSA-N,InChIKey,1D,N,Y
+2753707,38357,C\C=C/CCC(O)=O,SMILES,1D,N,Y
+2753711,38359,WSWCOQWTEOXDQX-LDIADDGTSA-N,InChIKey,1D,N,Y
+2753712,38359,""InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4-"",InChI,1D,N,Y
+2753710,38359,C\C=C/C=C\C(O)=O,SMILES,1D,N,Y
+2753713,38390,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1"",InChI,1D,N,Y
+2753714,38390,WTMLOMJSCCOUNI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753715,38390,[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC,SMILES,1D,N,Y
+2753717,38392,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/b5-4-,8-7+,10-9-"",InChI,1D,N,Y
+2753716,38392,STPHBDZEVRWTQO-IEQSJTAGSA-M,InChIKey,1D,N,Y
+2753718,38392,CCC\C=C/C\C=C\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2753719,38397,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2753720,38397,UZUFPBIDKMEQEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753721,38397,""InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)"",InChI,1D,N,Y
+2753724,38406,OMRLTNCLYHKQCK-RKQHYHRCSA-N,InChIKey,1D,N,Y
+2753723,38406,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2753722,38406,""InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1"",InChI,1D,N,Y
+2753726,38428,[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O,SMILES,1D,N,Y
+2753725,38428,ICMVYBXQDUXEEE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753727,38428,""InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2753729,38435,""InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3-"",InChI,1D,N,Y
+2753728,38435,OC(=O)\C=C/C(Cl)=C/C(O)=O,SMILES,1D,N,Y
+2753730,38435,ICMVYBXQDUXEEE-LOKDLIDFSA-N,InChIKey,1D,N,Y
+2753733,38450,Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C,SMILES,1D,N,Y
+2753732,38450,""InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)"",InChI,1D,N,Y
+2753731,38450,HPNSNYBUADCFDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753734,38452,QYPNKSZPJQQLRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753736,38452,CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C,SMILES,1D,N,Y
+2753735,38452,""InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)"",InChI,1D,N,Y
+2753738,38463,""InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-"",InChI,1D,N,Y
+2753737,38463,GMAUQNJOSOMMHI-JXAWBTAJSA-N,InChIKey,1D,N,Y
+2753739,38463,CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC,SMILES,1D,N,Y
+2753742,38469,""InChI=1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3"",InChI,1D,N,Y
+2753740,38469,WDQAHRJGGIAFLZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753741,38469,CSC(C)C(C)=NO,SMILES,1D,N,Y
+2753744,38472,CC#N,SMILES,1D,N,Y
+2753745,38472,InChI=1S/C2H3N/c1-2-3/h1H3,InChI,1D,N,Y
+2753743,38472,WEVYAHXRMPXWCK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753746,38476,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,SMILES,1D,N,Y
+2753748,38476,JLQUFIHWVLZVTJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753747,38476,""InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3"",InChI,1D,N,Y
+2753750,38491,RMFNNCGOSPBBAD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753751,38491,CNC(=O)Oc1cccc(c1)N=CN(C)C,SMILES,1D,N,Y
+2751360,17539,CCCCCC\C=C\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2751361,17539,""InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9-"",InChI,1D,N,Y
+2751365,17550,""InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1"",InChI,1D,N,Y
+2751364,17550,CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2751363,17550,ITVFJXYJMFKBES-RXKPRGQLSA-N,InChIKey,1D,N,Y
+2751366,17552,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751368,17552,""InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2751367,17552,QGWNDRXFNXRZMB-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2751371,17590,TVMXDCGIABBOFY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751369,17590,""InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3"",InChI,1D,N,Y
+2751370,17590,CCCCCCCC,SMILES,1D,N,Y
+2751374,17596,""InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2751373,17596,UGQMRVRMYYASKQ-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2751372,17596,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12,SMILES,1D,N,Y
+2751377,17630,""InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1"",InChI,1D,N,Y
+2751376,17630,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751375,17630,SBUJHOSQTJFQJX-NOAMYHISSA-N,InChIKey,1D,N,Y
+2751379,17645,UZTFMUBKZQVKLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751380,17645,CC(=O)NCCCC(O)=O,SMILES,1D,N,Y
+2751378,17645,""InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2751381,17660,HYVABZIGRDEKCD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751382,17660,""InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2751383,17660,CC(C)=CCNc1ncnc2[nH]cnc12,SMILES,1D,N,Y
+2751384,17679,[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O,SMILES,1D,N,Y
+2751385,17687,""InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1"",InChI,1D,N,Y
+2751387,17687,C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2751386,17687,RFDAIACWWDREDC-FRVQLJSFSA-N,InChIKey,1D,N,Y
+2751388,17696,O=c1[nH]c(=O)[nH]c(=O)[nH]1,SMILES,1D,N,Y
+2751390,17696,""InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)"",InChI,1D,N,Y
+2751389,17696,ZFSLODLOARCGLH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751391,17708,PUCYIVFXTPWJDD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751393,17708,""InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1"",InChI,1D,N,Y
+2751392,17708,OC1C=CC=CC1(O)C([O-])=O,SMILES,1D,N,Y
+2751395,17712,O=c1[nH]c2[nH]cnc2c(=O)[nH]1,SMILES,1D,N,Y
+2751394,17712,LRFVTYWOQMYALW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751396,17712,""InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)"",InChI,1D,N,Y
+2751397,17720,""InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1"",InChI,1D,N,Y
+2751399,17720,XOHUEYCVLUUEJJ-UWTATZPHSA-N,InChIKey,1D,N,Y
+2751398,17720,OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O,SMILES,1D,N,Y
+2751400,17728,YDBYJHTYSHBBAU-YFKPBYRVSA-O,InChIKey,1D,N,Y
+2751402,17728,""InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1"",InChI,1D,N,Y
+2751401,17728,C[S+](C)CC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2751405,17764,C[C@](O)(CO)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2751404,17764,""InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1"",InChI,1D,N,Y
+2751403,17764,XMWHRVNVKDKBRG-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2751407,17770,""InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2751408,17770,LPUCQUKLBVSNAF-UJXPUUNTSA-N,InChIKey,1D,N,Y
+2751406,17770,OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751409,17773,QXKAIJAYHKCRRA-BXXZVTAOSA-M,InChIKey,1D,N,Y
+2751411,17773,""InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1"",InChI,1D,N,Y
+2751410,17773,OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2751413,17786,WXNXCEHXYPACJF-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2751414,17786,""InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1"",InChI,1D,N,Y
+2751412,17786,[C@@H](CC(C)C)(NC(=O)C)C(O)=O,SMILES,1D,N,Y
+2751415,17795,""InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+"",InChI,1D,N,Y
+2751416,17795,BZCOSCNPHJNQBP-OWOJBTEDSA-L,InChIKey,1D,N,Y
+2751417,17795,O\C(C([O-])=O)=C(\O)C([O-])=O,SMILES,1D,N,Y
+2751418,17802,PTJWIQPHWPFNBW-GBNDHIKLSA-N,InChIKey,1D,N,Y
+2752103,28695,[H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2752105,28700,N[C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2752104,28700,""InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2752106,28700,BJRMBXPQAMDCMG-CMJQBAFXSA-N,InChIKey,1D,N,Y
+2752109,28718,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1"",InChI,1D,N,Y
+2752107,28718,C([C@H]([C@@H](O)C)N)(=O)O,SMILES,1D,N,Y
+2752108,28718,AYFVYJQAPQTCCC-HRFVKAFMSA-N,InChIKey,1D,N,Y
+2752111,28724,CCCCCCCCC(O)C(O)CCCCCCCC(O)=O,SMILES,1D,N,Y
+2752110,28724,""InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)"",InChI,1D,N,Y
+2752112,28724,VACHUYIREGFMSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752114,28728,CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2752113,28728,XNRNNGPBEPRNAR-JQBLCGNGSA-N,InChIKey,1D,N,Y
+2752115,28728,""InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1"",InChI,1D,N,Y
+2752118,28738,UFFBMTHBGFGIHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752116,28738,Cc1cccc(C)c1N,SMILES,1D,N,Y
+2752117,28738,""InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3"",InChI,1D,N,Y
+2752120,28751,LFEUICHQZGNOHD-RECXWPGBSA-N,InChIKey,1D,N,Y
+2752119,28751,""InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1"",InChI,1D,N,Y
+2752121,28751,COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O,SMILES,1D,N,Y
+2752123,28755,""InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H"",InChI,1D,N,Y
+2752122,28755,LINPIYWFGCPVIE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752124,28755,Oc1c(Cl)cc(Cl)cc1Cl,SMILES,1D,N,Y
+2752128,28764,IFCVBEAOTXDWNE-TXICZTDVSA-N,InChIKey,1D,N,Y
+2752130,28764,""InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2752129,28764,OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2752131,28785,""InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m1/s1"",InChI,1D,N,Y
+2752132,28785,NC(=O)N[C@H](O)C(O)=O,SMILES,1D,N,Y
+2752133,28785,NWZYYCVIOKVTII-PVQJCKRUSA-N,InChIKey,1D,N,Y
+2752136,28786,""InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2752135,28786,FIKAKWIAUPDISJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752134,28786,[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1,SMILES,1D,N,Y
+2752139,28790,""InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2"",InChI,1D,N,Y
+2752138,28790,QZAYGJVTTNCVMB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752137,28790,C1=CC(=CC=2C(=CNC12)CCN)O,SMILES,1D,N,Y
+2752141,28799,XFALURCRIGINGT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752140,28799,""InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)"",InChI,1D,N,Y
+2752142,28799,Oc1ccc2nccc(O)c2c1,SMILES,1D,N,Y
+2752145,28813,LZFOPEXOUVTGJS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752143,28813,""InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3"",InChI,1D,N,Y
+2752144,28813,COc1cc(C=CCO)cc(OC)c1O,SMILES,1D,N,Y
+2752146,28816,""InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1"",InChI,1D,N,Y
+2752148,28816,ASJSAQIRZKANQN-CRCLSJGQSA-N,InChIKey,1D,N,Y
+2752147,28816,OC[C@@H](O)[C@@H](O)CC=O,SMILES,1D,N,Y
+2752151,28820,""InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H"",InChI,1D,N,Y
+2752149,28820,DZKIUEHLEXLYKM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752150,28820,Oc1cc2ccccc2c2ccccc12,SMILES,1D,N,Y
+2752153,28824,""InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1"",InChI,1D,N,Y
+2752152,28824,HCXVJBMSMIARIN-PHZDYDNGSA-N,InChIKey,1D,N,Y
+2752154,28824,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C,SMILES,1D,N,Y
+2752156,28834,KXGVEGMKQFWNSR-LLQZFEROSA-N,InChIKey,1D,N,Y
+2752155,28834,[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2,SMILES,1D,N,Y
+2752157,28834,""InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2752160,28852,""InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1"",InChI,1D,N,Y
+2752158,28852,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O,SMILES,1D,N,Y
+2752159,28852,DZUXGQBLFALXCR-CDIPTNKSSA-N,InChIKey,1D,N,Y
+2752161,28863,O1C2=C(C(C(C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)*,SMILES,1D,N,Y
+2752163,28867,CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C,SMILES,1D,N,Y
+2752162,28867,UFAHZIUFPNSHSL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752924,33059,[O-]C(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2752922,33059,""InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3"",InChI,1D,N,Y
+2752923,33059,QMKYBPDZANOJGF-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2752926,33083,GVEPBJHOBDJJJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752925,33083,InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H,InChI,1D,N,Y
+2752927,33083,c1ccc-2c(c1)-c1cccc3cccc-2c13,SMILES,1D,N,Y
+2752929,33109,InChI=1S/As2H2/c1-2/h1-2H,InChI,1D,N,Y
+2752928,33109,RDUYICIYUADWAP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752930,33109,[H]\[As]=[As]/[H],SMILES,1D,N,Y
+2752933,33111,PXZAWHSJYIECNQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752932,33111,C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1,SMILES,1D,N,Y
+2752931,33111,""InChI=1S/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2"",InChI,1D,N,Y
+2752934,33130,WNROFYMDJYEPJX-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2752936,33130,[H]O[Al](O[H])O[H],SMILES,1D,N,Y
+2752935,33130,InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3,InChI,1D,N,Y
+2752937,33131,InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H,InChI,1D,N,Y
+2752938,33131,[AsH]1C=CC=C1,SMILES,1D,N,Y
+2752939,33131,NXHAKHHKDBVHPV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752940,33138,C1CNNC1,SMILES,1D,N,Y
+2752941,33138,USPWKWBDZOARPV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752942,33138,""InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2"",InChI,1D,N,Y
+2752943,33140,WTKZEGDFNFYCGP-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2752944,33140,""InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1"",InChI,1D,N,Y
+2752945,33140,c1c[nH][nH+]c1,SMILES,1D,N,Y
+2752947,33141,SOCTUWSJJQCPFX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752948,33141,[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O,SMILES,1D,N,Y
+2752946,33141,InChI=1S/2Cr.7O/q;;;;;;;2*-1,InChI,1D,N,Y
+2752949,33147,c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1,SMILES,1D,N,Y
+2752950,33147,InChI=1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H,InChI,1D,N,Y
+2752951,33147,JQQSUOJIMKJQHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752952,33148,InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H,InChI,1D,N,Y
+2752953,33148,c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1,SMILES,1D,N,Y
+2752954,33148,SLIUAWYAILUBJU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752956,33151,InChI=1S/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H,InChI,1D,N,Y
+2752955,33151,c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1,SMILES,1D,N,Y
+2752957,33151,PKIFBGYEEVFWTJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752960,33154,c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31,SMILES,1D,N,Y
+2752959,33154,InChI=1S/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H,InChI,1D,N,Y
+2752958,33154,PGXOVVAJURGPLL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752962,33155,InChI=1S/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/h1-18H,InChI,1D,N,Y
+2752963,33155,c1ccc2cc3cc4c(ccc5cc6cc7ccccc7cc6cc45)cc3cc2c1,SMILES,1D,N,Y
+2752961,33155,ACJRMEVDTSKFDP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752966,33167,InChI=1S/HI.Na/h1H;/q;+1/p-1,InChI,1D,N,Y
+2752965,33167,FVAUCKIRQBBSSJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752964,33167,[Na+].[I-],SMILES,1D,N,Y
+2752967,33172,NOAKQZUXUXSOTC-QYONKELQSA-N,InChIKey,1D,N,Y
+2752969,33172,""InChI=1S/C48H32/c1-2-18-34-33(17-1)35-19-3-4-21-37(35)39-23-7-8-25-41(39)43-27-11-12-29-45(43)47-31-15-16-32-48(47)46-30-14-13-28-44(46)42-26-10-9-24-40(42)38-22-6-5-20-36(34)38/h1-32H/b35-33-,36-34-,39-37-,40-38-,43-41-,44-42-,47-45-,48-46-"",InChI,1D,N,Y
+2752968,33172,c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21,SMILES,1D,N,Y
+2752970,33173,InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1,InChI,1D,N,Y
+2752972,33173,c1ccc2[n-]cnc2c1,SMILES,1D,N,Y
+2752971,33173,KLTWGRFNJPLFDA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752974,33174,XVYWAXYEHHUKQW-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2752973,33174,F[Mg--](F)(F)F,SMILES,1D,N,Y
+2752975,33174,InChI=1S/4FH.Mg/h4*1H;/q;;;;+2/p-4,InChI,1D,N,Y
+2753749,38491,""InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)"",InChI,1D,N,Y
+2753753,38495,InChI=1S/Al.P/q+3;-3,InChI,1D,N,Y
+2753752,38495,[Al+3].[P-3],SMILES,1D,N,Y
+2753754,38495,PGCGUUGEUBFBPP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753757,38537,""InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)"",InChI,1D,N,Y
+2753756,38537,VOEYXMAFNDNNED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753755,38537,CNC(=O)Oc1cccc(C)c1,SMILES,1D,N,Y
+2753759,38562,""InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+"",InChI,1D,N,Y
+2753760,38562,FJLGEFLZQAZZCD-VAWYXSNFSA-N,InChIKey,1D,N,Y
+2753758,38562,CC(C)n1c(\C=C\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12,SMILES,1D,N,Y
+2753764,38580,""InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)"",InChI,1D,N,Y
+2753763,38580,O=c1[nH]c2ncccc2o1,SMILES,1D,N,Y
+2753762,38580,OVLXOTUWFLHWQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753765,38586,InChI=1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H,InChI,1D,N,Y
+2753767,38586,c1ccc2nnncc2c1,SMILES,1D,N,Y
+2753766,38586,OWQPOVKKUWUEKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753770,38598,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,SMILES,1D,N,Y
+2753769,38598,""InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3"",InChI,1D,N,Y
+2753768,38598,FSAVDKDHPDSCTO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753772,38649,CCC(C)(C)C(O)=O,SMILES,1D,N,Y
+2753773,38649,VUAXHMVRKOTJKP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753771,38649,""InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)"",InChI,1D,N,Y
+2753775,38715,[O-]C(=O)CC([S-])C([O-])=O,SMILES,1D,N,Y
+2753774,38715,NJRXVEJTAYWCQJ-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2753776,38715,""InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3"",InChI,1D,N,Y
+2753779,38723,COc1n[nH]c(=O)s1,SMILES,1D,N,Y
+2753777,38723,LRENRSMVTOWJKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753778,38723,""InChI=1S/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)"",InChI,1D,N,Y
+2753781,38740,NNQSGBRGJHSRFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753782,38740,C1Oc2ccccc2CC1c1ccccc1,SMILES,1D,N,Y
+2753780,38740,""InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2"",InChI,1D,N,Y
+2753784,38750,SAXHIDRUJXPDOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753783,38750,""InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3"",InChI,1D,N,Y
+2753785,38750,CCOC(=O)C(O)c1ccccc1,SMILES,1D,N,Y
+2753788,38803,WTWWXOGTJWMJHI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753787,38803,FC(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,SMILES,1D,N,Y
+2753786,38803,""InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26"",InChI,1D,N,Y
+2753789,38826,""InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26"",InChI,1D,N,Y
+2753790,38826,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2753791,38826,YVBBRRALBYAZBM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753794,38829,CCSCS,SMILES,1D,N,Y
+2753793,38829,""InChI=1S/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3"",InChI,1D,N,Y
+2753792,38829,VRQFYSHDLYCPRC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753797,38850,JAJLKEVKNDUJBG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753796,38850,""InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24"",InChI,1D,N,Y
+2753795,38850,FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2753798,38854,""InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33"",InChI,1D,N,Y
+2753800,38854,RVZRBWKZFJCCIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753799,38854,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2753802,38862,CSc1ccc(O)cc1,SMILES,1D,N,Y
+2753801,38862,QASBCTGZKABPKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753803,38862,""InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3"",InChI,1D,N,Y
+2753806,38866,FC(F)=C(F)F,SMILES,1D,N,Y
+2753804,38866,InChI=1S/C2F4/c3-1(4)2(5)6,InChI,1D,N,Y
+2753805,38866,BFKJFAAPBSQJPD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753808,38872,""InChI=1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26"",InChI,1D,N,Y
+2753809,38872,GFQXWORJCNTDPU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753807,38872,FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,SMILES,1D,N,Y
+2753810,38873,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,SMILES,1D,N,Y
+2753811,38873,""InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3"",InChI,1D,N,Y
+2753812,38873,FITIWKDOCAUBQD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753814,38884,CZZYITDELCSZES-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753813,38884,C(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2753815,38884,""InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2"",InChI,1D,N,Y
+2753818,38892,[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2,SMILES,1D,N,Y
+2753816,38892,LVSJLTMNAQBTPE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753817,38892,""InChI=1S/B4H4O9.2Na/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;/h5-8H;;/q-2;2*+1"",InChI,1D,N,Y
+2753819,38902,ODGCEQLVLXJUCC-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2753821,38902,[H+].F[B-](F)(F)F,SMILES,1D,N,Y
+2753820,38902,""InChI=1S/BF4/c2-1(3,4)5/q-1/p+1"",InChI,1D,N,Y
+2753823,38933,IYGAMTQMILRCCI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753822,38933,""InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2"",InChI,1D,N,Y
+2753824,38933,NCCCS,SMILES,1D,N,Y
+2751419,17802,""InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1"",InChI,1D,N,Y
+2751420,17802,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2751421,17813,[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2751423,17813,LFQXEZVYNCBVDO-PBJLWWPKSA-N,InChIKey,1D,N,Y
+2751422,17813,""InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1"",InChI,1D,N,Y
+2751425,17836,ALYNCZNDIQEVRV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751426,17836,""InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1"",InChI,1D,N,Y
+2751424,17836,Nc1ccc(cc1)C([O-])=O,SMILES,1D,N,Y
+2751429,17845,""InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1"",InChI,1D,N,Y
+2751427,17845,NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O,SMILES,1D,N,Y
+2751428,17845,MMPAYJAQJWVMJV-URDJKYRMSA-N,InChIKey,1D,N,Y
+2751430,17852,OC(=O)CCC(O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2751431,17852,""InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2751432,17852,XKJVEVRQMLKSMO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751435,17871,[H]C(=O)CCO,SMILES,1D,N,Y
+2751433,17871,""InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2"",InChI,1D,N,Y
+2751434,17871,AKXKFZDCRYJKTF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751437,17878,ODZTXUXIYGJLMC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751438,17878,""InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2"",InChI,1D,N,Y
+2751436,17878,OC1CCCCC1=O,SMILES,1D,N,Y
+2751440,17885,""InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1"",InChI,1D,N,Y
+2751439,17885,HHPOUCCVONEPRK-JANFQQFMSA-N,InChIKey,1D,N,Y
+2751441,17885,Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2751442,17893,O[C@H]([*])C(O)=O,SMILES,1D,N,Y
+2751444,17895,N[C@@H](Cc1ccc(O)cc1)C(O)=O,SMILES,1D,N,Y
+2751445,17895,OUYCCCASQSFEME-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2751443,17895,""InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"",InChI,1D,N,Y
+2751447,17927,CC(=O)NCCCNCCCCN,SMILES,1D,N,Y
+2751448,17927,MQTAVJHICJWXBR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751446,17927,""InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2751449,17928,""InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-"",InChI,1D,N,Y
+2751450,17928,N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751451,17928,AYESCHMRXGYEFV-CDRYSYESSA-N,InChIKey,1D,N,Y
+2751452,17937,VASLEPDZAKCNJX-KLVWXMOXSA-N,InChIKey,1D,N,Y
+2751453,17937,""InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1"",InChI,1D,N,Y
+2751454,17937,[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O,SMILES,1D,N,Y
+2751455,17967,JOYRKODLDBILNP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751457,17967,""InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)"",InChI,1D,N,Y
+2751456,17967,CCOC(N)=O,SMILES,1D,N,Y
+2751458,17975,""InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1"",InChI,1D,N,Y
+2751459,17975,[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1,SMILES,1D,N,Y
+2752164,28867,""InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3"",InChI,1D,N,Y
+2752167,28879,""InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1"",InChI,1D,N,Y
+2752165,28879,[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O,SMILES,1D,N,Y
+2752166,28879,BJOZNDRNJJZHPZ-LUWBGTNYSA-N,InChIKey,1D,N,Y
+2752170,28902,CKRZKMFTZCFYGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752169,28902,ONc1ccccc1,SMILES,1D,N,Y
+2752168,28902,""InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H"",InChI,1D,N,Y
+2752173,28908,C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O,SMILES,1D,N,Y
+2752172,28908,""InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1"",InChI,1D,N,Y
+2752171,28908,PERZMHJGZKHNGU-JGYWJTCASA-N,InChIKey,1D,N,Y
+2752174,28914,[H][C@@](O)(COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2752177,28918,""InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1"",InChI,1D,N,Y
+2752176,28918,CNC[C@H](O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2752175,28918,UCTWMZQNUQWSLP-VIFPVBQESA-N,InChIKey,1D,N,Y
+2752180,28920,""InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1"",InChI,1D,N,Y
+2752178,28920,ICMUIFDBEVJCQA-GFBFODDVSA-N,InChIKey,1D,N,Y
+2752179,28920,C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES,1D,N,Y
+2752979,33189,NYVGCXQGEYONIC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752980,33189,NN=C(C#N)C#N,SMILES,1D,N,Y
+2752978,33189,InChI=1S/C3H2N4/c4-1-3(2-5)7-6/h6H2,InChI,1D,N,Y
+2752983,33191,NNFCIKHAZHQZJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752982,33191,InChI=1S/CN.K/c1-2;/q-1;+1,InChI,1D,N,Y
+2752981,33191,[C-]#N.[K+],SMILES,1D,N,Y
+2752984,33193,c1nnn[nH]1,SMILES,1D,N,Y
+2752986,33193,""InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)"",InChI,1D,N,Y
+2752985,33193,KJUGUADJHNHALS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752988,33225,C1Cc2ccccc2CO1,SMILES,1D,N,Y
+2752989,33225,HEBMCVBCEDMUOF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752987,33225,""InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2"",InChI,1D,N,Y
+2752990,33227,OC\C=C\c1ccccc1,SMILES,1D,N,Y
+2752991,33227,""InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+"",InChI,1D,N,Y
+2752992,33227,OOCCDEMITAIZTP-QPJJXVBHSA-N,InChIKey,1D,N,Y
+2752994,33237,[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C,SMILES,1D,N,Y
+2752995,33237,""InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1"",InChI,1D,N,Y
+2752993,33237,DIPPFEXMRDPFBK-JPWDPSJFSA-N,InChIKey,1D,N,Y
+2752997,33251,[H],SMILES,1D,N,Y
+2752998,33251,YZCKVEUIGOORGS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752996,33251,InChI=1S/H,InChI,1D,N,Y
+2753001,33275,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1,SMILES,1D,N,Y
+2752999,33275,""InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1"",InChI,1D,N,Y
+2753000,33275,FGYKUFVNYVMTAM-WAZJVIJMSA-N,InChIKey,1D,N,Y
+2753003,33322,[Rb],SMILES,1D,N,Y
+2753004,33322,IGLNJRXAVVLDKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753827,38939,""InChI=1S/2C2H4O2S.Na.Sb/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;/q;;+1;+3/p-4"",InChI,1D,N,Y
+2753825,38939,CKNQDJJWKSXPRU-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2753826,38939,[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1,SMILES,1D,N,Y
+2753828,38965,O=c1ncn([nH]1)-c1ccccc1,SMILES,1D,N,Y
+2753829,38965,QCDMYEHBRNFUQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753830,38965,""InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)"",InChI,1D,N,Y
+2753832,38966,QCDMYEHBRNFUQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753833,38966,Oc1ncn(n1)-c1ccccc1,SMILES,1D,N,Y
+2753831,38966,""InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)"",InChI,1D,N,Y
+2753834,38971,[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21,SMILES,1D,N,Y
+2753835,38971,HOYXPMHLHJOGHD-ZDNVTZCJSA-N,InChIKey,1D,N,Y
+2753836,38971,""InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22-"",InChI,1D,N,Y
+2753838,38982,InChI=1S/BH/h1H/q+2,InChI,1D,N,Y
+2753837,38982,UGANZYKSUJZNHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753839,38982,[B++][H],SMILES,1D,N,Y
+2753841,38991,InChI=1S/C10H7B/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI,1D,N,Y
+2753842,38991,KCPHBTFDXKUVCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753840,38991,[B]c1cccc2ccccc12,SMILES,1D,N,Y
+2753845,38996,DCXJVTJCKCFBDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753843,38996,""InChI=1S/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)"",InChI,1D,N,Y
+2753844,38996,CNC(=O)C(C)SCCO,SMILES,1D,N,Y
+2753846,38998,BEZDDPMMPIDMGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753848,38998,Cc1cc(C)c(C)c(C)c1C,SMILES,1D,N,Y
+2753847,38998,""InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3"",InChI,1D,N,Y
+2753849,39002,FC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C1(F)C(F)(F)C(F)(C2(F)F)C3(F)F,SMILES,1D,N,Y
+2753850,39002,""InChI=1S/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24"",InChI,1D,N,Y
+2753851,39002,FRZFEPXEUZSBLA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753853,39004,""InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3"",InChI,1D,N,Y
+2753852,39004,CC12CC3CC(CC(C3)C1)C2,SMILES,1D,N,Y
+2753854,39004,UZUCFTVAWGRMTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753855,39014,""InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1"",InChI,1D,N,Y
+2753857,39014,ZJMWRROPUADPEA-VIFPVBQESA-N,InChIKey,1D,N,Y
+2753856,39014,CC[C@H](C)c1ccccc1,SMILES,1D,N,Y
+2753858,39058,RRLLGPZPXVCYCO-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2753859,39058,""InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/q-1/p-3"",InChI,1D,N,Y
+2753860,39058,[O-]C(=O)C[N-](CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2753863,39066,""InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)"",InChI,1D,N,Y
+2753861,39066,[H][N+](CCO)(CCO)CC([O-])=O,SMILES,1D,N,Y
+2753862,39066,FSVCELGFZIQNCK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753865,39081,Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN,SMILES,1D,N,Y
+2753864,39081,""InChI=1S/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/b14-9-"",InChI,1D,N,Y
+2753866,39081,ZJVJBYFEMNIAJZ-ZROIWOOFSA-N,InChIKey,1D,N,Y
+2753869,39095,JLYXXMFPNIAWKQ-GPIVLXJGSA-N,InChIKey,1D,N,Y
+2753867,39095,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl,SMILES,1D,N,Y
+2753868,39095,""InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-"",InChI,1D,N,Y
+2753870,39096,""InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2753872,39096,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,SMILES,1D,N,Y
+2753871,39096,JLYXXMFPNIAWKQ-SHFUYGGZSA-N,InChIKey,1D,N,Y
+2753874,39119,CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C,SMILES,1D,N,Y
+2753873,39119,""InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m1/s1"",InChI,1D,N,Y
+2753875,39119,ZCVAOQKBXKSDMS-OIISXLGYSA-N,InChIKey,1D,N,Y
+2753877,39120,""InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m0/s1"",InChI,1D,N,Y
+2753876,39120,CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C,SMILES,1D,N,Y
+2753878,39120,ZCVAOQKBXKSDMS-DRXWIORDSA-N,InChIKey,1D,N,Y
+2753879,39122,""InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1"",InChI,1D,N,Y
+2753881,39122,CC(C)=C[C@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C,SMILES,1D,N,Y
+2753880,39122,ZCVAOQKBXKSDMS-BHYGNILZSA-N,InChIKey,1D,N,Y
+2753882,39153,[H]C(=O)CCCC(O)=O,SMILES,1D,N,Y
+2753884,39153,""InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)"",InChI,1D,N,Y
+2753883,39153,VBKPPDYGFUZOAJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753886,39180,""InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)"",InChI,1D,N,Y
+2753885,39180,IDCPFAYURAQKDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753887,39180,NC(=N)N[N+]([O-])=O,SMILES,1D,N,Y
+2753890,39183,CNC(NCC1CCOC1)=N[N+]([O-])=O,SMILES,1D,N,Y
+2753888,39183,YKBZOVFACRVRJN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753889,39183,""InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)"",InChI,1D,N,Y
+2753891,39186,""InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+"",InChI,1D,N,Y
+2753892,39186,CN1COCN(Cc2cnc(Cl)s2)\C1=N\[N+]([O-])=O,SMILES,1D,N,Y
+2753893,39186,NWWZPOKUUAIXIW-DHZHZOJOSA-N,InChIKey,1D,N,Y
+2753896,39188,""InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3"",InChI,1D,N,Y
+2751460,17975,RANKJVUGLXUXOL-CAFBYHECSA-O,InChIKey,1D,N,Y
+2751461,17985,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O,SMILES,1D,N,Y
+2751463,17985,WHTCPDAXWFLDIH-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2751462,17985,""InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2751466,17997,N#N,SMILES,1D,N,Y
+2751465,17997,InChI=1S/N2/c1-2,InChI,1D,N,Y
+2751464,17997,IJGRMHOSHXDMSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751470,18020,[H]C(=O)CCC[N+](C)(C)C,SMILES,1D,N,Y
+2751472,18020,OITBLCDWXSXNCN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751471,18020,""InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1"",InChI,1D,N,Y
+2751474,18034,""InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+"",InChI,1D,N,Y
+2751475,18034,GACSIVHAIFQKTC-OWOJBTEDSA-L,InChIKey,1D,N,Y
+2751473,18034,[O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O,SMILES,1D,N,Y
+2751476,18063,OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O,SMILES,1D,N,Y
+2751479,18089,OC(=O)CNC(=O)c1ccccc1,SMILES,1D,N,Y
+2751478,18089,""InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)"",InChI,1D,N,Y
+2751477,18089,QIAFMBKCNZACKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751480,18101,OC(=O)Cc1ccc(O)cc1,SMILES,1D,N,Y
+2751481,18101,XQXPVVBIMDBYFF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751482,18101,""InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)"",InChI,1D,N,Y
+2751485,18106,[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12,SMILES,1D,N,Y
+2751483,18106,""InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1"",InChI,1D,N,Y
+2751484,18106,MTAVTRZTGFLKSC-MDXCLUIBSA-N,InChIKey,1D,N,Y
+2751488,18116,MOBMOJGXNHLLIR-GBNDHIKLSA-N,InChIKey,1D,N,Y
+2751486,18116,O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2751487,18116,""InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1"",InChI,1D,N,Y
+2751491,18117,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751489,18117,""InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1"",InChI,1D,N,Y
+2751490,18117,FNEVPPRBJBZTAF-MDSCUQPFSA-N,InChIKey,1D,N,Y
+2751494,18134,[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2751493,18134,""InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1"",InChI,1D,N,Y
+2751492,18134,UQFZKTIHSICSPG-DSHYQQBWSA-N,InChIKey,1D,N,Y
+2751495,18145,GVJHHUAWPYXKBD-IEOSBIPESA-N,InChIKey,1D,N,Y
+2751496,18145,""InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1"",InChI,1D,N,Y
+2751497,18145,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1,SMILES,1D,N,Y
+2751500,18153,InChI=1S/C2H4/c1-2/h1-2H2,InChI,1D,N,Y
+2751498,18153,C=C,SMILES,1D,N,Y
+2751499,18153,VGGSQFUCUMXWEO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751502,18165,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751503,18165,MIFYHUACUWQUKT-GTQWGBSQSA-N,InChIKey,1D,N,Y
+2751501,18165,""InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1"",InChI,1D,N,Y
+2751504,18193,YWLXLRUDGLRYDR-ZHPRIASZSA-N,InChIKey,1D,N,Y
+2751505,18193,[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,SMILES,1D,N,Y
+2751506,18193,""InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1"",InChI,1D,N,Y
+2751507,18204,""InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2751508,18204,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O,SMILES,1D,N,Y
+2751509,18204,VRRHHTISESGZFN-RKFFNLMFSA-N,InChIKey,1D,N,Y
+2751510,18208,JGSARLDLIJGVTE-MBNYWOFBSA-N,InChIKey,1D,N,Y
+2751511,18208,N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O,SMILES,1D,N,Y
+2751512,18208,""InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1"",InChI,1D,N,Y
+2751513,18212,""InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2"",InChI,1D,N,Y
+2751515,18212,MCAHWIHFGHIESP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2751514,18212,[O-][Se]([O-])=O,SMILES,1D,N,Y
+2751517,18220,O=c1c(coc2ccccc12)-c1ccccc1,SMILES,1D,N,Y
+2752184,28967,OC\C=C/Cl,SMILES,1D,N,Y
+2752186,28967,""InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-"",InChI,1D,N,Y
+2752187,28968,""InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)"",InChI,1D,N,Y
+2752188,28968,COP(O)(=O)OCCNC(=N)NP(O)(O)=O,SMILES,1D,N,Y
+2752189,28968,SKVVAASQKFJYKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752191,28973,""InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2752190,28973,QMGVPVSNSZLJIA-FVWCLLPLSA-N,InChIKey,1D,N,Y
+2752192,28973,[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H],SMILES,1D,N,Y
+2752195,28984,XAGFODPZIPBFFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752193,28984,[Al],SMILES,1D,N,Y
+2752194,28984,InChI=1S/Al,InChI,1D,N,Y
+2752196,28995,[O-]C(=O)c1ccc(Cl)cc1Cl,SMILES,1D,N,Y
+2752197,28995,""InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1"",InChI,1D,N,Y
+2752198,28995,ATCRIUVQKHMXSH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752199,29003,C[C@](O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2752201,29003,XFTRTWQBIOMVPK-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2752200,29003,""InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2752203,29016,NC(CCCNC(N)=N)C(O)=O,SMILES,1D,N,Y
+2752202,29016,ODKSFYDXXFIFQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752204,29016,""InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)"",InChI,1D,N,Y
+2752207,29028,OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2752206,29028,DNDNWOWHUWNBCK-JZYAIQKZSA-N,InChIKey,1D,N,Y
+2752205,29028,""InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1"",InChI,1D,N,Y
+2752209,29031,""InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)"",InChI,1D,N,Y
+2752208,29031,[H]OP([H])([H])=O,SMILES,1D,N,Y
+2752210,29031,ACVYVLVWPXVTIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752212,29033,InChI=1S/Fe/q+2,InChI,1D,N,Y
+2752211,29033,[Fe++],SMILES,1D,N,Y
+2752213,29033,CWYNVVGOOAEACU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752214,29037,[Cu+3],SMILES,1D,N,Y
+2752215,29037,InChI=1S/Cu/q+3,InChI,1D,N,Y
+2752216,29037,XYNZKHQSHVOGHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752218,29044,""InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2"",InChI,1D,N,Y
+2752217,29044,KACPVQQHDVBVFC-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752219,29044,[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O,SMILES,1D,N,Y
+2752222,29045,NC(=O)\C=C/C(O)=O,SMILES,1D,N,Y
+2752220,29045,""InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-"",InChI,1D,N,Y
+2752221,29045,FSQQTNAZHBEJLS-UPHRSURJSA-N,InChIKey,1D,N,Y
+2752225,29081,YRCWQPVGYLYSOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752223,29081,""InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3"",InChI,1D,N,Y
+2752224,29081,CNCC(O)c1ccc(O)cc1,SMILES,1D,N,Y
+2752226,29086,""InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/t12-,13-,19-/m0/s1"",InChI,1D,N,Y
+2752228,29086,HRJXKKSJPNWKCP-JMERFSKESA-N,InChIKey,1D,N,Y
+2752227,29086,[H]C(C([H])=C(O)C(O)=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H],SMILES,1D,N,Y
+2752185,28967,HJGHXDNIPAWLLE-UPHRSURJSA-N,InChIKey,1D,N,Y
+2752229,29101,InChI=1S/Na/q+1,InChI,1D,N,Y
+2752231,29101,[Na+],SMILES,1D,N,Y
+2752230,29101,FKNQFGJONOIPTF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752232,29103,NPYPAHLBTDXSSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752233,29103,InChI=1S/K/q+1,InChI,1D,N,Y
+2752234,29103,[K+],SMILES,1D,N,Y
+2752235,29108,BHPQYMZQTOCNFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752236,29108,[Ca++],SMILES,1D,N,Y
+2752237,29108,InChI=1S/Ca/q+2,InChI,1D,N,Y
+2752240,29121,[N-]=O,SMILES,1D,N,Y
+2752239,29121,InChI=1S/NO/c1-2/q-1,InChI,1D,N,Y
+2752238,29121,FZRKAZHKEDOPNN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752243,29125,[O-][As](=O)([O-])[O-],SMILES,1D,N,Y
+2752242,29125,DJHGAFSJWGLOIV-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2752241,29125,""InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3"",InChI,1D,N,Y
+2752245,29126,CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2752246,29126,CQGVNMQHZQJNII-ZJZQAHHTSA-N,InChIKey,1D,N,Y
+2752244,29126,""InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2752248,29132,CC(=O)N=C1C=CC(=O)C=C1,SMILES,1D,N,Y
+2752249,29132,""InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3"",InChI,1D,N,Y
+2752247,29132,URNSECGXFRDEDC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753005,33355,[Bh],SMILES,1D,N,Y
+2753006,33359,MHOVAHRLVXNVSD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753007,33359,[Rh],SMILES,1D,N,Y
+2753008,33359,InChI=1S/Rh,InChI,1D,N,Y
+2753010,33364,BASFCYQUMIYNBI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753009,33364,[Pt],SMILES,1D,N,Y
+2753011,33364,InChI=1S/Pt,InChI,1D,N,Y
+2753014,33369,GWXLDORMOJMVQZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753012,33369,InChI=1S/Ce,InChI,1D,N,Y
+2753013,33369,[Ce],SMILES,1D,N,Y
+2753002,33322,InChI=1S/Rb,InChI,1D,N,Y
+2753015,33386,InChI=1S/Pa,InChI,1D,N,Y
+2753017,33386,XLROVYAPLOFLNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753016,33386,[Pa],SMILES,1D,N,Y
+2753018,33397,CNQCVBJFEGMYDW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753020,33397,InChI=1S/Lr,InChI,1D,N,Y
+2753019,33397,[Lr],SMILES,1D,N,Y
+2753023,33401,InChI=1S/S4/c1-2-4-3-1,InChI,1D,N,Y
+2753021,33401,S1SSS1,SMILES,1D,N,Y
+2753022,33401,NWWQJUISNMIVLJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753025,33421,MCOQHIWZJUDQIC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753024,33421,ClCC#CCOC(=O)Nc1cccc(Cl)c1,SMILES,1D,N,Y
+2753026,33421,""InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)"",InChI,1D,N,Y
+2753029,33442,MEFKEPWMEQBLKI-FCKMPRQPSA-O,InChIKey,1D,N,Y
+2753028,33442,""InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1"",InChI,1D,N,Y
+2753027,33442,C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2753032,33448,TWLXDPFBEPBAQB-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2753030,33448,OI(O)(O)([O-])([O-])=O,SMILES,1D,N,Y
+2753031,33448,""InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2"",InChI,1D,N,Y
+2753034,33468,[P-3],SMILES,1D,N,Y
+2753035,33468,InChI=1S/P/q-3,InChI,1D,N,Y
+2753033,33468,FZTWZIMSKAGPSB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753038,33476,GSQBFINVLXKPNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753037,33476,P#[P+],SMILES,1D,N,Y
+2753036,33476,InChI=1S/P2/c1-2/q+1,InChI,1D,N,Y
+2753040,33481,IJIMKZZSWWOQQM-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2753041,33481,[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11,SMILES,1D,N,Y
+2753039,33481,""InChI=1S/2H3O4P.54O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6"",InChI,1D,N,Y
+2753043,33493,[219Rn],SMILES,1D,N,Y
+2753044,33493,SYUHGPGVQRZVTB-OIOBTWANSA-N,InChIKey,1D,N,Y
+2753042,33493,InChI=1S/Rn/i1-3,InChI,1D,N,Y
+2753047,33538,InChI=1S/H2O2S/c1-3-2/h1-2H/p-1,InChI,1D,N,Y
+2753046,33538,[H]OS[O-],SMILES,1D,N,Y
+2753045,33538,HRKQOINLCJTGBK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753050,33613,""InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3"",InChI,1D,N,Y
+2753049,33613,CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1,SMILES,1D,N,Y
+2753048,33613,HHOUSCIEKLBSGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753052,33682,InChI=1S/He2/c1-2/q+1,InChI,1D,N,Y
+2753051,33682,ZAJTYDXIUNGESO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753053,33682,[He][He+],SMILES,1D,N,Y
+2753055,33685,InChI=1S/He2/c1-2,InChI,1D,N,Y
+2753056,33685,[He][He],SMILES,1D,N,Y
+2753054,33685,GHVQTHCLRQIINU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753057,33722,InChI=1S/4Fe.4S/q;;2*+1;;;;,InChI,1D,N,Y
+2753059,33722,YEAYMLBNRJYVPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753058,33722,[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41,SMILES,1D,N,Y
+2753060,33824,OC#C[*],SMILES,1D,N,Y
+2753062,33835,RJGDLRCDCYRQOQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753063,33835,O=C1c2ccccc2Cc2ccccc12,SMILES,1D,N,Y
+2753061,33835,""InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2"",InChI,1D,N,Y
+2753066,33852,InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H,InChI,1D,N,Y
+2753065,33852,[H]c1cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc1[H],SMILES,1D,N,Y
+2753064,33852,STQWAGYDANTDNA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753068,33979,WMFOQBRAJBCJND-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753067,33979,[Li+].[OH-],SMILES,1D,N,Y
+2753069,33979,InChI=1S/Li.H2O/h;1H2/q+1;/p-1,InChI,1D,N,Y
+2753071,33998,O1[C@H]2C=Cc3ccccc3[C@@H]12,SMILES,1D,N,Y
+2753072,33998,XQIJIALOJPIKGX-VHSXEESVSA-N,InChIKey,1D,N,Y
+2753070,33998,""InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1"",InChI,1D,N,Y
+2753074,34037,FYGHSUNMUKGBRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753075,34037,Cc1cccc(C)c1C,SMILES,1D,N,Y
+2753073,34037,""InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3"",InChI,1D,N,Y
+2753078,34048,XDSJRQRRQDAPNL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753076,34048,""InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H"",InChI,1D,N,Y
+2753077,34048,OC1C(O)c2ccccc2C2OC12,SMILES,1D,N,Y
+2753079,34053,InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,InChI,1D,N,Y
+2753080,34053,[O-][N+](=O)c1ccccc1[N+]([O-])=O,SMILES,1D,N,Y
+2753081,34053,IZUKQUVSCNEFMJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753083,34146,""InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1"",InChI,1D,N,Y
+2753084,34146,ZNHVWPKMFKADKW-LQWMCKPYSA-N,InChIKey,1D,N,Y
+2754143,40205,RWXZXCZBMQPOBF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754144,40205,""InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)"",InChI,1D,N,Y
+2754145,40205,Cc1ccc2[nH]cnc2c1,SMILES,1D,N,Y
+2751518,18220,InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,InChI,1D,N,Y
+2751516,18220,GOMNOOKGLZYEJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751519,18226,""InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1"",InChI,1D,N,Y
+2751521,18226,CN1CCC[C@@H]1c1ccc(O)nc1,SMILES,1D,N,Y
+2751520,18226,ATRCOGLZUCICIV-SECBINFHSA-N,InChIKey,1D,N,Y
+2751522,18227,""InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1"",InChI,1D,N,Y
+2751524,18227,[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O,SMILES,1D,N,Y
+2751523,18227,UTSVPXMQSFGQTM-DCXZOGHSSA-N,InChIKey,1D,N,Y
+2751527,18236,""InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1"",InChI,1D,N,Y
+2751525,18236,RQQOEIJLJPCYJR-BWKAKNAASA-N,InChIKey,1D,N,Y
+2751526,18236,[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O,SMILES,1D,N,Y
+2751528,18243,VYFYYTLLBUKUHU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751529,18243,NCCc1ccc(O)c(O)c1,SMILES,1D,N,Y
+2751530,18243,""InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2"",InChI,1D,N,Y
+2751531,18303,C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*,SMILES,1D,N,Y
+2751534,18312,OCc1ccc(cc1)S(O)(=O)=O,SMILES,1D,N,Y
+2751533,18312,VVQVMHASNBSOOC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751532,18312,""InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)"",InChI,1D,N,Y
+2751535,18316,NFMIMWNQWAWNDW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751536,18316,""InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)"",InChI,1D,N,Y
+2751537,18316,CCNc1nc(O)nc(NC(C)C)n1,SMILES,1D,N,Y
+2751539,18332,XUIIKFGFIJCVMT-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2751538,18332,""InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1"",InChI,1D,N,Y
+2751540,18332,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2751543,18338,""InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H"",InChI,1D,N,Y
+2751542,18338,[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1,SMILES,1D,N,Y
+2751541,18338,GUGWNSHJDUEHNJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751545,18350,O=c1[nH]ccc2ccccc12,SMILES,1D,N,Y
+2751544,18350,VDBNYAPERZTOOF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751546,18350,""InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)"",InChI,1D,N,Y
+2751548,18356,""InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)"",InChI,1D,N,Y
+2751549,18356,OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O,SMILES,1D,N,Y
+2751547,18356,QZMUBZJJJKIXKV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751552,18362,ZDKMPOJNYNVYLA-PEGGBQQISA-N,InChIKey,1D,N,Y
+2751551,18362,[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H],SMILES,1D,N,Y
+2751550,18362,""InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1"",InChI,1D,N,Y
+2751555,18372,""InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1"",InChI,1D,N,Y
+2751554,18372,Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2751556,18372,DGGUVLXVLHAAGT-XINAWCOVSA-N,InChIKey,1D,N,Y
+2751557,18375,OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1,SMILES,1D,N,Y
+2751559,18394,PVXPPJIGRGXGCY-TZLCEDOOSA-N,InChIKey,1D,N,Y
+2751560,18394,OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751558,18394,""InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1"",InChI,1D,N,Y
+2751562,18403,HEBKCHPVOIAQTA-IMJSIDKUSA-N,InChIKey,1D,N,Y
+2751563,18403,""InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1"",InChI,1D,N,Y
+2751561,18403,OC[C@H](O)C(O)[C@@H](O)CO,SMILES,1D,N,Y
+2751564,18406,NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N,SMILES,1D,N,Y
+2751565,18406,NOTGFIUVDGNKRI-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2751566,18406,""InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2751568,18412,N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2751567,18412,CCTIOCVIZPCTGO-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2751569,18412,""InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1"",InChI,1D,N,Y
+2751571,18427,DSCFFEYYQKSRSV-AGZHHQKVSA-N,InChIKey,1D,N,Y
+2751570,18427,CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751572,18427,""InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1"",InChI,1D,N,Y
+2751574,18608,""InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1"",InChI,1D,N,Y
+2751575,18608,ZNOVTXRBGFNYRX-STQMWFEESA-L,InChIKey,1D,N,Y
+2751573,18608,CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12,SMILES,1D,N,Y
+2751578,18657,JLIDBLDQVAYHNE-XQFZKXHBSA-N,InChIKey,1D,N,Y
+2752252,29140,""InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-/t20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2752251,29140,CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2752250,29140,QTOYQSMKQWCWOX-SGUJYKCESA-N,InChIKey,1D,N,Y
+2752253,29141,MOEKSHHMFNQKPI-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2752255,29141,CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N,SMILES,1D,N,Y
+2752254,29141,""InChI=1S/C17H28N4O7P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(31-17)6-7-29(23,24)28-30(25,26)27/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1"",InChI,1D,N,Y
+2752258,29144,Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1,SMILES,1D,N,Y
+2752256,29144,""InChI=1S/C17H26N4O9P2S/c1-10-14(6-7-31(25,26)30-32(27,28)29)33-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p+1"",InChI,1D,N,Y
+2752257,29144,RMJMACNCPLOAAZ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2752260,29146,""InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)"",InChI,1D,N,Y
+2752259,29146,OGVOXGPIHFKUGM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752261,29146,c1cn2cnc3nc[nH]c3c2n1,SMILES,1D,N,Y
+2752263,29193,InChI=1S/O/q-1,InChI,1D,N,Y
+2752262,29193,SUNFGZRUFCAYCR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752264,29193,[O-],SMILES,1D,N,Y
+2752265,29198,""InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1"",InChI,1D,N,Y
+2752267,29198,[H]P([H])([O-])=O,SMILES,1D,N,Y
+2752266,29198,ACVYVLVWPXVTIT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752268,29200,InChI=1S/CHNS/c2-1-3/h3H,InChI,1D,N,Y
+2752269,29200,ZMZDMBWJUHKJPS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752270,29200,SC#N,SMILES,1D,N,Y
+2752271,29209,""InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2"",InChI,1D,N,Y
+2752273,29209,RMGVZKRVHHSUIM-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752272,29209,[O-]S(=O)(=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2752276,29219,QBWCMBCROVPCKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752275,29219,""InChI=1S/ClHO2/c2-1-3/h(H,2,3)"",InChI,1D,N,Y
+2752274,29219,[H]OCl=O,SMILES,1D,N,Y
+2752279,29227,""InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5"",InChI,1D,N,Y
+2752278,29227,TWLXDPFBEPBAQB-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2752277,29227,[O-]I([O-])([O-])([O-])([O-])=O,SMILES,1D,N,Y
+2752280,29238,UFHFLCQGNIYNRP-NJFSPNSNSA-N,InChIKey,1D,N,Y
+2752281,29238,[3H],SMILES,1D,N,Y
+2752282,29238,InChI=1S/H2/h1H/i1+2,InChI,1D,N,Y
+2752284,29246,LLYCMZGLHLKPPU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752283,29246,[O-][Br](=O)(=O)=O,SMILES,1D,N,Y
+2752285,29246,""InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1"",InChI,1D,N,Y
+2752288,29247,DKSMCEUSSQTGBK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752287,29247,[H]OBr=O,SMILES,1D,N,Y
+2752286,29247,""InChI=1S/BrHO2/c2-1-3/h(H,2,3)"",InChI,1D,N,Y
+2752291,29251,WBZKQQHYRPRKNJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752290,29251,S(S([O-])=O)([O-])(=O)=O,SMILES,1D,N,Y
+2752289,29251,""InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2"",InChI,1D,N,Y
+2752293,29257,QAMMXRHDATVZSO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752294,29257,""InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2"",InChI,1D,N,Y
+2752292,29257,[O-]S([S-])=O,SMILES,1D,N,Y
+2752297,29259,GBHRVZIGDIUCJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752295,29259,InChI=1S/HO3P/c1-4(2)3/h1H/q-2,InChI,1D,N,Y
+2752296,29259,[H]OP([O-])[O-],SMILES,1D,N,Y
+2752301,29268,OS(=O)(=O)OOS(O)(=O)=O,SMILES,1D,N,Y
+2752300,29268,""InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)"",InChI,1D,N,Y
+2752299,29268,JRKICGRDRMAZLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752302,29284,OP(O)(=O)OOP(O)(O)=O,SMILES,1D,N,Y
+2753082,34146,CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2753087,34216,Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl,SMILES,1D,N,Y
+2753086,34216,InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H,InChI,1D,N,Y
+2753085,34216,BQENMISTWGTJIJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753090,34219,InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H,InChI,1D,N,Y
+2753089,34219,Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl,SMILES,1D,N,Y
+2753088,34219,GGMPTLAAIUQMIE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753091,34267,SDDOUBZCBHJDLO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753093,34267,Oc1ccc(cc1)-c1ccc(O)cc1Cl,SMILES,1D,N,Y
+2753092,34267,""InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H"",InChI,1D,N,Y
+2753094,34391,NC(=S)Nc1ccc(Br)cc1,SMILES,1D,N,Y
+2753095,34391,MRVQULNOKCOGHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753096,34391,""InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)"",InChI,1D,N,Y
+2753099,34422,C1=C(C=CC(C2=CC=CC=C2)=C1)O,SMILES,1D,N,Y
+2753098,34422,""InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H"",InChI,1D,N,Y
+2753097,34422,YXVFYQXJAXKLAK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753100,34484,NLUNAYAEIJYXRB-GTYUHVKWSA-N,InChIKey,1D,N,Y
+2753101,34484,CCCCC\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2753102,34484,""InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1"",InChI,1D,N,Y
+2753104,34488,ULQWKETUACYZLI-QNEBEIHSSA-N,InChIKey,1D,N,Y
+2753105,34488,CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)NCCO,SMILES,1D,N,Y
+2753103,34488,""InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-"",InChI,1D,N,Y
+2753108,34609,RTYJTGSCYUUYAL-YCAHSCEMSA-L,InChIKey,1D,N,Y
+2753106,34609,""InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1"",InChI,1D,N,Y
+2753107,34609,[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2753109,34642,QXSYLWTUKSQQCP-NTJQXXRSSA-N,InChIKey,1D,N,Y
+2753111,34642,CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O,SMILES,1D,N,Y
+2753110,34642,""InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1"",InChI,1D,N,Y
+2753112,34698,FLKPEMZONWLCSK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753113,34698,CCOC(=O)c1ccccc1C(=O)OCC,SMILES,1D,N,Y
+2753114,34698,""InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3"",InChI,1D,N,Y
+2753117,34714,CNC(=O)CSP(=S)(OC)OC,SMILES,1D,N,Y
+2753116,34714,MCWXGJITAZMZEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753115,34714,""InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)"",InChI,1D,N,Y
+2753118,34730,O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O,SMILES,1D,N,Y
+2753894,39188,YFXPPSKYMBTNAV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753895,39188,CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1,SMILES,1D,N,Y
+2753898,39238,CXENHBSYCFFKJS-OXYODPPFSA-N,InChIKey,1D,N,Y
+2753897,39238,CC(C)=CCC\C(C)=C\C\C=C(\C)C=C,SMILES,1D,N,Y
+2753899,39238,""InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+"",InChI,1D,N,Y
+2753902,39258,InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,InChI,1D,N,Y
+2753900,39258,USIUVYZYUHIAEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753901,39258,O(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2753904,39261,KDTZBYPBMTXCSO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753903,39261,""InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H"",InChI,1D,N,Y
+2753905,39261,Oc1ccccc1Oc1ccccc1,SMILES,1D,N,Y
+2753908,39275,[H]C([H])([H])Br,SMILES,1D,N,Y
+2753907,39275,GZUXJHMPEANEGY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753906,39275,InChI=1S/CH3Br/c1-2/h1H3,InChI,1D,N,Y
+2753910,39282,INQOMBQAUSQDDS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753909,39282,InChI=1S/CH3I/c1-2/h1H3,InChI,1D,N,Y
+2753911,39282,[H]C([H])([H])I,SMILES,1D,N,Y
+2753913,39312,""InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1"",InChI,1D,N,Y
+2753912,39312,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1,SMILES,1D,N,Y
+2753914,39312,QQODLKZGRKWIFG-ZTNFWEORSA-N,InChIKey,1D,N,Y
+2753916,39313,""InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1"",InChI,1D,N,Y
+2753915,39313,CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1,SMILES,1D,N,Y
+2753917,39313,QQODLKZGRKWIFG-MOXGXCLJSA-N,InChIKey,1D,N,Y
+2753918,39319,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O,SMILES,1D,N,Y
+2753919,39319,""InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)"",InChI,1D,N,Y
+2753920,39319,SPVZAYWHHVLPBN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753921,39327,""InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1"",InChI,1D,N,Y
+2753923,39327,CC1(C)[C@H](\C=C(/Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2753922,39327,ZXQYGBMAQZUVMI-RDDWSQKMSA-N,InChIKey,1D,N,Y
+2753926,39337,""InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1"",InChI,1D,N,Y
+2753925,39337,KAATUXNTWXVJKI-CMKODMSKSA-N,InChIKey,1D,N,Y
+2753924,39337,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2753927,39373,VPRAQYXPZIFIOH-OCCSQVGLSA-N,InChIKey,1D,N,Y
+2753929,39373,""InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14+/m1/s1"",InChI,1D,N,Y
+2753928,39373,CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C,SMILES,1D,N,Y
+2753931,39377,""InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23-"",InChI,1D,N,Y
+2753930,39377,PCKNFPQPGUWFHO-SXBRIOAWSA-N,InChIKey,1D,N,Y
+2753932,39377,Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\N=C(\C2CC2)c2ccc(Cl)cc2)cc1,SMILES,1D,N,Y
+2753933,39387,CJDWRQLODFKPEL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753935,39387,Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F,SMILES,1D,N,Y
+2753934,39387,""InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)"",InChI,1D,N,Y
+2753938,39393,CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1,SMILES,1D,N,Y
+2753937,39393,HPYNBECUCCGGPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753936,39393,""InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3"",InChI,1D,N,Y
+2753940,39397,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,SMILES,1D,N,Y
+2753941,39397,""InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3"",InChI,1D,N,Y
+2753939,39397,CXBMCYHAMVGWJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753942,39401,""InChI=1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4+,5?/m1/s1"",InChI,1D,N,Y
+2753943,39401,VSBCUTLTLUSECJ-OVEKKEMJSA-N,InChIKey,1D,N,Y
+2753944,39401,CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O,SMILES,1D,N,Y
+2753947,39405,""InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1"",InChI,1D,N,Y
+2751577,18657,""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1"",InChI,1D,N,Y
+2751576,18657,CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O,SMILES,1D,N,Y
+2751581,18790,C[C@](O)(CCO)CC([O-])=O,SMILES,1D,N,Y
+2751580,18790,KJTLQQUUPVSXIM-LURJTMIESA-M,InChIKey,1D,N,Y
+2751579,18790,""InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1"",InChI,1D,N,Y
+2751583,18820,C\C=C(/N)C(O)=O,SMILES,1D,N,Y
+2751582,18820,""InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-"",InChI,1D,N,Y
+2751584,18820,PAWSVPVNIXFKOS-IHWYPQMZSA-N,InChIKey,1D,N,Y
+2751585,18887,InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H,InChI,1D,N,Y
+2751587,18887,OC1C=CC=CC1O,SMILES,1D,N,Y
+2751586,18887,YDRSQRPHLBEPTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751589,19023,""InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2751588,19023,RLHIWMRQDUCBDO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751590,19023,CCC1CC1(N)C(O)=O,SMILES,1D,N,Y
+2751592,19051,OC12CC3CC(C1)OC(=O)C(C3)C2,SMILES,1D,N,Y
+2751593,19051,""InChI=1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2"",InChI,1D,N,Y
+2751591,19051,IYOCRSOAYQUGEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751596,19138,""InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)"",InChI,1D,N,Y
+2751595,19138,ZNHVWPKMFKADKW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751594,19138,[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC,SMILES,1D,N,Y
+2751599,19274,CUZKLRTTYZOCSD-CIUDSAMLSA-N,InChIKey,1D,N,Y
+2751597,19274,O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751598,19274,""InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1"",InChI,1D,N,Y
+2751601,19327,""InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+"",InChI,1D,N,Y
+2751602,19327,O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O,SMILES,1D,N,Y
+2751600,19327,CULGWEQEASHZHP-NINQLNBYSA-M,InChIKey,1D,N,Y
+2751605,19351,[O-]C(=O)COc1ccc(Cl)cc1Cl,SMILES,1D,N,Y
+2751604,19351,""InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1"",InChI,1D,N,Y
+2751603,19351,OVSKIKFHRZPJSS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751608,19391,""InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H"",InChI,1D,N,Y
+2751606,19391,SSIZLKDLDKIHEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751607,19391,Oc1c(Br)cccc1Br,SMILES,1D,N,Y
+2751609,19567,""InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1"",InChI,1D,N,Y
+2751611,19567,AOKIBCRWTSJHIE-XNSSJAPWSA-N,InChIKey,1D,N,Y
+2751610,19567,[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O,SMILES,1D,N,Y
+2751612,19593,OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751613,19593,""InChI=1S/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1"",InChI,1D,N,Y
+2751614,19593,RZPVCCLYHPVIAO-NUABRCLCSA-N,InChIKey,1D,N,Y
+2751615,19609,XWPYRLHJCKHRRG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751616,19609,""InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)"",InChI,1D,N,Y
+2751617,19609,[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O,SMILES,1D,N,Y
+2751619,19751,C\C=C\CC(=O)C([O-])=O,SMILES,1D,N,Y
+2751618,19751,""InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+"",InChI,1D,N,Y
+2751620,19751,XGNKMQBCAVIQOR-NSCUHMNNSA-M,InChIKey,1D,N,Y
+2751623,19780,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)n1,SMILES,1D,N,Y
+2751622,19780,""InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2751621,19780,RHFUOMFWUGWKKO-XVFCMESISA-N,InChIKey,1D,N,Y
+2751629,19929,OC(CC(O)=O)c1ccccc1,SMILES,1D,N,Y
+2751627,19929,""InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)"",InChI,1D,N,Y
+2751628,19929,AYOLELPCNDVZKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752303,29284,NUGJFLYPGQISPX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752304,29284,""InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)"",InChI,1D,N,Y
+2752305,29291,YBBRCQOCSYXUOC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752307,29291,ClS(Cl)(=O)=O,SMILES,1D,N,Y
+2752306,29291,""InChI=1S/Cl2O2S/c1-5(2,3)4"",InChI,1D,N,Y
+2752310,29306,[C]#N,SMILES,1D,N,Y
+2752309,29306,JEVCWSUVFOYBFI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752308,29306,InChI=1S/CN/c1-2,InChI,1D,N,Y
+2752312,29312,[S][H],SMILES,1D,N,Y
+2752311,29312,InChI=1S/HS/h1H,InChI,1D,N,Y
+2752313,29312,PXQLVRUNWNTZOS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752315,29325,""InChI=1S/CHO2/c2-1-3/h(H,2,3)/p-1"",InChI,1D,N,Y
+2753120,34730,HALQELOKLVRWRI-VDBOFHIQSA-N,InChIKey,1D,N,Y
+2753121,34795,APIXJSLKIYYUKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753122,34795,CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O,SMILES,1D,N,Y
+2753123,34795,""InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)"",InChI,1D,N,Y
+2753125,34833,AUHZEENZYGFFBQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753124,34833,Cc1cc(C)cc(C)c1,SMILES,1D,N,Y
+2753126,34833,""InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3"",InChI,1D,N,Y
+2753128,34859,""InChI=1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1"",InChI,1D,N,Y
+2753127,34859,[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21,SMILES,1D,N,Y
+2753129,34859,OOVXZFCPCSVSEM-NADOGSGZSA-N,InChIKey,1D,N,Y
+2753119,34730,""InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1"",InChI,1D,N,Y
+2753132,34918,""InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H"",InChI,1D,N,Y
+2753131,34918,ZQBAKBUEJOMQEX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753130,34918,Oc1ccccc1C(=O)Oc1ccccc1,SMILES,1D,N,Y
+2753134,34921,c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1,SMILES,1D,N,Y
+2753135,34921,""InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)"",InChI,1D,N,Y
+2753133,34921,IEQIEDJGQAUEQZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753137,34976,""InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)"",InChI,1D,N,Y
+2753138,34976,MGLWZSOBALDPEK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753136,34976,CCNc1nc(NCC)nc(SC)n1,SMILES,1D,N,Y
+2753140,34991,MAEQQHLPBNHRBX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753139,34991,COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S(O)(=O)=O)c5OC)S(O)(=O)=O)c4OC)S(O)(=O)=O)c3OC)S(O)(=O)=O,SMILES,1D,N,Y
+2753141,34991,""InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)"",InChI,1D,N,Y
+2753144,35008,CXWXQJXEFPUFDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753142,35008,C1CCc2ccccc2C1,SMILES,1D,N,Y
+2753143,35008,""InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2"",InChI,1D,N,Y
+2753147,35033,""InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H"",InChI,1D,N,Y
+2753145,35033,XZZNDPSIHUTMOC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753146,35033,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,SMILES,1D,N,Y
+2753150,35035,O[Si](c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2753148,35035,""InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H"",InChI,1D,N,Y
+2753149,35035,NLSXASIDNWDYMI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753153,35063,CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C,SMILES,1D,N,Y
+2753152,35063,IGABZIVJSNQMPZ-FILYMEKXSA-N,InChIKey,1D,N,Y
+2753151,35063,""InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+"",InChI,1D,N,Y
+2753155,35126,VTINEGZUBCMJDR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2753154,35126,[H]O[Mn]([O-])(=O)O[H],SMILES,1D,N,Y
+2753156,35126,InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2,InChI,1D,N,Y
+2753157,35165,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2753159,35165,OVSVTCFNLSGAMM-DGFSHVNOSA-N,InChIKey,1D,N,Y
+2754071,39900,IDBWWEGDLCFCTD-VNEMRZQUSA-N,InChIKey,1D,N,Y
+2754073,39900,""InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1"",InChI,1D,N,Y
+2754072,39900,C([C@H](CC(C)C)NC([C@@H](NC(=O)[C@@H](NC(=O)C1=NOC(=C1)C)C)C(C)C)=O)(=O)N[C@H](/C=C/C(OCC2=CC=CC=C2)=O)C[C@H]3C(NCC3)=O,SMILES,1D,N,Y
+2754084,39931,QZYHIOPPLUPUJF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751632,19954,MYOZIWALDKJCBG-KXCOSXAXSA-N,InChIKey,1D,N,Y
+2751631,19954,[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OP(O)(O)=O)[C@H](C)[C@H](O)CCC(C)(C)O,SMILES,1D,N,Y
+2751634,20052,CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2751633,20052,""InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2751635,20052,LTOOEXBCTAXFSU-SNIDVWGTSA-N,InChIKey,1D,N,Y
+2751636,20060,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*],SMILES,1D,N,Y
+2751637,20109,COc1cccc(C([O-])=O)c1N,SMILES,1D,N,Y
+2751638,20109,SXOPCLUOUFQBJV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751639,20109,""InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1"",InChI,1D,N,Y
+2751642,20110,""InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3"",InChI,1D,N,Y
+2751640,20110,IPPQNXSAJZOTJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751641,20110,[H]C(=O)c1cccc(C)c1O,SMILES,1D,N,Y
+2751645,20244,[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2751643,20244,UQFZKTIHSICSPG-HBQODBAGSA-N,InChIKey,1D,N,Y
+2751644,20244,""InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29-/m1/s1"",InChI,1D,N,Y
+2751647,20469,Oc1cccc2ccc3ccccc3c12,SMILES,1D,N,Y
+2751648,20469,""InChI=1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H"",InChI,1D,N,Y
+2751646,20469,SIMYIUXARJLHEA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751651,20470,NGHHMZVUHHGUQB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751650,20470,[O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12,SMILES,1D,N,Y
+2751649,20470,""InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/p-1"",InChI,1D,N,Y
+2751654,20480,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=S)[nH]c1=O,SMILES,1D,N,Y
+2751653,20480,ZLOIGESWDJYCTF-XVFCMESISA-N,InChIKey,1D,N,Y
+2751652,20480,""InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2751655,20653,""InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1"",InChI,1D,N,Y
+2751656,20653,GRXPVLPQNMUNNX-SUMCQTLJSA-N,InChIKey,1D,N,Y
+2751657,20653,[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2,SMILES,1D,N,Y
+2751659,20658,""InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1"",InChI,1D,N,Y
+2751658,20658,GKBHKNPLNHLYHT-OWDZWQNUSA-N,InChIKey,1D,N,Y
+2751660,20658,[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C,SMILES,1D,N,Y
+2751663,20675,""InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1"",InChI,1D,N,Y
+2751662,20675,INLFWQCRAJUDCR-XPCNEENDSA-N,InChIKey,1D,N,Y
+2751661,20675,[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2,SMILES,1D,N,Y
+2751666,20741,""InChI=1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1"",InChI,1D,N,Y
+2751664,20741,GFHNQKKLOLZRQE-BDVNFPICSA-N,InChIKey,1D,N,Y
+2751665,20741,[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC,SMILES,1D,N,Y
+2751667,20761,""InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1"",InChI,1D,N,Y
+2751668,20761,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C,SMILES,1D,N,Y
+2751669,20761,XOCKKQKIUYNBRG-XYCVKZCMSA-N,InChIKey,1D,N,Y
+2751673,21226,[H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O,SMILES,1D,N,Y
+2751630,19954,""InChI=1S/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1"",InChI,1D,N,Y
+2752316,29325,ORTFAQDWJHRMNX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752314,29325,[O-][C]=O,SMILES,1D,N,Y
+2752319,29333,BOJPITGAFFYFJK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752317,29333,InChI=1S/CO/c1-2/q+1,InChI,1D,N,Y
+2752318,29333,[C]#[O+],SMILES,1D,N,Y
+2752322,29340,InChI=1S/HN/h1H/q-2,InChI,1D,N,Y
+2752320,29340,[N--][H],SMILES,1D,N,Y
+2752321,29340,DZQYTNGKSBCIOE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752324,29351,InChI=1S/N,InChI,1D,N,Y
+2752325,29351,QJGQUHMNIGDVPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752323,29351,[N],SMILES,1D,N,Y
+2752328,29372,KMHJKRGRIJONSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752326,29372,InChI=1S/O2/c1-2/q+1,InChI,1D,N,Y
+2752327,29372,O=[O+],SMILES,1D,N,Y
+2752330,29380,[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-],SMILES,1D,N,Y
+2752329,29380,KUDCBYUNCUYIDU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752331,29380,""InChI=1S/O7Si2/c1-8(2,3)7-9(4,5)6/q-6"",InChI,1D,N,Y
+2752333,29390,InChI=1S/CSi/c1-2,InChI,1D,N,Y
+2752334,29390,HBMJWWWQQXIZIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752332,29390,[C-]#[Si+],SMILES,1D,N,Y
+2752337,29392,JARODAOQOSWMRF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752335,29392,InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-2,InChI,1D,N,Y
+2752336,29392,[O-]SS[O-],SMILES,1D,N,Y
+2752339,29394,""InChI=1S/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1"",InChI,1D,N,Y
+2752338,29394,GKHBLLFZYXKDQJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752340,29394,[O]S([S-])(=O)=O,SMILES,1D,N,Y
+2752342,29397,InChI=1S/S2/c1-2/q+1,InChI,1D,N,Y
+2752343,29397,YUWMVWRPXKPVMW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752341,29397,S=[S+],SMILES,1D,N,Y
+2752345,29412,[H][O+]([H])[H],SMILES,1D,N,Y
+2752344,29412,XLYOFNOQVPJJNP-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2752346,29412,InChI=1S/H2O/h1H2/p+1,InChI,1D,N,Y
+2752349,29421,[H][N+]([H])[H],SMILES,1D,N,Y
+2752347,29421,InChI=1S/H3N/h1H3/q+1,InChI,1D,N,Y
+2752348,29421,FXDYOSCCLBVICI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752352,29438,InChI=1S/CH3/h1H3/q-1,InChI,1D,N,Y
+2752350,29438,LGRLWUINFJPLSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752351,29438,[H][C-]([H])[H],SMILES,1D,N,Y
+2752353,29442,[Se]C#N,SMILES,1D,N,Y
+2752355,29442,DWZQELPAXJTGSD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752354,29442,InChI=1S/CNSe/c2-1-3,InChI,1D,N,Y
+2752357,29447,JNWCKEGWRGOUEI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752358,29447,InChI=1S/CNS/c1-2-3/q-1,InChI,1D,N,Y
+2752356,29447,S=N#[C-],SMILES,1D,N,Y
+2752359,29448,InChI=1S/N3/c1-3-2,InChI,1D,N,Y
+2752360,29448,[N]=[N+]=[N-],SMILES,1D,N,Y
+2752361,29448,DUAJIKVIRGATIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752362,29602,""InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1"",InChI,1D,N,Y
+2752364,29602,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O,SMILES,1D,N,Y
+2752363,29602,XNBWKKYPKJHUKD-UQJCXHNCSA-N,InChIKey,1D,N,Y
+2752367,29605,""InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1"",InChI,1D,N,Y
+2752366,29605,[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O,SMILES,1D,N,Y
+2753158,35165,""InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+"",InChI,1D,N,Y
+2753160,35236,[NH3+][C@H](CS)C([O-])=O,SMILES,1D,N,Y
+2753162,35236,XUJNEKJLAYXESH-UWTATZPHSA-N,InChIKey,1D,N,Y
+2753161,35236,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1"",InChI,1D,N,Y
+2753164,35328,VAZQBTJCYODOSV-HZUCFJANSA-N,InChIKey,1D,N,Y
+2753163,35328,""InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+"",InChI,1D,N,Y
+2753165,35328,COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC,SMILES,1D,N,Y
+2753166,35410,N[*]N,SMILES,1D,N,Y
+2753167,35418,[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2753168,35418,""InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1"",InChI,1D,N,Y
+2753169,35418,SQVRNKJHWKZAKO-LUWBGTNYSA-M,InChIKey,1D,N,Y
+2753172,35420,DIJBBUIOWGGQOP-QGVNFLHTSA-N,InChIKey,1D,N,Y
+2753171,35420,C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])[H])C,SMILES,1D,N,Y
+2753170,35420,""InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2753174,35430,NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2754176,40279,Oc1ncnc2[nH]ncc12,SMILES,1D,N,Y
+2754177,40279,OFCNXPDARWKPPY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754178,40279,""InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)"",InChI,1D,N,Y
+2754201,40332,QHPKKGUGRGRSGA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754202,40332,""InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)"",InChI,1D,N,Y
+2754200,40332,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,SMILES,1D,N,Y
+2751672,21226,""InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1"",InChI,1D,N,Y
+2751671,21226,NPTTZSYLTYJCPR-PWNYCUMCSA-N,InChIKey,1D,N,Y
+2751674,21239,""InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)"",InChI,1D,N,Y
+2751676,21239,NC(CC1(C=CC(O)C=C1)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751675,21239,MIEILDYWGANZNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751679,21260,XVOYSCVBGLVSOL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751677,21260,""InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)"",InChI,1D,N,Y
+2751678,21260,NC(CS(O)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2751680,21332,DSLZVSRJTYRBFB-ORZLYADOSA-L,InChIKey,1D,N,Y
+2751681,21332,O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2751682,21332,""InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1"",InChI,1D,N,Y
+2751685,21354,KPNBUPJZFJCCIQ-LURJTMIESA-N,InChIKey,1D,N,Y
+2751683,21354,COC(=O)[C@@H](N)CCCCN,SMILES,1D,N,Y
+2751684,21354,""InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1"",InChI,1D,N,Y
+2751688,21359,DSLZVSRJTYRBFB-ZNIBRBMXSA-N,InChIKey,1D,N,Y
+2751686,21359,""InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1"",InChI,1D,N,Y
+2751687,21359,O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2751690,21626,""InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)"",InChI,1D,N,Y
+2751689,21626,CC(=O)NC(Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2751691,21626,CBQJSKKFNMDLON-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751693,21756,OLYPWXRMOFUVGH-LURJTMIESA-N,InChIKey,1D,N,Y
+2751692,21756,CN[C@@H](CCCCN)C(O)=O,SMILES,1D,N,Y
+2751694,21756,""InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1"",InChI,1D,N,Y
+2751697,21759,""InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)"",InChI,1D,N,Y
+2751696,21759,VZUNGTLZRAYYDE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751695,21759,CN(N=O)C(=N)N[N+]([O-])=O,SMILES,1D,N,Y
+2751698,21763,CNCCO,SMILES,1D,N,Y
+2751699,21763,OPKOKAMJFNKNAS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751700,21763,""InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3"",InChI,1D,N,Y
+2751703,22152,CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O,SMILES,1D,N,Y
+2751702,22152,JLIDBLDQVAYHNE-LXGGSRJLSA-N,InChIKey,1D,N,Y
+2751701,22152,""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-"",InChI,1D,N,Y
+2751704,22285,DSLZVSRJTYRBFB-GNSDDBTRSA-N,InChIKey,1D,N,Y
+2751705,22285,O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2751706,22285,""InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+"",InChI,1D,N,Y
+2751707,22634,VYEDANBZSYIKMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751709,22634,""InChI=1S/C4H6As2O4/c7-3(8)1-5-6-2-4(9)10/h1-2H2,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2751708,22634,OC(=O)C\[As]=[As]\CC(O)=O,SMILES,1D,N,Y
+2751712,22841,""InChI=1S/C4H9O.C4H9.Sn.2H/c1-3-4(2)5;1-3-4-2;;;/h4-5H,2-3H2,1H3;1,3-4H2,2H3;;;"",InChI,1D,N,Y
+2751711,22841,CXSDIAMLMPWFRS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751710,22841,[H][Sn]([H])(CCCC)CC(O)CC,SMILES,1D,N,Y
+2751713,22894,Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2751714,22894,""InChI=1S/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-4/t2*4?,5?,6?,9-,10-,17?,18-;/m11./s1"",InChI,1D,N,Y
+2751715,22894,SGPUIEVIARDFJO-SVGCHANLSA-J,InChIKey,1D,N,Y
+2751716,23178,[H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2751718,23178,APXXTQNUGVCUBV-WUHSCZTQSA-N,InChIKey,1D,N,Y
+2751717,23178,""InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2751720,23248,""InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1"",InChI,1D,N,Y
+2751719,23248,[H]C(=Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2751721,23248,WBYWAXJHAXSJNI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751724,23325,VZMAHZAQMKNJIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751722,23325,""InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)"",InChI,1D,N,Y
+2751723,23325,CC(C)=CC1NC(Cc2c[nH]c3cccc1c23)C(O)=O,SMILES,1D,N,Y
+2751726,23673,NC(CCCC(N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751727,23673,GMKMEZVLHJARHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751725,23673,""InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2751730,23757,XIVFQYWMMJWUCD-VSTJRZLJSA-N,InChIKey,1D,N,Y
+2751728,23757,CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\C(O)=O,SMILES,1D,N,Y
+2751729,23757,""InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1"",InChI,1D,N,Y
+2751733,23808,C[As](C)O,SMILES,1D,N,Y
+2751732,23808,VDEGQTCMQUFPFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751731,23808,""InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3"",InChI,1D,N,Y
+2751735,23958,""InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2"",InChI,1D,N,Y
+2751734,23958,OCC(O)C(=O)CO,SMILES,1D,N,Y
+2751736,23958,UQPHVQVXLPRNCX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752369,29609,[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C=O)C(=C)C4,SMILES,1D,N,Y
+2752370,29609,""InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2752371,29616,ASPVQUYRFYUDSC-CMKODMSKSA-N,InChIKey,1D,N,Y
+2752372,29616,[H][C@]12CC=C(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C,SMILES,1D,N,Y
+2752373,29616,""InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1"",InChI,1D,N,Y
+2752374,29678,""InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1"",InChI,1D,N,Y
+2752375,29678,PTLRDCMBXHILCL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752378,29743,CCCCCCCCCC(=O)CC([O-])=O,SMILES,1D,N,Y
+2752376,29743,""InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1"",InChI,1D,N,Y
+2752377,29743,DZHSPYMHDVROSM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752379,29745,""InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1"",InChI,1D,N,Y
+2752380,29745,HNYOPLTXPVRDBG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752381,29745,O=C1CC(=O)[N-]C(=O)N1,SMILES,1D,N,Y
+2752384,29747,""InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1"",InChI,1D,N,Y
+2752382,29747,BHQCQFFYRZLCQQ-OELDTZBJSA-M,InChIKey,1D,N,Y
+2752383,29747,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O,SMILES,1D,N,Y
+2752386,29751,O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2752385,29751,AAWZDTNXLSGCEK-WYWMIBKRSA-M,InChIKey,1D,N,Y
+2752387,29751,""InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1"",InChI,1D,N,Y
+2752390,29765,VPSJRUBCEQNPLX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752388,29765,InChI=1S/AsH/h1H/q+2,InChI,1D,N,Y
+2752389,29765,[As++][H],SMILES,1D,N,Y
+2752393,29773,[H]N([H])[O-],SMILES,1D,N,Y
+2752392,29773,InChI=1S/H2NO/c1-2/h1H2/q-1,InChI,1D,N,Y
+2752391,29773,ZXKINMCYCKHYFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752396,29780,O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O,SMILES,1D,N,Y
+2752394,29780,""InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1"",InChI,1D,N,Y
+2752395,29780,NTGWPRCCOQCMGE-YUMQZZPRSA-L,InChIKey,1D,N,Y
+2752399,29796,[N-]=[N]=O,SMILES,1D,N,Y
+2752397,29796,NLBWPJGNGYHCQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752398,29796,InChI=1S/N2O/c1-2-3/q-1,InChI,1D,N,Y
+2752401,29797,AZLYZRGJCVQKKK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752402,29797,O=NN=O,SMILES,1D,N,Y
+2752400,29797,InChI=1S/N2O2/c3-1-2-4,InChI,1D,N,Y
+2752404,29801,InChI=1S/N2O3/c3-1-2(4)5/q-2,InChI,1D,N,Y
+2752403,29801,NDJGQNJPALSQEN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752405,29801,[O-]N([O-])N=O,SMILES,1D,N,Y
+2752408,29803,InChI=1S/N2O4/c3-1(4)2(5)6,InChI,1D,N,Y
+2752406,29803,[O-][N+](=O)[N+]([O-])=O,SMILES,1D,N,Y
+2752407,29803,WFPZPJSADLPSON-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752409,29806,[O-]C(=O)\C=C\C([O-])=O,SMILES,1D,N,Y
+2752411,29806,""InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+"",InChI,1D,N,Y
+2752410,29806,VZCYOOQTPOCHFL-OWOJBTEDSA-L,InChIKey,1D,N,Y
+2752414,29823,O=[S+],SMILES,1D,N,Y
+2752412,29823,CYYOEZLVUNBAAF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752413,29823,InChI=1S/OS/c1-2/q+1,InChI,1D,N,Y
+2752415,29841,LTKWZIUEGOOERX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752417,29841,InChI=1S/AsH3/h1H3/q+1,InChI,1D,N,Y
+2752365,29605,MHVYWTXXZIFXDT-YGNOGLJPSA-N,InChIKey,1D,N,Y
+2752416,29841,[H][As+]([H])[H],SMILES,1D,N,Y
+2752420,29876,FMSOWMGJJIHFTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752419,29876,InChI=1S/BrO/c1-2,InChI,1D,N,Y
+2752418,29876,[O]Br,SMILES,1D,N,Y
+2752421,29887,InChI=1S/BrO3/c2-1(3)4,InChI,1D,N,Y
+2752423,29887,[O]Br(=O)=O,SMILES,1D,N,Y
+2752422,29887,BITCROISCRLZEJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752425,29913,[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2,SMILES,1D,N,Y
+2752426,29913,""InChI=1S/H4I2O9/c3-1(4,5)9-2(6,7,8,10-1)11-1/h(H2,3,4,5)(H2,6,7,8)/p-4"",InChI,1D,N,Y
+2752424,29913,RVYSMQOJSHVIJL-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2752427,29914,BIZCJSDBWZTASZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752428,29914,InChI=1S/I2O5/c3-1(4)7-2(5)6,InChI,1D,N,Y
+2752429,29914,O=I(=O)OI(=O)=O,SMILES,1D,N,Y
+2752430,29919,InChI=1S/H2S/h1H2/p-1,InChI,1D,N,Y
+2752432,29919,[S-][H],SMILES,1D,N,Y
+2752431,29919,RWSOTUBLDIXVET-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752434,30023,PCMORTLOPMLEFB-ONEGZZNKSA-M,InChIKey,1D,N,Y
+2752433,30023,""InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+"",InChI,1D,N,Y
+2752435,30023,COc1cc(cc(OC)c1O)\C=C\C([O-])=O,SMILES,1D,N,Y
+2752436,30024,GWBHWYLJIZSBDX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752438,30024,InChI=1S/Na.6H2O/h;6*1H2/q+1;;;;;;,InChI,1D,N,Y
+2752437,30024,[H][O]([H])[Na+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H],SMILES,1D,N,Y
+2752440,30057,InChI=1S/2CN.Au.K/c2*1-2;;/q;;-1;+1,InChI,1D,N,Y
+2752441,30057,OQHPFUBKFKRHKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752439,30057,[K+].N#C[Au-]C#N,SMILES,1D,N,Y
+2752444,30063,InChI=1S/C2N2S2/c3-1-5-6-2-4,InChI,1D,N,Y
+2752442,30063,DTMHTVJOHYTUHE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752443,30063,N#CSSC#N,SMILES,1D,N,Y
+2752368,29609,JCAVDWHQNFTFBW-XRNRSJMDSA-N,InChIKey,1D,N,Y
+2752445,30064,FJFJIUDBNGPBAV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753173,35430,CPCJBZABTUOGNM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753178,35432,N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2753176,35432,""InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1"",InChI,1D,N,Y
+2753177,35432,XBQYQXVJBNDCGY-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2753181,35437,WUKWITHWXAAZEY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2753180,35437,InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2,InChI,1D,N,Y
+2753179,35437,[F-].[F-].[Ca++],SMILES,1D,N,Y
+2753183,35455,InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,InChI,1D,N,Y
+2753184,35455,S=C=Nc1cccc2ccccc12,SMILES,1D,N,Y
+2753182,35455,JBDOSUUXMYMWQH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753185,35459,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,SMILES,1D,N,Y
+2753187,35459,""InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3"",InChI,1D,N,Y
+2753186,35459,HBGGXOJOCNVPFY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753190,35483,MMCWKNMZNVBUAG-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2753188,35483,Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2753189,35483,""InChI=1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2753191,35485,""InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2753192,35485,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O,SMILES,1D,N,Y
+2753193,35485,VYSCKHGOLQAMAT-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2753196,35492,LEVWYRKDKASIDU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753195,35492,[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2753194,35492,""InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2753199,35512,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C,SMILES,1D,N,Y
+2753198,35512,WAAWMJYYKITCGF-ADGVWNIHSA-N,InChIKey,1D,N,Y
+2753197,35512,""InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1"",InChI,1D,N,Y
+2753202,35516,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2753201,35516,XIIAYQZJNBULGD-LDHZKLTISA-N,InChIKey,1D,N,Y
+2753200,35516,""InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2753175,35430,""InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)"",InChI,1D,N,Y
+2753204,35518,""InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1"",InChI,1D,N,Y
+2753205,35518,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C,SMILES,1D,N,Y
+2753203,35518,WAAWMJYYKITCGF-SULSJXDKSA-N,InChIKey,1D,N,Y
+2753208,35539,""InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2753206,35539,[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2,SMILES,1D,N,Y
+2753207,35539,INLFWQCRAJUDCR-PDWAGFGXSA-N,InChIKey,1D,N,Y
+2753210,35542,[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2753211,35542,AQARKTASOBROAE-KPSWSRIPSA-N,InChIKey,1D,N,Y
+2753209,35542,""InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1"",InChI,1D,N,Y
+2753212,35561,""InChI=1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2"",InChI,1D,N,Y
+2753213,35561,FFGRBWANQMLTQI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753214,35561,C1N=CN=N1,SMILES,1D,N,Y
+2753215,35599,C1N=NN=N1,SMILES,1D,N,Y
+2753217,35599,DFRRALWXTFSAEC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753216,35599,InChI=1S/CH2N4/c1-2-4-5-3-1/h1H2,InChI,1D,N,Y
+2753220,35603,JCIDEANDDNSHQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753219,35603,""InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2"",InChI,1D,N,Y
+2753218,35603,C1C=COc2ccccc12,SMILES,1D,N,Y
+2753223,35607,InChI=1S/3Na.4O.V/q3*+1;;3*-1;,InChI,1D,N,Y
+2753222,35607,IHIXIJGXTJIKRB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753221,35607,[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O,SMILES,1D,N,Y
+2753224,35632,[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12,SMILES,1D,N,Y
+2753226,35632,""InChI=1S/C19H24N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,18H,2,5,8-13H2,1H3/t18-,19+/m1/s1"",InChI,1D,N,Y
+2753225,35632,VYXFLLCQSGSEMS-MOPGFXCFSA-N,InChIKey,1D,N,Y
+2753227,35644,""InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1"",InChI,1D,N,Y
+2753228,35644,[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12,SMILES,1D,N,Y
+2753229,35644,VKTOXAGUZWAECL-RBUKOAKNSA-N,InChIKey,1D,N,Y
+2753232,35645,C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31,SMILES,1D,N,Y
+2753230,35645,""InChI=1S/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/t14-,16-/m0/s1"",InChI,1D,N,Y
+2753231,35645,PERYEAFHHZTAKL-HOCLYGCPSA-N,InChIKey,1D,N,Y
+2753235,35648,[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H],SMILES,1D,N,Y
+2753946,39405,CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,SMILES,1D,N,Y
+2753950,39424,FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2753949,39424,""InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22"",InChI,1D,N,Y
+2753948,39424,UFFSXJKVKBQEHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753953,39429,VBZWSGALLODQNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753952,39429,FC(F)(F)C(=O)C(F)(F)F,SMILES,1D,N,Y
+2753951,39429,""InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9"",InChI,1D,N,Y
+2753945,39405,SBNFWQZLDJGRLK-RTWAWAEBSA-N,InChIKey,1D,N,Y
+2753956,39450,CCCCCCCC\C=C\C(O)=O,SMILES,1D,N,Y
+2753955,39450,IGBBVTAVILYDIO-MDZDMXLPSA-N,InChIKey,1D,N,Y
+2753954,39450,""InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+"",InChI,1D,N,Y
+2753958,39454,""InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2-"",InChI,1D,N,Y
+2753959,39454,QDRSJFZQMOOSAF-IHWYPQMZSA-N,InChIKey,1D,N,Y
+2753957,39454,C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2753961,39458,""InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1"",InChI,1D,N,Y
+2753962,39458,QCHFTSOMWOSFHM-WCBMZHEXSA-N,InChIKey,1D,N,Y
+2753960,39458,CC[C@@H]1[C@H](COC1=O)Cc1cncn1C,SMILES,1D,N,Y
+2753964,39465,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,SMILES,1D,N,Y
+2753965,39465,BLJRIMJGRPQVNF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753963,39465,""InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3"",InChI,1D,N,Y
+2753967,39469,UDGKZGLPXCRRAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753966,39469,InChI=1S/C2H2N2S/c1-2-4-5-3-1/h1-2H,InChI,1D,N,Y
+2753968,39469,c1cnsn1,SMILES,1D,N,Y
+2753969,39484,OEVYDSSAPNIURZ-AEFFLSMTSA-N,InChIKey,1D,N,Y
+2753971,39484,N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F,SMILES,1D,N,Y
+2753970,39484,""InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1"",InChI,1D,N,Y
+2753973,39488,MWZOULASPWUGJJ-PHXBYCTMSA-N,InChIKey,1D,N,Y
+2753974,39488,""InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17-,18+,20-/m1/s1"",InChI,1D,N,Y
+2753972,39488,CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O,SMILES,1D,N,Y
+2753997,39585,TZFNLOMSOLWIDK-JTQLQIEISA-N,InChIKey,1D,N,Y
+2753996,39585,""InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1"",InChI,1D,N,Y
+2753998,39585,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O,SMILES,1D,N,Y
+2751737,24096,[H]C(=O)[Si](C)(O)O,SMILES,1D,N,Y
+2751739,24096,DHHPRNWPVSICIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751738,24096,""InChI=1S/C2H6O3Si/c1-6(4,5)2-3/h2,4-5H,1H3"",InChI,1D,N,Y
+2751740,24130,""InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1"",InChI,1D,N,Y
+2751741,24130,CTYOUOHIEXEYAW-ACOCQKODSA-N,InChIKey,1D,N,Y
+2751742,24130,[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(C)C)O2,SMILES,1D,N,Y
+2751743,24221,""InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3"",InChI,1D,N,Y
+2751744,24221,[H]C(CO)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2751745,24221,GLZPCOQZEFWAFX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751746,24241,YPZCOEDTKIYBEB-ZVBXRXONSA-N,InChIKey,1D,N,Y
+2751748,24241,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751747,24241,""InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1"",InChI,1D,N,Y
+2751750,24722,OCN[N+]([O-])=O,SMILES,1D,N,Y
+2751749,24722,JEXGCOGOSZPCEK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751751,24722,""InChI=1S/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2"",InChI,1D,N,Y
+2751753,24729,ATRCOGLZUCICIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751752,24729,""InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)"",InChI,1D,N,Y
+2751754,24729,CN1CCCC1c1ccc(O)nc1,SMILES,1D,N,Y
+2751755,24813,OC(Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2752446,30064,N#COOC#N,SMILES,1D,N,Y
+2752450,30068,InChI=1S/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3,InChI,1D,N,Y
+2752448,30068,[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2752449,30068,RHGQHPKUDOFZPE-UHFFFAOYSA-Q,InChIKey,1D,N,Y
+2752452,30072,InChI=1S/Cr.4O/q;;3*-1,InChI,1D,N,Y
+2752451,30072,WELXZVMWQRCCSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752453,30072,[O-][Cr]([O-])([O-])=O,SMILES,1D,N,Y
+2752454,30086,O=C=C=C=O,SMILES,1D,N,Y
+2752456,30086,GNEVIACKFGQMHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752455,30086,InChI=1S/C3O2/c4-2-1-3-5,InChI,1D,N,Y
+2752457,30101,InChI=1S/H2N2/c1-2/h1H2/q-2,InChI,1D,N,Y
+2752458,30101,KWVSCDAZIIBQAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752459,30101,[H]N([H])[N--],SMILES,1D,N,Y
+2752462,30104,InChI=1S/HN2/c1-2/h1H/q-3,InChI,1D,N,Y
+2752461,30104,ZKUIGRIXKYUMMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752460,30104,[H][N-][N--],SMILES,1D,N,Y
+2752465,30109,HLAWVOWADPNAGN-BAHZUFOISA-N,InChIKey,1D,N,Y
+2752463,30109,[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C,SMILES,1D,N,Y
+2752464,30109,""InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1"",InChI,1D,N,Y
+2752466,30127,AXCBHWGTRNNXKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752467,30127,FCl=O,SMILES,1D,N,Y
+2752468,30127,InChI=1S/ClFO/c2-1-3,InChI,1D,N,Y
+2752469,30131,InChI=1S/Al.ClH/h;1H/q+1;/p-1,InChI,1D,N,Y
+2752470,30131,IZMHKHHRLNWLMK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752471,30131,[Al]Cl,SMILES,1D,N,Y
+2752472,30139,InChI=1S/Al.4H/q-1;;;;,InChI,1D,N,Y
+2752473,30139,[H][Al-]([H])([H])[H],SMILES,1D,N,Y
+2752474,30139,WVZWSVHLGBNEIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752477,30144,[Li-],SMILES,1D,N,Y
+2752476,30144,VSRVKRSRQFOUEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752475,30144,InChI=1S/Li/q-1,InChI,1D,N,Y
+2752480,30147,[Li][H+],SMILES,1D,N,Y
+2752478,30147,InChI=1S/Li.H/q+1;,InChI,1D,N,Y
+2752479,30147,HSOYNNFNUCWPIZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752482,30156,C1CN=c2ncncc2=N1,SMILES,1D,N,Y
+2752481,30156,KVDQMARGGBLIJM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752483,30156,""InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2"",InChI,1D,N,Y
+2752485,30164,OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2752486,30164,""InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+"",InChI,1D,N,Y
+2752484,30164,UPHPWXPNZIOZJL-KXXVROSKSA-N,InChIKey,1D,N,Y
+2752489,30176,[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1,SMILES,1D,N,Y
+2752487,30176,MCYPYXIRGFEFGL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752488,30176,""InChI=1S/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;"",InChI,1D,N,Y
+2752490,30183,C[Pb](C)(C)C,SMILES,1D,N,Y
+2752447,30064,InChI=1S/C2N2O2/c3-1-5-6-2-4,InChI,1D,N,Y
+2752491,30183,XOOGZRUBTYCLHG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752492,30183,InChI=1S/4CH3.Pb/h4*1H3;,InChI,1D,N,Y
+2752494,30184,c1ccc(cc1)[Pb](c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2752493,30184,InChI=1S/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;,InChI,1D,N,Y
+2752495,30184,WBJSMHDYLOJVKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752497,30198,RCJVRSBWZCNNQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752496,30198,ClOCl,SMILES,1D,N,Y
+2752498,30198,InChI=1S/Cl2O/c1-3-2,InChI,1D,N,Y
+2752499,30202,OBCUTHMOOONNBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752500,30202,""InChI=1S/F5P/c1-6(2,3,4)5"",InChI,1D,N,Y
+2752501,30202,FP(F)(F)(F)F,SMILES,1D,N,Y
+2752505,30243,InChI=1S/FO/c1-2/q+1,InChI,1D,N,Y
+2752506,30243,O=[F+],SMILES,1D,N,Y
+2752504,30243,AYDJPXZJMHGWTB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752508,30244,VMUWIFNDNXXSQA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752507,30244,InChI=1S/FO/c1-2/q-1,InChI,1D,N,Y
+2752509,30244,[O-]F,SMILES,1D,N,Y
+2752510,30259,JIHQDMXYYFUGFV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752512,30259,InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H,InChI,1D,N,Y
+2752511,30259,c1ncncn1,SMILES,1D,N,Y
+2753234,35648,""InChI=1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1"",InChI,1D,N,Y
+2753233,35648,UENROKUHQFYYJA-YJNKXOJESA-N,InChIKey,1D,N,Y
+2753236,35668,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O,SMILES,1D,N,Y
+2753238,35668,""InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1"",InChI,1D,N,Y
+2753237,35668,WYXSYVWAUAUWLD-SHUUEZRQSA-N,InChIKey,1D,N,Y
+2753241,35691,OC(=O)C1(CCC1)C(O)=O,SMILES,1D,N,Y
+2753240,35691,CCQPAEQGAVNNIA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753239,35691,""InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2753242,35704,""InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1"",InChI,1D,N,Y
+2753244,35704,CC(=O)N[C@@H](CCCCN)C(O)=O,SMILES,1D,N,Y
+2753243,35704,VEYYWZRYIYDQJM-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2753246,35784,MKGHZTWCWRGKCY-NTASLKFISA-N,InChIKey,1D,N,Y
+2753247,35784,[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C,SMILES,1D,N,Y
+2753245,35784,""InChI=1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1"",InChI,1D,N,Y
+2753253,35811,YVCUGZBVCHODNB-QXFUBDJGSA-N,InChIKey,1D,N,Y
+2753252,35811,""InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1"",InChI,1D,N,Y
+2753251,35811,CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O,SMILES,1D,N,Y
+2753256,35817,Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O,SMILES,1D,N,Y
+2753254,35817,""InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)"",InChI,1D,N,Y
+2753255,35817,XMVJITFPVVRMHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753257,35836,InChI=1S/As3/c1-2-3-1,InChI,1D,N,Y
+2753259,35836,ZBZYKQJVGNFPHH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753258,35836,[As]1[As]=[As]1,SMILES,1D,N,Y
+2753262,35863,""InChI=1S/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2"",InChI,1D,N,Y
+2753260,35863,[Na+].OC(=O)CC(S[Au])C([O-])=O,SMILES,1D,N,Y
+2753261,35863,LTEMOXGFFHXNNS-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2753264,35869,InChI=1S/As2/c1-2/q+1,InChI,1D,N,Y
+2753263,35869,[As]#[As+],SMILES,1D,N,Y
+2753265,35869,IIVCFMLFAMWTJV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753267,35874,c1cc2nccn2cn1,SMILES,1D,N,Y
+2753268,35874,PQWQQQGKMHENOC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753266,35874,InChI=1S/C6H5N3/c1-2-7-5-9-4-3-8-6(1)9/h1-5H,InChI,1D,N,Y
+2753269,35896,N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2753271,35896,""InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1"",InChI,1D,N,Y
+2753270,35896,UUZCUSQQEJSIHR-YUMQZZPRSA-N,InChIKey,1D,N,Y
+2753272,35910,OC(=O)C([*])=O,SMILES,1D,N,Y
+2753275,35916,[H]\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C,SMILES,1D,N,Y
+2753273,35916,""InChI=1S/C19H22N2/c1-3-13-11-21-9-8-19-12(2)14(13)10-17(21)18(19)20-16-7-5-4-6-15(16)19/h3-7,12,14,17H,8-11H2,1-2H3/b13-3-/t12?,14-,17+,19-/m1/s1"",InChI,1D,N,Y
+2753274,35916,LASSIAMIDDUFEO-DYAADYKJSA-N,InChIKey,1D,N,Y
+2753277,35926,""InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)"",InChI,1D,N,Y
+2753278,35926,QAMMXRHDATVZSO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753276,35926,OS(S)=O,SMILES,1D,N,Y
+2753281,35934,[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O,SMILES,1D,N,Y
+2753280,35934,""InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16-,23-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1"",InChI,1D,N,Y
+2753279,35934,IMIAGCONYJPMDY-MCLCTUEFSA-N,InChIKey,1D,N,Y
+2753284,35943,[O-]S(S)=O,SMILES,1D,N,Y
+2753282,35943,""InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1"",InChI,1D,N,Y
+2753283,35943,QAMMXRHDATVZSO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753285,36010,YCVPRTHEGLPYPB-SREVYHEPSA-N,InChIKey,1D,N,Y
+2753287,36010,""InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6-"",InChI,1D,N,Y
+2753286,36010,Oc1cc(O)cc(c1)\C=C/c1ccccc1,SMILES,1D,N,Y
+2753289,36021,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2753290,36021,ZQPPMHVWECSIRJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753288,36021,[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O,SMILES,1D,N,Y
+2754085,39931,""InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3"",InChI,1D,N,Y
+2754083,39931,Cc1cccc(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2754089,39971,""InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3"",InChI,1D,N,Y
+2754091,39971,CCP(CC)CC,SMILES,1D,N,Y
+2754090,39971,RXJKFRMDXUJTEX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754096,40035,""InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)"",InChI,1D,N,Y
+2754095,40035,XLSZMDLNRCVEIJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754097,40035,Cc1c[nH]cn1,SMILES,1D,N,Y
+2754115,40118,""InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)"",InChI,1D,N,Y
+2754113,40118,Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1,SMILES,1D,N,Y
+2754114,40118,SXDBFKLPNPUPRI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754120,40133,""InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1"",InChI,1D,N,Y
+2754121,40133,[H][C@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1,SMILES,1D,N,Y
+2754119,40133,HJORMJIFDVBMOB-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2751756,24813,""InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)"",InChI,1D,N,Y
+2751757,24813,XGILAAMKEQUXLS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751758,24814,IVYPNXXAYMYVSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751759,24814,OCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2751760,24814,""InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2"",InChI,1D,N,Y
+2751763,24928,N=C=S,SMILES,1D,N,Y
+2751761,24928,InChI=1S/CHNS/c2-1-3/h2H,InChI,1D,N,Y
+2751762,24928,GRHBQAYDJPGGLF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751765,24996,""InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1"",InChI,1D,N,Y
+2751766,24996,JVTAAEKCZFNVCJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751764,24996,CC(O)C([O-])=O,SMILES,1D,N,Y
+2751769,25001,N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2751768,25001,DOVBXGDYENZJBJ-ONMPCKGSSA-N,InChIKey,1D,N,Y
+2751767,25001,""InChI=1S/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+/m0/s1"",InChI,1D,N,Y
+2751771,25195,InChI=1S/Hg,InChI,1D,N,Y
+2751770,25195,QSHDDOUJBYECFT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751772,25195,[Hg],SMILES,1D,N,Y
+2751773,25461,""InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1"",InChI,1D,N,Y
+2751774,25461,CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O,SMILES,1D,N,Y
+2751775,25461,XKTFQMCPGMTBMD-FYHMSGCOSA-N,InChIKey,1D,N,Y
+2751777,25520,KRGPXXHMOXVMMM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751776,25520,""InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)"",InChI,1D,N,Y
+2751778,25520,NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751780,25646,C(CCCCCC)C(=O)[O-],SMILES,1D,N,Y
+2751781,25646,""InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1"",InChI,1D,N,Y
+2751779,25646,WWZKQHOCKIZLMA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751785,25698,[*]O[*],SMILES,1D,N,Y
+2751790,25956,WTIHMYOACRETPQ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2751789,25956,""InChI=1S/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2"",InChI,1D,N,Y
+2751791,25956,[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12,SMILES,1D,N,Y
+2751793,26211,GKBHKNPLNHLYHT-UNOJTMJMSA-N,InChIKey,1D,N,Y
+2751794,26211,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C,SMILES,1D,N,Y
+2751792,26211,""InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1"",InChI,1D,N,Y
+2751795,26338,O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*],SMILES,1D,N,Y
+2751796,26708,InChI=1S/Na,InChI,1D,N,Y
+2751798,26708,[Na],SMILES,1D,N,Y
+2751797,26708,KEAYESYHFKHZAL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751802,27248,[H]C(=C([H])c1c[nH]cn1)C(O)=O,SMILES,1D,N,Y
+2752514,30282,InChI=1S/H3P/h1H3/p+1,InChI,1D,N,Y
+2752515,30282,[H][P+]([H])([H])[H],SMILES,1D,N,Y
+2752517,30290,InChI=1S/Sb.3H/q+1;;;,InChI,1D,N,Y
+2752516,30290,[H][Sb+]([H])[H],SMILES,1D,N,Y
+2752518,30290,FKJVZIKVABFTKK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752513,30282,XYFCBTPGUUZFHI-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2752524,30308,N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2752523,30308,GMKMEZVLHJARHF-SYDPRGILSA-L,InChIKey,1D,N,Y
+2752522,30308,""InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5+"",InChI,1D,N,Y
+2752527,30329,ISCGOTZIVSCDBJ-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2752526,30329,Br[Au-](Br)(Br)Br,SMILES,1D,N,Y
+2752525,30329,InChI=1S/Au.4BrH/h;4*1H/q+3;;;;/p-4,InChI,1D,N,Y
+2752530,30345,C1=CC=[N](C=C1)[Cu++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1,SMILES,1D,N,Y
+2752529,30345,OGAWMRURJMDXGL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752528,30345,InChI=1S/4C5H5N.Cu/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2,InChI,1D,N,Y
+2752533,30350,""InChI=1S/C7H20N4.Cu/c8-2-6-10-4-1-5-11-7-3-9;/h10-11H,1-9H2;/q;+2"",InChI,1D,N,Y
+2752531,30350,FNSJCPAXFHHNHH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752532,30350,[Cu++].NCCNCCCNCCN,SMILES,1D,N,Y
+2752536,30373,CPZZEOWMWRFVMP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752535,30373,[H][N]([H])([H])[Ni++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H],SMILES,1D,N,Y
+2752534,30373,InChI=1S/6H3N.Ni/h6*1H3;/q;;;;;;+2,InChI,1D,N,Y
+2752539,30379,HTLPAEWBUABNNS-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2752538,30379,[Ni++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2752537,30379,""InChI=1S/C10H16N2O8.Ni/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4"",InChI,1D,N,Y
+2752541,30385,WRNLWKOMPKNQJK-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2752540,30385,""InChI=1S/2C6H15P.3BrH.Ni/c2*1-4-7(5-2)6-3;;;;/h2*4-6H2,1-3H3;3*1H;/q;;;;;+3/p-3"",InChI,1D,N,Y
+2752542,30385,CC[P-](CC)(CC)[Ni++](Br)(Br)(Br)[P-](CC)(CC)CC,SMILES,1D,N,Y
+2752543,30404,VQAGYJCYOLHZDH-ILXWUORBSA-N,InChIKey,1D,N,Y
+2752544,30404,[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2,SMILES,1D,N,Y
+2752545,30404,""InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1"",InChI,1D,N,Y
+2752548,30407,IXZNKTPIYKDIGG-REOHCLBHSA-K,InChIKey,1D,N,Y
+2752546,30407,N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2752547,30407,""InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1"",InChI,1D,N,Y
+2752550,30423,[H][Bi+]([H])[H],SMILES,1D,N,Y
+2752549,30423,MHGODZVRWHQISU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752551,30423,InChI=1S/Bi.3H/q+1;;;,InChI,1D,N,Y
+2752552,30462,[O-][Te]([O-])([O-])([O-])([O-])[O-],SMILES,1D,N,Y
+2752554,30462,""InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6"",InChI,1D,N,Y
+2752553,30462,FXADMRZICBQPQY-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2752555,30477,SITVSCPRJNYAGV-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752556,30477,""InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2"",InChI,1D,N,Y
+2752557,30477,[O-][Te]([O-])=O,SMILES,1D,N,Y
+2752559,30503,FSZJGTOCGOQRRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752558,30503,[Be+],SMILES,1D,N,Y
+2752560,30503,InChI=1S/Be/q+1,InChI,1D,N,Y
+2752561,30506,XYJSQJZDMXOLES-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753292,36022,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2753291,36022,[H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O,SMILES,1D,N,Y
+2753293,36022,CNVZJPUDSLNTQU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753296,36045,[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC,SMILES,1D,N,Y
+2753294,36045,""InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(H,21,22)"",InChI,1D,N,Y
+2753295,36045,RUDAIQLQFUMSCE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753298,36049,OUFRIWNNMFWZTM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753299,36049,""InChI=1S/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1"",InChI,1D,N,Y
+2753297,36049,[Na+].Nc1ccc(cc1)[As](O)([O-])=O,SMILES,1D,N,Y
+2753300,36057,BTBHTKZYHPDQSN-HZPDHXFCSA-N,InChIKey,1D,N,Y
+2753301,36057,[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12,SMILES,1D,N,Y
+2753302,36057,""InChI=1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1"",InChI,1D,N,Y
+2753303,36077,AGMJSPIGDFKRRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753304,36077,NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O,SMILES,1D,N,Y
+2753305,36077,""InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)"",InChI,1D,N,Y
+2753307,36081,""InChI=1S/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14?,17+,18-,19-,20-/m1/s1"",InChI,1D,N,Y
+2753306,36081,JLHICAHYXYIJFE-GELYPIRFSA-N,InChIKey,1D,N,Y
+2753308,36081,[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3,SMILES,1D,N,Y
+2753309,36090,[H]C(=Cc1ccc(O)cc1)C(O)=O,SMILES,1D,N,Y
+2753310,36090,""InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)"",InChI,1D,N,Y
+2753311,36090,NGSWKAQJJWESNS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753312,36184,[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H],SMILES,1D,N,Y
+2753314,36184,LXRYNQDTYNAGIM-FSRNCCSPSA-N,InChIKey,1D,N,Y
+2753313,36184,""InChI=1S/C20H27N/c1-11-8-19-9-14-16-18(2)4-3-5-20(16)15(19)7-12(11)6-13(19)17(20)21(14)10-18/h12-17H,1,3-10H2,2H3/t12-,13?,14-,15+,16+,17?,18-,19-,20+/m0/s1"",InChI,1D,N,Y
+2753315,36190,""InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1"",InChI,1D,N,Y
+2753316,36190,SGTUOBURCVMACZ-SEVPPISGSA-N,InChIKey,1D,N,Y
+2753317,36190,[H][C@@]1(C\C=C/CCCCC)O[C@@]1([H])\C=C\C(O)C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2753319,36202,""InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-"",InChI,1D,N,Y
+2753318,36202,CCCCC\C=C/CCCC\C=C/C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2753320,36202,MZHLWKPZCXLYSL-IJJPYCETSA-N,InChIKey,1D,N,Y
+2753323,36206,MUCMKTPAZLSKTL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753322,36206,CCCCCCCCCC(O)CC(O)=O,SMILES,1D,N,Y
+2753321,36206,""InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)"",InChI,1D,N,Y
+2753326,36238,""InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2753325,36238,RPKLZQLYODPWTM-LVVAJZGHSA-N,InChIKey,1D,N,Y
+2753324,36238,[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2753328,36257,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O,SMILES,1D,N,Y
+2753329,36257,WBWWGRHZICKQGZ-HZAMXZRMSA-M,InChIKey,1D,N,Y
+2753327,36257,""InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1"",InChI,1D,N,Y
+2753332,36263,InChI=1S/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1,InChI,1D,N,Y
+2753331,36263,NIBXJCYCRLUCEJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753330,36263,[H]O[Mo]([O-])(=O)=O,SMILES,1D,N,Y
+2753335,36319,PBTPREHATAFBEN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753334,36319,""InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2"",InChI,1D,N,Y
+2753333,36319,C(c1ccc[nH]1)c1ccc[nH]1,SMILES,1D,N,Y
+2753338,36320,""InChI=1S/C14H11N3/c1-3-11(15-7-1)9-13-5-6-14(17-13)10-12-4-2-8-16-12/h1-10,17H"",InChI,1D,N,Y
+2753336,36320,KQURRFBHIHZJDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753337,36320,C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1,SMILES,1D,N,Y
+2753341,36324,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]1CN[C@H](C2)O1,SMILES,1D,N,Y
+2753339,36324,HJCSQOSWSRPBOU-XTXNWKRWSA-N,InChIKey,1D,N,Y
+2753340,36324,""InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1"",InChI,1D,N,Y
+2753343,36327,""InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-27-12-9-23-13-15-33-29(28(23)20-27)18-21-7-10-25(11-8-21)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1"",InChI,1D,N,Y
+2753342,36327,JYUGMJOCKSHVAU-XZWHSSHBSA-N,InChIKey,1D,N,Y
+2753344,36327,[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3,SMILES,1D,N,Y
+2753350,36373,HHJUWIANJFBDHT-KOTLKJBCSA-N,InChIKey,1D,N,Y
+2754223,40407,VUNQJPPPTJIREN-CMAXTTDKSA-N,InChIKey,1D,N,Y
+2754222,40407,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O,SMILES,1D,N,Y
+2754221,40407,""InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+"",InChI,1D,N,Y
+2751807,27273,[H]O[V](=O)(O[H])O[H],SMILES,1D,N,Y
+2751806,27273,WQEVDHBJGNOKKO-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2751803,27248,""InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2751810,27371,O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751808,27371,""InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1"",InChI,1D,N,Y
+2751809,27371,IMPKVMRTXBRHRB-MBMOQRBOSA-N,InChIKey,1D,N,Y
+2751813,27373,SNPLKNRPJHDVJA-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2751812,27373,CC(C)(CO)[C@@H](O)C(=O)NCCCO,SMILES,1D,N,Y
+2751811,27373,""InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1"",InChI,1D,N,Y
+2751814,27379,""InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2751816,27379,AWLXQJGPNLCTLM-YFXOTMPNSA-N,InChIKey,1D,N,Y
+2751815,27379,[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2751818,27388,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1,SMILES,1D,N,Y
+2751819,27388,""InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1"",InChI,1D,N,Y
+2751817,27388,NHDPIYICCBKNNJ-FUEUKBNZSA-N,InChIKey,1D,N,Y
+2751822,27398,MQSRGWNVEZRLDK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751821,27398,O=CCc1c[nH]cn1,SMILES,1D,N,Y
+2751820,27398,""InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)"",InChI,1D,N,Y
+2751824,27401,""InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)"",InChI,1D,N,Y
+2751823,27401,FHSUFDYFOHSYHI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751825,27401,CCC(=O)CC(O)=O,SMILES,1D,N,Y
+2751826,27413,NCCC#N,SMILES,1D,N,Y
+2751827,27413,""InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2"",InChI,1D,N,Y
+2751828,27413,AGSPXMVUFBBBMO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751831,27415,""InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3"",InChI,1D,N,Y
+2751830,27415,CC(C)Cc1ccc(cc1)C(C)C#N,SMILES,1D,N,Y
+2751829,27415,PKQKHWNHCKNYSW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751834,27417,URLKBWYHVLBVBO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751833,27417,""InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3"",InChI,1D,N,Y
+2751832,27417,Cc1ccc(C)cc1,SMILES,1D,N,Y
+2751835,27452,C=Cc1ccccc1,SMILES,1D,N,Y
+2751836,27452,""InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2"",InChI,1D,N,Y
+2751837,27452,PPBRXRYQALVLMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751839,27460,COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O,SMILES,1D,N,Y
+2751838,27460,""InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m0/s1"",InChI,1D,N,Y
+2751840,27460,RHMGJTZOFARRHB-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2751841,27478,""InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1"",InChI,1D,N,Y
+2751843,27478,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1,SMILES,1D,N,Y
+2751842,27478,CVBMAZKKCSYWQR-WCGOZPBSSA-N,InChIKey,1D,N,Y
+2751846,27479,""InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H"",InChI,1D,N,Y
+2751845,27479,Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O,SMILES,1D,N,Y
+2751844,27479,ZCTNPCRBEWXCGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751849,27527,PYZZIILDSAJNLZ-QZNPSGCDSA-N,InChIKey,1D,N,Y
+2751848,27527,""InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2751847,27527,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751852,27537,CPSDNAXXKWVYIY-NTLMCJQISA-N,InChIKey,1D,N,Y
+2751850,27537,""InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2751851,27537,CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2751853,27554,QIGJYVCQYDKYDW-WPMDEUETSA-N,InChIKey,1D,N,Y
+2751854,27554,""InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1"",InChI,1D,N,Y
+2751855,27554,OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751857,27568,[Se],SMILES,1D,N,Y
+2751804,27248,LOIYMIARKYCTBW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751805,27273,InChI=1S/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3,InChI,1D,N,Y
+2752562,30506,[Be-][H],SMILES,1D,N,Y
+2752563,30506,InChI=1S/Be.H/q-1;,InChI,1D,N,Y
+2752566,30507,UQUPGRNSXINWBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752564,30507,FS(F)(F)#N,SMILES,1D,N,Y
+2752565,30507,""InChI=1S/F3NS/c1-5(2,3)4"",InChI,1D,N,Y
+2752567,30511,InChI=1S/Mo/q+5,InChI,1D,N,Y
+2752568,30511,UMOJXGMTIHBUTN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752569,30511,[Mo+5],SMILES,1D,N,Y
+2752572,30525,InChI=1S/3Li.N,InChI,1D,N,Y
+2752570,30525,IDBFBDSKYCUNPW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752571,30525,[Li]N([Li])[Li],SMILES,1D,N,Y
+2752574,30550,CULSIAXQVSZNSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752573,30550,InChI=1S/Ge/q+4,InChI,1D,N,Y
+2752575,30550,[Ge+4],SMILES,1D,N,Y
+2752578,30565,[H][Pb+]([H])[H],SMILES,1D,N,Y
+2752576,30565,InChI=1S/Pb.3H/q+1;;;,InChI,1D,N,Y
+2752577,30565,NXRLSVFTIJTCNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752579,30586,FVBUAEGBCNSCDD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752581,30586,InChI=1S/Si/q-4,InChI,1D,N,Y
+2752580,30586,[Si-4],SMILES,1D,N,Y
+2752584,30588,LIVNPJMFVYWSIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752583,30588,InChI=1S/OSi/c1-2,InChI,1D,N,Y
+2752582,30588,[O+]#[Si-],SMILES,1D,N,Y
+2752587,30617,[Mg++].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2752585,30617,""InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-4/t4-,6-,7-,10-;/m1./s1"",InChI,1D,N,Y
+2752586,30617,CYYJCOXYBYJLIK-MCDZGGTQSA-J,InChIKey,1D,N,Y
+2752589,30619,""InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1"",InChI,1D,N,Y
+2752588,30619,YXBIPIDDNARELO-KKNVGXODSA-L,InChIKey,1D,N,Y
+2752590,30619,COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC(O)=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61,SMILES,1D,N,Y
+2752591,30687,SYQBFIAQOQZEGI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752592,30687,InChI=1S/Os,InChI,1D,N,Y
+2752593,30687,[Os],SMILES,1D,N,Y
+2752596,30715,F[Mo](F)(F)(F)=S,SMILES,1D,N,Y
+2752594,30715,InChI=1S/4FH.Mo.S/h4*1H;;/q;;;;+4;/p-4,InChI,1D,N,Y
+2752595,30715,UZGZZKHMWOJZSQ-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2752599,30737,InChI=1S/CCl3/c2-1(3)4,InChI,1D,N,Y
+2752598,30737,Cl[C](Cl)Cl,SMILES,1D,N,Y
+2752597,30737,ZBZJXHCVGLJWFG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752601,30738,XEYMPZDIHJESAH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752600,30738,CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45,SMILES,1D,N,Y
+2752602,30738,""InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;"",InChI,1D,N,Y
+2752604,30739,GJFIEPAJMYPAGC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752603,30739,""InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;"",InChI,1D,N,Y
+2752605,30739,CC12C3C4C5C1[Fe]23451234C5C1C2C3(C)C45,SMILES,1D,N,Y
+2752607,30751,BDAGIHXWWSANSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752606,30751,[H]C(O)=O,SMILES,1D,N,Y
+2752608,30751,""InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)"",InChI,1D,N,Y
+2752611,30764,OC(=O)c1cccc(O)c1,SMILES,1D,N,Y
+2752610,30764,IJFXRHURBJZNAO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752609,30764,""InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)"",InChI,1D,N,Y
+2752614,30765,OCC(C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2752613,30765,""InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)"",InChI,1D,N,Y
+2752612,30765,JACRWUWPXAESPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752615,30791,Cl[Mo](Cl)(Cl)(Cl)([N]1=CC=CC=C1)[N]1=CC=CC=C1,SMILES,1D,N,Y
+2752616,30791,InChI=1S/2C5H5N.4ClH.Mo/c2*1-2-4-6-5-3-1;;;;;/h2*1-5H;4*1H;/q;;;;;;+4/p-4,InChI,1D,N,Y
+2752617,30791,IXMZHCWKRBEVLI-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2752619,30799,""InChI=1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2753348,36373,""InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1"",InChI,1D,N,Y
+2753349,36373,[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC,SMILES,1D,N,Y
+2753352,36377,""InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+"",InChI,1D,N,Y
+2753351,36377,[H]\C(c1ccc[nH]1)=C1\C=CC=N\1,SMILES,1D,N,Y
+2753353,36377,OVTCUIZCVUGJHS-VQHVLOKHSA-N,InChIKey,1D,N,Y
+2753355,36386,JXTHNDFMNIQAHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753354,36386,""InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)"",InChI,1D,N,Y
+2753356,36386,OC(=O)C(Cl)Cl,SMILES,1D,N,Y
+2753358,36447,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(C)C,SMILES,1D,N,Y
+2753357,36447,SKLKAEFXBVWMJP-IIPHORNXSA-M,InChIKey,1D,N,Y
+2753359,36447,""InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1"",InChI,1D,N,Y
+2753360,36453,ODBLHEXUDAPZAU-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2753362,36453,""InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2"",InChI,1D,N,Y
+2753361,36453,[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2753364,36482,ZRLNBWWGLOPJIC-PYQRSULMSA-N,InChIKey,1D,N,Y
+2753363,36482,[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C,SMILES,1D,N,Y
+2753365,36482,""InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1"",InChI,1D,N,Y
+2753366,36496,NFLGAXVYCFJBMK-IUCAKERBSA-N,InChIKey,1D,N,Y
+2753368,36496,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1"",InChI,1D,N,Y
+2753367,36496,CC(C)[C@@H]1CC[C@H](C)CC1=O,SMILES,1D,N,Y
+2753372,36531,""InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-"",InChI,1D,N,Y
+2753371,36531,OC(=O)C(\Cl)=C/C(Cl)=C(/Cl)C([O-])=O,SMILES,1D,N,Y
+2753370,36531,AHDWVTPNJCBFTN-TZFCGSKZSA-M,InChIKey,1D,N,Y
+2753373,36547,""InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1"",InChI,1D,N,Y
+2753374,36547,[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2,SMILES,1D,N,Y
+2753375,36547,GZHFBZCDMVGRTI-HROONELDSA-N,InChIKey,1D,N,Y
+2753378,36552,""InChI=1S/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1"",InChI,1D,N,Y
+2753376,36552,[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C,SMILES,1D,N,Y
+2753377,36552,YDDRLCGKYATUCE-UTBISNFYSA-N,InChIKey,1D,N,Y
+2753380,36573,InChI=1S/2CN.Hg/c2*1-2;,InChI,1D,N,Y
+2753379,36573,FQGYCXFLEQVDJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753381,36573,N#C[Hg]C#N,SMILES,1D,N,Y
+2753382,36574,GWMSFRRMDITVNA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753383,36574,InChI=1S/Hg.2H3N/h;2*1H3/q+2;;,InChI,1D,N,Y
+2753384,36574,[H][N]([H])([H])[Hg++][N]([H])([H])[H],SMILES,1D,N,Y
+2753385,36580,InChI=1S/C3H6S/c1-3(2)4/h1-2H3,InChI,1D,N,Y
+2753386,36580,CC(C)=S,SMILES,1D,N,Y
+2753387,36580,JTNXQVCPQMQLHK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753388,36581,CCC(C)=S,SMILES,1D,N,Y
+2754039,39731,""InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1"",InChI,1D,N,Y
+2754038,39731,O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2754040,39731,XPYBSIWDXQFNMH-PYWDMBMJSA-N,InChIKey,1D,N,Y
+2751858,27568,BUGBHKTXTAQXES-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751856,27568,InChI=1S/Se,InChI,1D,N,Y
+2751861,27595,""InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1"",InChI,1D,N,Y
+2751859,27595,CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2751860,27595,PXGPLTODNUVGFL-ZWAKLXPCSA-N,InChIKey,1D,N,Y
+2751862,27622,CGQCWMIAEPEHNQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751864,27622,""InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1"",InChI,1D,N,Y
+2751863,27622,COc1cc(ccc1O)C(O)C([O-])=O,SMILES,1D,N,Y
+2751865,27626,""InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)"",InChI,1D,N,Y
+2751867,27626,HRXJCQXGAHSUJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751866,27626,OC(=O)C1=NCCSC1,SMILES,1D,N,Y
+2751869,27637,RGHMISIYKIHAJW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751870,27637,OC(C(O)=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2751868,27637,""InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)"",InChI,1D,N,Y
+2751871,27650,""InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1"",InChI,1D,N,Y
+2751872,27650,Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2751873,27650,ZAOGJXDWOQXFBW-FGRDXJNISA-N,InChIKey,1D,N,Y
+2751876,27668,IJFLXRCJWPKGKJ-LXIXEQKWSA-N,InChIKey,1D,N,Y
+2751875,27668,""InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1"",InChI,1D,N,Y
+2751874,27668,CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2751878,27684,""InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1"",InChI,1D,N,Y
+2751877,27684,XEBWQGVWTUSTLN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751879,27684,CC(=O)O[Hg]c1ccccc1,SMILES,1D,N,Y
+2751882,27698,LEONUFNNVUYDNQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751880,27698,InChI=1S/V,InChI,1D,N,Y
+2751881,27698,[V],SMILES,1D,N,Y
+2751883,27700,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*],SMILES,1D,N,Y
+2751885,27721,MBCVYCOKMMMWLX-YYMFEJJQSA-N,InChIKey,1D,N,Y
+2751884,27721,CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2751886,27721,""InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/m1/s1"",InChI,1D,N,Y
+2751889,27726,Nc1nc(N)nc(Cl)n1,SMILES,1D,N,Y
+2751888,27726,""InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)"",InChI,1D,N,Y
+2751887,27726,FVFVNNKYKYZTJU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751892,27740,CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2751891,27740,HRQKOYFGHJYEFS-BXOLYSJBSA-N,InChIKey,1D,N,Y
+2751890,27740,""InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+"",InChI,1D,N,Y
+2751894,27742,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O,SMILES,1D,N,Y
+2751895,27742,""InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1"",InChI,1D,N,Y
+2751893,27742,OXFPYCSNYOFUCH-KQBHUUJHSA-N,InChIKey,1D,N,Y
+2751896,27761,OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751898,27761,ZKSZEJFBGODIJW-YOVYLDAJSA-N,InChIKey,1D,N,Y
+2751897,27761,""InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1"",InChI,1D,N,Y
+2752618,30799,BLNNXYDKWOJQGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752621,30800,OC(=O)c1ccccc1C([O-])=O,SMILES,1D,N,Y
+2752623,30800,""InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2752624,30801,KKEYFWRCBNTPAC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752620,30799,OC(=O)C(=O)C(=O)C(O)=O,SMILES,1D,N,Y
+2752626,30801,""InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2752625,30801,OC(=O)c1ccc(cc1)C([O-])=O,SMILES,1D,N,Y
+2752628,30802,OC(=O)c1cccc(c1)C(O)=O,SMILES,1D,N,Y
+2752629,30802,QQVIHTHCMHWDBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752627,30802,""InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2752632,30811,InChI=1S/4ClH.Fe/h4*1H;/q;;;;+3/p-4,InChI,1D,N,Y
+2752630,30811,HCQLFHJKDCJBSQ-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2752631,30811,Cl[Fe-](Cl)(Cl)Cl,SMILES,1D,N,Y
+2752634,30814,OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,SMILES,1D,N,Y
+2752633,30814,COVFEVWNJUOYRL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752635,30814,""InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)"",InChI,1D,N,Y
+2752637,30829,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+"",InChI,1D,N,Y
+2752636,30829,C(=O)(CCCC/C=C/CCCCCCCCCCC)O,SMILES,1D,N,Y
+2752638,30829,CNVZJPUDSLNTQU-OUKQBFOZSA-N,InChIKey,1D,N,Y
+2752622,30800,XNGIFLGASWRNHJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752641,30838,C(C(CC(O)=O)=C)(O)=O,SMILES,1D,N,Y
+2752640,30838,""InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2752639,30838,LVHBHZANLOWSRM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752647,30853,""InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1"",InChI,1D,N,Y
+2752646,30853,[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O,SMILES,1D,N,Y
+2752645,30853,MPDGHEJMBKOTSU-YKLVYJNSSA-N,InChIKey,1D,N,Y
+2752648,30863,OC(=O)c1nc(=O)[nH]c(=O)[nH]1,SMILES,1D,N,Y
+2752649,30863,""InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)"",InChI,1D,N,Y
+2752650,30863,RYYCJUAHISIHTL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752653,30866,OC(=O)[C@H]1CC(=O)NC(=O)N1,SMILES,1D,N,Y
+2752652,30866,""InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m1/s1"",InChI,1D,N,Y
+2752651,30866,UFIVEPVSAGBUSI-UWTATZPHSA-N,InChIKey,1D,N,Y
+2752656,30886,LJJHXRRUVASJDX-YPNJUMGQSA-N,InChIKey,1D,N,Y
+2752654,30886,C\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12,SMILES,1D,N,Y
+2752655,30886,""InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1"",InChI,1D,N,Y
+2752659,30897,""InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m1/s1"",InChI,1D,N,Y
+2752657,30897,ODBLHEXUDAPZAU-VVJJHMBFSA-K,InChIKey,1D,N,Y
+2752658,30897,O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2752662,30903,OEJZZCGRGVFWHK-WVZVXSGGSA-N,InChIKey,1D,N,Y
+2752661,30903,""InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1"",InChI,1D,N,Y
+2752660,30903,O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2752665,30960,Cc1ncc(C([O-])=O)c(CO)c1O,SMILES,1D,N,Y
+2752663,30960,""InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1"",InChI,1D,N,Y
+2752664,30960,VJZTVPVXKYQRJZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752666,30970,N1C=C1,SMILES,1D,N,Y
+2752667,30970,InChI=1S/C2H3N/c1-2-3-1/h1-3H,InChI,1D,N,Y
+2752668,30970,ZHKJHQBOAJQXQR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752669,30981,JWFRNGYBHLBCMB-NGJCXOISSA-N,InChIKey,1D,N,Y
+2752670,30981,""InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1"",InChI,1D,N,Y
+2752671,30981,C[C@@H](O)[C@@H](O)[C@@H](O)CC=O,SMILES,1D,N,Y
+2752674,30991,[H][N]1([H])CC[N]([H])([H])[Fe+3]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H],SMILES,1D,N,Y
+2752672,30991,NLOZXXSIEHRGPX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752673,30991,InChI=1S/3C2H8N2.Fe/c3*3-1-2-4;/h3*1-4H2;/q;;;+3,InChI,1D,N,Y
+2752676,31002,""InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1"",InChI,1D,N,Y
+2752675,31002,C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2752677,31002,UTOPWMOLSKOLTQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752678,31009,XMHIUKTWLZUKEX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752679,31009,CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2752680,31009,""InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)"",InChI,1D,N,Y
+2752682,31121,O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2752681,31121,""InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1"",InChI,1D,N,Y
+2752683,31121,HWGACSBPJIKSNP-KMKFZPLVSA-O,InChIKey,1D,N,Y
+2753390,36581,""InChI=1S/C4H8S/c1-3-4(2)5/h3H2,1-2H3"",InChI,1D,N,Y
+2753393,36605,InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,InChI,1D,N,Y
+2753392,36605,O=C1OC(=O)c2ccccc12,SMILES,1D,N,Y
+2753391,36605,LGRFSURHDFAFJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753396,36627,InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H,InChI,1D,N,Y
+2753395,36627,VSOSXKMEQPYESP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753394,36627,c1cnc2ccncc2c1,SMILES,1D,N,Y
+2753397,36633,CXBNMPMLFONTPO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753399,36633,""InChI=1S/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3"",InChI,1D,N,Y
+2753398,36633,CC(=O)OC(=O)c1ccccc1,SMILES,1D,N,Y
+2753402,36641,InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H,InChI,1D,N,Y
+2753400,36641,C1=CC2N=CN=C2C=C1,SMILES,1D,N,Y
+2753389,36581,OMNLPAKGAQSUGE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753401,36641,VRKAZVNMMPXRKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753405,36645,""InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2"",InChI,1D,N,Y
+2753404,36645,C1C=CN2C=CC=CC2=C1,SMILES,1D,N,Y
+2753403,36645,MHBPDRSACQBQET-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753406,36647,ZHDLAGPONFNQMZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753408,36647,CC(C)c1ccc(C([O-])=O)c(O)c1O,SMILES,1D,N,Y
+2753407,36647,""InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1"",InChI,1D,N,Y
+2753409,36659,JVGVDSSUAVXRDY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753411,36659,OC(Cc1ccc(O)cc1)C([O-])=O,SMILES,1D,N,Y
+2753410,36659,""InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1"",InChI,1D,N,Y
+2753414,36691,""InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-"",InChI,1D,N,Y
+2753412,36691,ODQWQRRAPPTVAG-BOPFTXTBSA-N,InChIKey,1D,N,Y
+2753413,36691,CN(C)CC\C=C1\c2ccccc2COc2ccccc12,SMILES,1D,N,Y
+2753415,36702,C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O,SMILES,1D,N,Y
+2753419,36723,MASCESDECGBIBB-FSHQYNQFSA-N,InChIKey,1D,N,Y
+2753418,36723,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@@H](C)O,SMILES,1D,N,Y
+2753417,36723,""InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1"",InChI,1D,N,Y
+2753421,36729,""InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1"",InChI,1D,N,Y
+2753422,36729,RWBRUCCWZPSBFC-SJOKZOANSA-N,InChIKey,1D,N,Y
+2753420,36729,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O,SMILES,1D,N,Y
+2753425,36732,""InChI=1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,13,20-22H,11-12H2"",InChI,1D,N,Y
+2753424,36732,[H]C(c1ccc(Cc2ccc[nH]2)[nH]1)=C1C=CC(Cc2ccc[nH]2)=N1,SMILES,1D,N,Y
+2753423,36732,AWZAJKCMZKXLPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753427,36754,""InChI=1S/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3"",InChI,1D,N,Y
+2753426,36754,HFHBKDQLMMKJAY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753428,36754,CC(C)C1CCC2(C1)C(C)CCCC2C,SMILES,1D,N,Y
+2753429,36771,[CH+]1C=CC=C1,SMILES,1D,N,Y
+2753430,36771,VOYNOJWTOMQQAS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753431,36771,InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q+1,InChI,1D,N,Y
+2753432,36776,""InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1"",InChI,1D,N,Y
+2753434,36776,CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O,SMILES,1D,N,Y
+2753433,36776,UDIUFGIXIGLRSM-LHLIQPBNSA-N,InChIKey,1D,N,Y
+2753435,36912,JWMKWLJGSKAGLH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753437,36912,InChI=1S/Se8/c1-2-4-6-8-7-5-3-1,InChI,1D,N,Y
+2753436,36912,[Se]1[Se][Se][Se][Se][Se][Se][Se]1,SMILES,1D,N,Y
+2753438,36923,InChI=1S/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2,InChI,1D,N,Y
+2753439,36923,[H]O[Sb]([O-])(=O)O[H],SMILES,1D,N,Y
+2753440,36923,JCPLSHWCQUYGTN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2753441,36928,InChI=1S/C/i1+1,InChI,1D,N,Y
+2753442,36928,OKTJSMMVPCPJKN-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2753443,36928,[13C],SMILES,1D,N,Y
+2753445,36930,InChI=1S/C/i1-2,InChI,1D,N,Y
+2753446,36930,[10C],SMILES,1D,N,Y
+2753444,36930,OKTJSMMVPCPJKN-YPZZEJLDSA-N,InChIKey,1D,N,Y
+2753448,36931,[12C],SMILES,1D,N,Y
+2753449,36931,InChI=1S/C/i1+0,InChI,1D,N,Y
+2753447,36931,OKTJSMMVPCPJKN-IGMARMGPSA-N,InChIKey,1D,N,Y
+2753452,36966,SC(S)=O,SMILES,1D,N,Y
+2753451,36966,SKOLWUPSYHWYAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753450,36966,""InChI=1S/CH2OS2/c2-1(3)4/h(H2,2,3,4)"",InChI,1D,N,Y
+2753453,37030,CCCC(=O)CC([O-])=O,SMILES,1D,N,Y
+2753454,37030,""InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1"",InChI,1D,N,Y
+2753455,37030,BDCLDNALSPBWPQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753458,37085,[H][C@@]12NC(=O)N[C@@]1([H])NC(=O)N2,SMILES,1D,N,Y
+2753456,37085,VPVSTMAPERLKKM-IJWZVTFUSA-N,InChIKey,1D,N,Y
+2753457,37085,""InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2-"",InChI,1D,N,Y
+2753461,37091,""InChI=1S/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H"",InChI,1D,N,Y
+2753459,37091,Oc1ccc2cc3ccccc3cc2c1,SMILES,1D,N,Y
+2753460,37091,BQBWUVWMUXGILF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753463,37099,CCCCC[C@@H](O)CC(O)=O,SMILES,1D,N,Y
+2753464,37099,""InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1"",InChI,1D,N,Y
+2753462,37099,NDPLAKGOSZHTPH-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2751102,16643,CSCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2751104,16643,""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"",InChI,1D,N,Y
+2751103,16643,FFEARJCKVFRZRR-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2751107,16650,""InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1"",InChI,1D,N,Y
+2751105,16650,LFTYTUAZOPRMMI-LDDHHVEYSA-N,InChIKey,1D,N,Y
+2751106,16650,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2751108,16659,""InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1"",InChI,1D,N,Y
+2751110,16659,RBNPOMFGQQGHHO-UWTATZPHSA-M,InChIKey,1D,N,Y
+2751109,16659,OC[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2751113,16666,FPWMCUPFBRFMLH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751111,16666,OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O,SMILES,1D,N,Y
+2751112,16666,""InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)"",InChI,1D,N,Y
+2751115,16668,""InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)"",InChI,1D,N,Y
+2751114,16668,VVIUBCNYACGLLV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751116,16668,NCCS(O)=O,SMILES,1D,N,Y
+2751122,16685,""InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)"",InChI,1D,N,Y
+2751121,16685,[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O,SMILES,1D,N,Y
+2751120,16685,ATWKTZAAIUROID-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751124,16695,O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2751125,16695,DJJCXFVJDGTHFX-XVFCMESISA-N,InChIKey,1D,N,Y
+2751123,16695,""InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2751127,16702,OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751126,16702,""InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1"",InChI,1D,N,Y
+2751128,16702,PRDZVHCOEWJPOB-IVMDWMLBSA-N,InChIKey,1D,N,Y
+2751129,16708,GFFGJBXGBJISGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751131,16708,""InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)"",InChI,1D,N,Y
+2751130,16708,Nc1ncnc2[nH]cnc12,SMILES,1D,N,Y
+2751132,16711,""InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2"",InChI,1D,N,Y
+2751133,16711,QAPQYLWHUDXNHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751134,16711,[H]C(=O)C#CCO,SMILES,1D,N,Y
+2751136,16718,COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O,SMILES,1D,N,Y
+2751137,16718,""InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1"",InChI,1D,N,Y
+2751135,16718,BHLYRWXGMIUIHG-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2751140,16746,Oc1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2751138,16746,RDJUHLUBPADHNP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751139,16746,""InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H"",InChI,1D,N,Y
+2751141,16753,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,SMILES,1D,N,Y
+2751143,16753,ZNXZGRMVNNHPCA-VIFPVBQESA-N,InChIKey,1D,N,Y
+2751142,16753,""InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1"",InChI,1D,N,Y
+2751145,16760,Oc1ccc2ccc3ccccc3c2c1O,SMILES,1D,N,Y
+2751144,16760,RLZZZVKAURTHCP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751146,16760,""InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H"",InChI,1D,N,Y
+2751147,16769,""InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1"",InChI,1D,N,Y
+2751149,16769,COJBGNAUUSNXHX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751148,16769,NC(=O)CCC(=O)C([O-])=O,SMILES,1D,N,Y
+2751152,16770,C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751150,16770,DEGCDQUOHKYOQM-WDSKDSINSA-N,InChIKey,1D,N,Y
+2751151,16770,""InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1"",InChI,1D,N,Y
+2751154,16786,COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1,SMILES,1D,N,Y
+2751153,16786,WQCJOKYOIJVEFN-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2751155,16786,""InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1"",InChI,1D,N,Y
+2751899,27762,""InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1"",InChI,1D,N,Y
+2751901,27762,BERBFZCUSMQABM-IEXPHMLFSA-N,InChIKey,1D,N,Y
+2751900,27762,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO,SMILES,1D,N,Y
+2751903,27768,""InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2751902,27768,[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C,SMILES,1D,N,Y
+2751904,27768,LFWLQMQUJQUZBD-TYHLISGHSA-N,InChIKey,1D,N,Y
+2751907,27771,[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H],SMILES,1D,N,Y
+2751905,27771,QQIVKFZWLZJXJT-DNKQKWOHSA-N,InChIKey,1D,N,Y
+2751906,27771,""InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1"",InChI,1D,N,Y
+2751910,27775,QCICUPZZLIQAPA-XPWFQUROSA-N,InChIKey,1D,N,Y
+2751908,27775,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751909,27775,""InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1"",InChI,1D,N,Y
+2751911,27779,COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC,SMILES,1D,N,Y
+2751913,27779,""InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1"",InChI,1D,N,Y
+2751912,27779,DDUHZTYCFQRHIY-RBHXEPJQSA-N,InChIKey,1D,N,Y
+2751915,27781,""InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-"",InChI,1D,N,Y
+2751914,27781,CCCC\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2751916,27781,YWWVWXASSLXJHU-WAYWQWQTSA-N,InChIKey,1D,N,Y
+2751917,27839,NSTREUWFTAOOKS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751918,27839,[O-]C(=O)c1ccccc1F,SMILES,1D,N,Y
+2751919,27839,""InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1"",InChI,1D,N,Y
+2751920,27856,""InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)"",InChI,1D,N,Y
+2751921,27856,DLFVBJFMPXGRIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751922,27856,CC(N)=O,SMILES,1D,N,Y
+2751923,27869,""InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)"",InChI,1D,N,Y
+2751925,27869,FOCAUTSVDIKZOP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751924,27869,OC(=O)CCl,SMILES,1D,N,Y
+2751927,27878,""InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2"",InChI,1D,N,Y
+2751928,27878,JBIJLHTVPXGSAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751926,27878,Nc1ccc2ccccc2c1,SMILES,1D,N,Y
+2751929,27887,O[C@H]1[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[*])[C@@H]1O,SMILES,1D,N,Y
+2751935,27898,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751934,27898,""InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1"",InChI,1D,N,Y
+2751933,27898,RAHCBDLMLRVOBZ-KMLVFDMGSA-O,InChIKey,1D,N,Y
+2751936,27915,""InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)"",InChI,1D,N,Y
+2751937,27915,JDSHMPZPIAZGSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751938,27915,Nc1nc(N)nc(N)n1,SMILES,1D,N,Y
+2751939,27938,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O,SMILES,1D,N,Y
+2751942,27956,""InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1"",InChI,1D,N,Y
+2751941,27956,[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO,SMILES,1D,N,Y
+2751940,27956,SBJKKFFYIZUCET-JLAZNSOCSA-N,InChIKey,1D,N,Y
+2751945,27958,ZPUCINDJVBIVPJ-LJISPDSOSA-N,InChIKey,1D,N,Y
+2751944,27958,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C,SMILES,1D,N,Y
+2751943,27958,""InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1"",InChI,1D,N,Y
+2751948,27963,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2752686,31169,""InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)"",InChI,1D,N,Y
+2752688,31205,""InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)"",InChI,1D,N,Y
+2752689,31205,CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O,SMILES,1D,N,Y
+2752687,31205,SGRYPYWGNKJSDL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752691,31228,[H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23.[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23,SMILES,1D,N,Y
+2752690,31228,CXWQXGNFZLHLHQ-DPFCLETOSA-N,InChIKey,1D,N,Y
+2752692,31228,""InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1"",InChI,1D,N,Y
+2752694,31236,CEUORZQYGODEFX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752695,31236,ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3CCC(=O)NC3=C2)CC1,SMILES,1D,N,Y
+2752693,31236,""InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)"",InChI,1D,N,Y
+2752698,31338,InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2,InChI,1D,N,Y
+2752696,31338,WGEFECGEFUFIQW-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752697,31338,[Ca++].[Br-].[Br-],SMILES,1D,N,Y
+2752699,31368,""InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1"",InChI,1D,N,Y
+2752701,31368,O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O,SMILES,1D,N,Y
+2752700,31368,LRAJHPGSGBRUJN-OMIVUECESA-N,InChIKey,1D,N,Y
+2752702,31442,O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2752704,31442,""InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1"",InChI,1D,N,Y
+2752703,31442,ROQLTZUOXIQBDO-JZWLZXDTSA-O,InChIKey,1D,N,Y
+2752705,31464,""InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2752707,31464,VGYGUKCLUFVVQO-VPENINKCSA-N,InChIKey,1D,N,Y
+2752684,31169,GXPIUNZCALHVBA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752706,31464,O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1,SMILES,1D,N,Y
+2752709,31536,""InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1"",InChI,1D,N,Y
+2752708,31536,Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1,SMILES,1D,N,Y
+2752710,31536,XQSPYNMVSIKCOC-NTSWFWBYSA-N,InChIKey,1D,N,Y
+2752711,31547,""InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1"",InChI,1D,N,Y
+2752685,31169,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1,SMILES,1D,N,Y
+2752713,31547,JUKPWJGBANNWMW-VWBFHTRKSA-N,InChIKey,1D,N,Y
+2752712,31547,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13,SMILES,1D,N,Y
+2752714,31601,SGZRQMALQBXAIQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752716,31601,""InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H"",InChI,1D,N,Y
+2752715,31601,Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,SMILES,1D,N,Y
+2752717,31718,""InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)"",InChI,1D,N,Y
+2752719,31718,CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I,SMILES,1D,N,Y
+2752718,31718,TYYBFXNZMFNZJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752721,31731,""InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1"",InChI,1D,N,Y
+2752722,31731,XXUPXHKCPIKWLR-JHUOEJJVSA-N,InChIKey,1D,N,Y
+2752720,31731,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C,SMILES,1D,N,Y
+2752725,31747,[H]C(=O)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2752723,31747,""InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1"",InChI,1D,N,Y
+2752724,31747,FOEXHEVNPRRHDY-SLPGGIOYSA-N,InChIKey,1D,N,Y
+2752728,31767,GUWSLQUAAYEZAF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752727,31767,CC1=[O][Pb]2(O1)OC(C)=[O]2,SMILES,1D,N,Y
+2752726,31767,""InChI=1S/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2"",InChI,1D,N,Y
+2752731,31842,""InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)"",InChI,1D,N,Y
+2752730,31842,ANUCDXCTICZJRH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752729,31842,CC1COC2(N1CC(=O)Nc1ccc(Cl)cc21)c1ccccc1Cl,SMILES,1D,N,Y
+2752732,31843,""InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H"",InChI,1D,N,Y
+2752733,31843,[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21,SMILES,1D,N,Y
+2752734,31843,YNPFMWCWRVTGKJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752737,31958,JKZMYBLUKAMPKM-XUXIUFHCSA-N,InChIKey,1D,N,Y
+2752736,31958,""InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1"",InChI,1D,N,Y
+2752735,31958,[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12,SMILES,1D,N,Y
+2752739,31987,ORMNNUPLFAPCFD-DVLYDCSHSA-M,InChIKey,1D,N,Y
+2753465,37100,""InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1"",InChI,1D,N,Y
+2753467,37100,NDPLAKGOSZHTPH-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2753466,37100,CCCCC[C@H](O)CC(O)=O,SMILES,1D,N,Y
+2753468,37155,[H]C(=C([H])C([O-])=O)C(O)=O,SMILES,1D,N,Y
+2753469,37155,VZCYOOQTPOCHFL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753470,37155,""InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1"",InChI,1D,N,Y
+2753475,37179,C1C=C[As]=C1,SMILES,1D,N,Y
+2753476,37179,WOPPANRSKRFKTL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753477,37179,""InChI=1S/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2"",InChI,1D,N,Y
+2753480,37243,HRLYFPKUYKFYJE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753479,37243,[O-][Re]([O-])(=O)=O,SMILES,1D,N,Y
+2753478,37243,InChI=1S/4O.Re/q;;2*-1;,InChI,1D,N,Y
+2753481,37269,InChI=1S/Ce.6NO3/c;6*2-1(3)4/q+4;6*-1,InChI,1D,N,Y
+2753482,37269,MXUQWOBUXGXBDB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753483,37269,O=N1=[O][Ce--]23456789%10(O1)ON(=O)=[O]2.O=N(O3)=[O]4.O=N(O5)=[O]6.O=N(O7)=[O]8.O=N(O9)=[O]%10,SMILES,1D,N,Y
+2753484,37287,NJOIWWRMLFSDTM-SECBINFHSA-N,InChIKey,1D,N,Y
+2753485,37287,""InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1"",InChI,1D,N,Y
+2753486,37287,CC(=C)[C@H](CCC(C)=O)CC(O)=O,SMILES,1D,N,Y
+2753489,37288,Cl[Gd](Cl)Cl,SMILES,1D,N,Y
+2753487,37288,InChI=1S/3ClH.Gd/h3*1H;/q;;;+3/p-3,InChI,1D,N,Y
+2753488,37288,MEANOSLIBWSCIT-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2753492,37319,VHTQQDXPNUTMNB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751156,16787,""InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1"",InChI,1D,N,Y
+2751157,16787,O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O,SMILES,1D,N,Y
+2751158,16787,AIQDYKMWENWVQJ-QIUUJYRFSA-N,InChIKey,1D,N,Y
+2751161,16793,InChI=1S/Hg/q+2,InChI,1D,N,Y
+2751159,16793,BQPIGGFYSBELGY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751160,16793,[Hg++],SMILES,1D,N,Y
+2751163,16810,""InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2751162,16810,[O-]C(=O)CCC(=O)C([O-])=O,SMILES,1D,N,Y
+2751164,16810,KPGXRSRHYNQIFN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2751166,16830,BAVYZALUXZFZLV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751165,16830,""InChI=1S/CH5N/c1-2/h2H2,1H3"",InChI,1D,N,Y
+2751167,16830,CN,SMILES,1D,N,Y
+2751170,16831,""InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2751168,16831,NPOAOTPXWNWTSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751169,16831,CC(O)(CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2751172,16842,[H]C([H])=O,SMILES,1D,N,Y
+2751171,16842,InChI=1S/CH2O/c1-2/h1H2,InChI,1D,N,Y
+2751173,16842,WSFSSNUMVMOOMR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751174,16851,[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O,SMILES,1D,N,Y
+2751175,16857,AYFVYJQAPQTCCC-GBXIJSLDSA-N,InChIKey,1D,N,Y
+2751176,16857,C[C@@H](O)[C@H](N)C(O)=O,SMILES,1D,N,Y
+2751177,16857,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1"",InChI,1D,N,Y
+2751178,16862,O[C@H]1[C@H]([*])O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H]1O,SMILES,1D,N,Y
+2751180,16881,c1cc2ccccc2[nH]1,SMILES,1D,N,Y
+2751179,16881,SIKJAQJRHWYJAI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751181,16881,""InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H"",InChI,1D,N,Y
+2751183,16899,FBPFZTCFMRRESA-KVTDHHQDSA-N,InChIKey,1D,N,Y
+2751184,16899,""InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2751182,16899,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2751185,16975,O[C@H](COC([*])=O)COP(O)(O)=O,SMILES,1D,N,Y
+2751947,27963,""InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1"",InChI,1D,N,Y
+2751946,27963,DIXUKJUHGLIZGU-OIPVZEHTSA-N,InChIKey,1D,N,Y
+2751951,27964,""InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2751949,27964,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N,SMILES,1D,N,Y
+2751950,27964,SHFOWZBOBJJZAP-XLPZGREQSA-N,InChIKey,1D,N,Y
+2751952,27972,UCYNJPYWOSFBAT-CVYQJGLWSA-N,InChIKey,1D,N,Y
+2751953,27972,OCC(=O)[C@@H](O)[C@H](O)CC(O)=O,SMILES,1D,N,Y
+2751954,27972,""InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1"",InChI,1D,N,Y
+2751957,27979,""InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1"",InChI,1D,N,Y
+2751956,27979,FJWJALRUNNZIBB-DDQUOPDJSA-N,InChIKey,1D,N,Y
+2751955,27979,CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2751960,28029,PNNNRSAQSRJVSB-KVTDHHQDSA-N,InChIKey,1D,N,Y
+2751959,28029,""InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2751958,28029,[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O,SMILES,1D,N,Y
+2751961,28036,""InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)"",InChI,1D,N,Y
+2751963,28036,CYRKYXZJUIBBJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751962,28036,OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O,SMILES,1D,N,Y
+2751965,28039,""InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)"",InChI,1D,N,Y
+2751964,28039,OC(=O)C(=O)Cc1ccc(O)c(I)c1,SMILES,1D,N,Y
+2751966,28039,CDAHFUWPMGXLON-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751971,28117,UQKKDJWFQBNZBJ-MLYGIHNMSA-N,InChIKey,1D,N,Y
+2751970,28117,O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2751969,28117,""InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1"",InChI,1D,N,Y
+2751972,28125,MBMBGCFOFBJSGT-KUBAVDMBSA-N,InChIKey,1D,N,Y
+2751973,28125,""InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-"",InChI,1D,N,Y
+2751974,28125,C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O,SMILES,1D,N,Y
+2751975,28136,CNCCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2751977,28136,""InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3"",InChI,1D,N,Y
+2751976,28136,NCIKQJBVUNUXLW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751980,28137,[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2751979,28137,KMEJCSKJXSBBAN-NNPWBXLPSA-N,InChIKey,1D,N,Y
+2751978,28137,""InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1"",InChI,1D,N,Y
+2751983,28153,[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2751982,28153,""InChI=1S/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1"",InChI,1D,N,Y
+2752738,31987,""InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1"",InChI,1D,N,Y
+2752740,31987,[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2752741,32003,GLBJJMFZWDBELO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752743,32003,COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C,SMILES,1D,N,Y
+2752742,32003,""InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)"",InChI,1D,N,Y
+2752745,32030,IOLCXVTUBQKXJR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752744,32030,InChI=1S/BrH.K/h1H;/q;+1/p-1,InChI,1D,N,Y
+2752746,32030,[K+].[Br-],SMILES,1D,N,Y
+2752749,32111,""InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)"",InChI,1D,N,Y
+2752747,32111,CVHZOJJKTDOEJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752748,32111,O=C1NS(=O)(=O)c2ccccc12,SMILES,1D,N,Y
+2752750,32129,[F-].[H][N]([H])([H])[Ag+][N]([H])([H])[H],SMILES,1D,N,Y
+2752751,32129,InChI=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1,InChI,1D,N,Y
+2752752,32129,FJKGRAZQBBWYLG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752754,32145,HEMHJVSKTPXQMS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752753,32145,InChI=1S/Na.H2O/h;1H2/q+1;/p-1,InChI,1D,N,Y
+2752755,32145,[OH-].[Na+],SMILES,1D,N,Y
+2752758,32154,C(CCCCCCCCC)CCCCCCCCO,SMILES,1D,N,Y
+2752757,32154,GLDOVTGHNKAZLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752756,32154,""InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3"",InChI,1D,N,Y
+2752761,32173,CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2752760,32173,""InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)"",InChI,1D,N,Y
+2752759,32173,ONWXNHPOAGOMTG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752763,32204,COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(OC)cc4cc3C(=O)c2c1,SMILES,1D,N,Y
+2752764,32204,UBGPMJPFKHUCCA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752762,32204,""InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)"",InChI,1D,N,Y
+2752765,32212,""InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3"",InChI,1D,N,Y
+2752767,32212,NFUYRESOTVGLRL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752766,32212,Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1,SMILES,1D,N,Y
+2752769,32286,""InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H"",InChI,1D,N,Y
+2752768,32286,YTNKWDJILNVLGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752770,32286,[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1,SMILES,1D,N,Y
+2752772,32315,GBBSUAFBMRNDJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752771,32315,""InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3"",InChI,1D,N,Y
+2752773,32315,CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1,SMILES,1D,N,Y
+2752775,32316,""InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3"",InChI,1D,N,Y
+2752776,32316,HDOZVRUNCMBHFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752774,32316,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12,SMILES,1D,N,Y
+2752782,32368,CCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2752781,32368,ZDPHROOEEOARMN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752780,32368,""InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2752785,32374,""InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+"",InChI,1D,N,Y
+2752784,32374,NGSWKAQJJWESNS-ZZXKWVIFSA-N,InChIKey,1D,N,Y
+2752783,32374,OC(=O)\C=C\c1ccc(O)cc1,SMILES,1D,N,Y
+2752788,32377,CNVZJPUDSLNTQU-OUKQBFOZSA-M,InChIKey,1D,N,Y
+2752787,32377,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12+"",InChI,1D,N,Y
+2752786,32377,C(=O)(CCCC/C=C/CCCCCCCCCCC)[O-],SMILES,1D,N,Y
+2752789,32411,C(CCCCCCCCC#CC#CCCCCC)(=O)O,SMILES,1D,N,Y
+2752791,32411,""InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,10-17H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2752790,32411,WNNYSRHBDYRXCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752793,32416,IJTNSXPMYKJZPR-BYFNFPHLSA-M,InChIKey,1D,N,Y
+2752792,32416,CC\C=C\C=C\C=C\C=C\CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2752794,32416,""InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+"",InChI,1D,N,Y
+2752795,32442,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2752796,32442,N[C@@H](CS)C([O-])=O,SMILES,1D,N,Y
+2752797,32442,XUJNEKJLAYXESH-REOHCLBHSA-M,InChIKey,1D,N,Y
+2752799,32485,XXIHHRIZGBRENI-WDSKDSINSA-N,InChIKey,1D,N,Y
+2752800,32485,""InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1"",InChI,1D,N,Y
+2752798,32485,C[C@H](O)[C@@H](O)CCC=O,SMILES,1D,N,Y
+2752801,32488,GKUQBELMWYQKKJ-BNWJMWRWSA-N,InChIKey,1D,N,Y
+2752802,32488,OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O,SMILES,1D,N,Y
+2752803,32488,""InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1"",InChI,1D,N,Y
+2753490,37319,[H]C(C=C)=C(O)C([O-])=O,SMILES,1D,N,Y
+2753491,37319,""InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1"",InChI,1D,N,Y
+2753493,37322,SDVVLIIVFBKBMG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2753495,37322,""InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1"",InChI,1D,N,Y
+2753494,37322,[H]C(C=C)=CC([O-])=O,SMILES,1D,N,Y
+2753497,37327,HAUGRYOERYOXHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753498,37327,""InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)"",InChI,1D,N,Y
+2753496,37327,O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1,SMILES,1D,N,Y
+2753499,37354,[194Po],SMILES,1D,N,Y
+2753500,37354,HZEBHPIOVYHPMT-LPJXZZDMSA-N,InChIKey,1D,N,Y
+2753501,37354,InChI=1S/Po/i1-15,InChI,1D,N,Y
+2753503,37361,InChI=1S/Po/i1-8,InChI,1D,N,Y
+2753504,37361,HZEBHPIOVYHPMT-QQVBLGSISA-N,InChIKey,1D,N,Y
+2753502,37361,[201Po],SMILES,1D,N,Y
+2753505,37373,""InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2753507,37373,DBXBTMSZEOQQDU-VKHMYHEASA-N,InChIKey,1D,N,Y
+2753506,37373,C[C@@H](CO)C(O)=O,SMILES,1D,N,Y
+2753508,37385,Br[Bi-3](Br)(Br)(Br)(Br)Br,SMILES,1D,N,Y
+2753510,37385,InChI=1S/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6,InChI,1D,N,Y
+2753509,37385,XEXRZQOBIHTKLH-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2753512,37387,CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2753513,37387,IQUHNCOJRJBMSU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753511,37387,""InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)"",InChI,1D,N,Y
+2753515,37402,""InChI=1S/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2"",InChI,1D,N,Y
+2753516,37402,PFFRGXSRPUXLRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753514,37402,[Cu++].C1CNCCNCCCNCCNC1,SMILES,1D,N,Y
+2753518,37420,OCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O,SMILES,1D,N,Y
+2753519,37420,RZGFUGXQKMEMOO-BSANDHCLSA-N,InChIKey,1D,N,Y
+2753517,37420,""InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1"",InChI,1D,N,Y
+2753520,37443,""InChI=1S/C12H28O2P4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h15-18H,1-12H2"",InChI,1D,N,Y
+2753521,37443,LLSMLXALYQIRSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753522,37443,C1CPCCPCCOCCPCCPCCO1,SMILES,1D,N,Y
+2753523,37452,""InChI=1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H"",InChI,1D,N,Y
+2753525,37452,HNMUTKMLCMUDSB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753524,37452,Oc1ccc2c(ccc3ccccc23)c1O,SMILES,1D,N,Y
+2753528,37459,DFCZQECVFFVKDE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753527,37459,OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1,SMILES,1D,N,Y
+2753526,37459,""InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)"",InChI,1D,N,Y
+2753530,37461,OS(=O)(=O)Oc1cc2ccccc2c2ccccc12,SMILES,1D,N,Y
+2753529,37461,""InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)"",InChI,1D,N,Y
+2753531,37461,YOZPSKKPTONSSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753533,37467,""InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m0/s1"",InChI,1D,N,Y
+2753534,37467,O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O,SMILES,1D,N,Y
+2753532,37467,FOTICWSJABVKPW-GXTWGEPZSA-N,InChIKey,1D,N,Y
+2753537,37477,""InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m1/s1"",InChI,1D,N,Y
+2753536,37477,O[C@@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O,SMILES,1D,N,Y
+2753535,37477,FZOALBNXOKAOEW-KGLIPLIRSA-N,InChIKey,1D,N,Y
+2753541,37497,UIAOMKQPMHYQTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753543,37497,""InChI=1S/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H"",InChI,1D,N,Y
+2753542,37497,Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O,SMILES,1D,N,Y
+2753546,37502,Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1,SMILES,1D,N,Y
+2753545,37502,WPWWKBNOXTZDQJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753544,37502,""InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H"",InChI,1D,N,Y
+2753547,37503,Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1,SMILES,1D,N,Y
+2753548,37503,""InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H"",InChI,1D,N,Y
+2753549,37503,RZTIWMXQXBQJNE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753551,37518,""InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2"",InChI,1D,N,Y
+2753550,37518,C1C=Cc2ccccc2C=C1,SMILES,1D,N,Y
+2753552,37518,AATMCCVYMZDTCD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753553,37525,C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O,SMILES,1D,N,Y
+2753555,37525,""InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1"",InChI,1D,N,Y
+2753554,37525,USRGIUJOYOXOQJ-GBXIJSLDSA-N,InChIKey,1D,N,Y
+2753557,37548,OP(O)(=O)Oc1ccccc1,SMILES,1D,N,Y
+2753558,37548,CMPQUABWPXYYSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753556,37548,""InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)"",InChI,1D,N,Y
+2753560,37552,""InChI=1S/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3"",InChI,1D,N,Y
+2753559,37552,C(O)C(COCC)=O,SMILES,1D,N,Y
+2753561,37552,WATMHGCATZZWKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753564,37553,ZVDLKZXCNWAIDX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753562,37553,""InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3"",InChI,1D,N,Y
+2751186,16987,""InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2751187,16987,[O-]C(=O)C1CCCC=N1,SMILES,1D,N,Y
+2751188,16987,CSDPVAKVEWETFG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2751189,16992,[H]C(=O)C(O)C(O)=O,SMILES,1D,N,Y
+2751191,16992,""InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)"",InChI,1D,N,Y
+2751190,16992,QWBAFPFNGRFSFB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751192,16997,CC(O)CO,SMILES,1D,N,Y
+2751194,16997,""InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3"",InChI,1D,N,Y
+2751193,16997,DNIAPMSPPWPWGF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751195,16999,CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2751196,17006,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O,SMILES,1D,N,Y
+2751198,17026,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O,SMILES,1D,N,Y
+2751199,17026,""InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2751197,17026,RJKFOVLPORLFTN-LEKSSAKUSA-N,InChIKey,1D,N,Y
+2751200,17028,""InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1"",InChI,1D,N,Y
+2751202,17028,OC[C@@H](O)[C@H](O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2751201,17028,WPAMZTWLKIDIOP-NQXXGFSBSA-N,InChIKey,1D,N,Y
+2751207,17036,OEZWQQMRIGCJRU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751206,17036,O=c1cc2oc3ccccc3oc2cc1=O,SMILES,1D,N,Y
+2751205,17036,InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,InChI,1D,N,Y
+2751208,17053,N[C@@H](CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2751209,17053,""InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1"",InChI,1D,N,Y
+2751210,17053,CKLJMWTZIZZHCS-REOHCLBHSA-N,InChIKey,1D,N,Y
+2751212,17063,TZCZUVPSFJZERP-VKHMYHEASA-N,InChIKey,1D,N,Y
+2751213,17063,OC[C@H](O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2751211,17063,""InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1"",InChI,1D,N,Y
+2751216,17069,OKVJCVWFVRATSG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751215,17069,OCc1cccc(O)c1,SMILES,1D,N,Y
+2751214,17069,""InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2"",InChI,1D,N,Y
+2751217,17100,""InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1"",InChI,1D,N,Y
+2751218,17100,CUOKHACJLGPRHD-YVZJFKFKSA-N,InChIKey,1D,N,Y
+2751219,17100,OC[C@@H]1OC(=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2751222,17104,QRZCXUNTBXMAPR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751221,17104,""InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3"",InChI,1D,N,Y
+2751220,17104,CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21,SMILES,1D,N,Y
+2751223,17118,GZCGUPFRVQAUEE-KCDKBNATSA-N,InChIKey,1D,N,Y
+2751225,17118,""InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1"",InChI,1D,N,Y
+2751224,17118,[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2751228,17130,FYURGFQVSMALOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751226,17130,[H]C(=O)CCCCCCCCC(O)=O,SMILES,1D,N,Y
+2751227,17130,""InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)"",InChI,1D,N,Y
+2751231,17144,CJCSNWWKPUXVRD-MLWJPKLSSA-N,InChIKey,1D,N,Y
+2751229,17144,NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O,SMILES,1D,N,Y
+2751230,17144,""InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1"",InChI,1D,N,Y
+2751232,17153,""InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3"",InChI,1D,N,Y
+2751234,17153,[H]C(=O)CC,SMILES,1D,N,Y
+2751233,17153,NBBJYMSMWIIQGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751237,17159,KWIXGIMKELMNGH-ZCFIWIBFSA-O,InChIKey,1D,N,Y
+2751236,17159,""InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1"",InChI,1D,N,Y
+2751235,17159,C[N+](C)(C)C[C@H](O)CC(N)=O,SMILES,1D,N,Y
+2751238,17170,ROSDSFDQCJNGOL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751239,17170,[H]N(C)C,SMILES,1D,N,Y
+2751240,17170,""InChI=1S/C2H7N/c1-3-2/h3H,1-2H3"",InChI,1D,N,Y
+2751241,17188,O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O,SMILES,1D,N,Y
+2751985,28161,SRBFZHDQGSBBOR-KKQCNMDGSA-N,InChIKey,1D,N,Y
+2751984,28161,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1"",InChI,1D,N,Y
+2751988,28196,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,SMILES,1D,N,Y
+2751987,28196,""InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1"",InChI,1D,N,Y
+2751989,28196,IDRYSCOQVVUBIJ-PPGFLMPOSA-N,InChIKey,1D,N,Y
+2751992,28205,IZGYIFFQBZWOLJ-UUZREKTLSA-N,InChIKey,1D,N,Y
+2751991,28205,CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C(O)=O,SMILES,1D,N,Y
+2751990,28205,""InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1"",InChI,1D,N,Y
+2751995,28207,N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O,SMILES,1D,N,Y
+2751993,28207,""InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2751994,28207,YMJBYRVFGYXULK-GASJEMHNSA-N,InChIKey,1D,N,Y
+2751996,28227,""InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1"",InChI,1D,N,Y
+2751997,28227,SXTAYKAGBXMACB-AUIPBDMJSA-N,InChIKey,1D,N,Y
+2751998,28227,CS(=N)(=O)CC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2752001,28234,BEUONYFZDLXHIB-AAEUAGOBSA-N,InChIKey,1D,N,Y
+2751999,28234,""InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1"",InChI,1D,N,Y
+2752000,28234,O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2,SMILES,1D,N,Y
+2752003,28251,YISIGATXJQLDCC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752004,28251,""InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2752002,28251,[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O,SMILES,1D,N,Y
+2752008,28264,CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2752009,28264,""InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2752010,28264,WPIVBCGRGVNDDT-CECATXLMSA-N,InChIKey,1D,N,Y
+2751981,28153,WTKQZMGIUAMURO-VKFLIQGRSA-N,InChIKey,1D,N,Y
+2751986,28161,O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2752805,32571,[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(O)C=O,SMILES,1D,N,Y
+2752806,32571,""InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2752804,32571,UEHGPSGGFKLPTD-KVTDHHQDSA-N,InChIKey,1D,N,Y
+2752807,32592,[OH-].[OH-].[Ba++],SMILES,1D,N,Y
+2752809,32592,InChI=1S/Ba.2H2O/h;2*1H2/q+2;;/p-2,InChI,1D,N,Y
+2752808,32592,RQPZNWPYLFFXCP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752812,32599,[Mg++].[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2752810,32599,CSNNHWWHGAXBCP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2752811,32599,""InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2"",InChI,1D,N,Y
+2752814,32603,""InChI=1S/2C6H9N3O2.Cu.2H2O/c2*7-5(6(10)11)1-4-2-8-3-9-4;;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);;2*1H2/q;;+2;;/t2*5-;;;/m00.../s1"",InChI,1D,N,Y
+2752815,32603,[H]N([H])[C@@H](Cc1cn([H])c[n+]1[H])C(=O)O[Cu](OC(=O)[C@H](Cc1cn([H])c[n+]1[H])N([H])[H])([O]([H])[H])[O]([H])[H],SMILES,1D,N,Y
+2752813,32603,PYEMDCXXTSMMBL-XWKPRDGLSA-N,InChIKey,1D,N,Y
+2752816,32608,AGPKZVBTJJNPAG-RFZPGFLSSA-M,InChIKey,1D,N,Y
+2752817,32608,""InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1"",InChI,1D,N,Y
+2752818,32608,CC[C@@H](C)[C@@H](N)C([O-])=O,SMILES,1D,N,Y
+2752819,32651,""InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1"",InChI,1D,N,Y
+2752820,32651,DCXYFEDJOCDNAF-REOHCLBHSA-O,InChIKey,1D,N,Y
+2752821,32651,NC(=O)C[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2752823,32666,""InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1"",InChI,1D,N,Y
+2752824,32666,ZDXPYRJPNDTMRX-VKHMYHEASA-O,InChIKey,1D,N,Y
+2752822,32666,NC(=O)CC[C@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2752825,32672,N[C@H](CCC(N)=O)C([O-])=O,SMILES,1D,N,Y
+2752827,32672,""InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2752826,32672,ZDXPYRJPNDTMRX-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2752829,32678,ZDXPYRJPNDTMRX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752830,32678,NC(CCC(N)=O)C([O-])=O,SMILES,1D,N,Y
+2752828,32678,""InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1"",InChI,1D,N,Y
+2752833,32709,[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C,SMILES,1D,N,Y
+2752832,32709,GCIVSXAHMONYLO-HMAFJQTKSA-N,InChIKey,1D,N,Y
+2753566,37595,UKOBAUFLOGFCMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753567,37595,COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1,SMILES,1D,N,Y
+2753565,37595,""InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)"",InChI,1D,N,Y
+2753569,37599,TXFLGZOGNOOEFZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753568,37599,""InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2"",InChI,1D,N,Y
+2753570,37599,ClCCNCCCl,SMILES,1D,N,Y
+2753571,37622,[*]C(=O)N([*])[*],SMILES,1D,N,Y
+2753574,37715,OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2753573,37715,LKDRXBCSQODPBY-NSHGFSBMSA-N,InChIKey,1D,N,Y
+2753572,37715,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1"",InChI,1D,N,Y
+2753575,37753,CNCCCC(=O)c1cccnc1,SMILES,1D,N,Y
+2753577,37753,SGDIDUFQYHRMPR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753576,37753,""InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3"",InChI,1D,N,Y
+2753580,37777,[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2,SMILES,1D,N,Y
+2753578,37777,CNBHUROFMYCHGI-IEUUZZHOSA-N,InChIKey,1D,N,Y
+2753579,37777,""InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1"",InChI,1D,N,Y
+2753583,37791,O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1,SMILES,1D,N,Y
+2753582,37791,InChI=1S/9O.3W,InChI,1D,N,Y
+2753581,37791,QGLKJKCYBOYXKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753585,37808,CCCC,SMILES,1D,N,Y
+2753584,37808,IJDNQMDRQITEOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753586,37808,""InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3"",InChI,1D,N,Y
+2753587,37809,""InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+"",InChI,1D,N,Y
+2753588,37809,CPVUNKGURQKKKX-BQYQJAHWSA-N,InChIKey,1D,N,Y
+2753589,37809,CCCCCC\C=C\CC(O)=O,SMILES,1D,N,Y
+2753590,37815,ZPWOOKQUDFIEIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753591,37815,C1CCCC#CCC1,SMILES,1D,N,Y
+2753563,37553,CCCOCC(=O)CO,SMILES,1D,N,Y
+2753592,37815,InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2,InChI,1D,N,Y
+2753593,37816,WXUICIMSUQBFMI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753595,37816,InChI=1S/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2,InChI,1D,N,Y
+2753594,37816,C1CCCC#CCCC1,SMILES,1D,N,Y
+2753598,37823,ILVDYAGPHFWNQI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753597,37823,C#CCCCCCCC#C,SMILES,1D,N,Y
+2753596,37823,""InChI=1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2"",InChI,1D,N,Y
+2753600,37833,NP(=N)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2753599,37833,SCTLOBNXCWHAJH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753601,37833,""InChI=1S/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)"",InChI,1D,N,Y
+2753603,37844,IFOAZUXPPBRTBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753604,37844,""InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)"",InChI,1D,N,Y
+2753602,37844,OC(=O)Cc1c[nH]c2c(Cl)cccc12,SMILES,1D,N,Y
+2753606,37869,""InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3"",InChI,1D,N,Y
+2753605,37869,CCCCCCC(C)O,SMILES,1D,N,Y
+2753607,37869,SJWFXCIHNDVPSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753609,37894,HFVMLYAGWXSTQI-QYXZOKGRSA-N,InChIKey,1D,N,Y
+2753608,37894,""InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2753610,37894,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2753613,37913,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO,SMILES,1D,N,Y
+2753611,37913,""InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2753612,37913,JNMALBXXJSWZQY-JKUZLEDPSA-N,InChIKey,1D,N,Y
+2753614,37915,O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12,SMILES,1D,N,Y
+2753615,37915,InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H,InChI,1D,N,Y
+2753616,37915,FWQHNLCNFPYBCA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753617,37917,QWBZNOKUBXSLRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753619,37917,""InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)"",InChI,1D,N,Y
+2753618,37917,COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1,SMILES,1D,N,Y
+2753622,37922,MKKYBZZTJQGVCD-XTCKQBCOSA-N,InChIKey,1D,N,Y
+2753620,37922,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,SMILES,1D,N,Y
+2753621,37922,""InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1"",InChI,1D,N,Y
+2753624,37924,""InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1"",InChI,1D,N,Y
+2753623,37924,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,SMILES,1D,N,Y
+2753625,37924,AXRYRYVKAWYZBR-GASGPIRDSA-N,InChIKey,1D,N,Y
+2753628,37933,UTOHXUCINHSOMQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2753626,37933,S1C2C=CC=CC2=Nc2ccccc12,SMILES,1D,N,Y
+2751244,17200,""InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1"",InChI,1D,N,Y
+2751246,17200,HDYANYHVCAPMJV-LXQIFKJMSA-N,InChIKey,1D,N,Y
+2751245,17200,O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2751247,17214,""InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1"",InChI,1D,N,Y
+2751249,17214,CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O,SMILES,1D,N,Y
+2751248,17214,HIIZAGQWABAMRR-BYPYZUCNSA-L,InChIKey,1D,N,Y
+2751250,17216,PSYJEEMZZIZTSR-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2751252,17216,""InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1"",InChI,1D,N,Y
+2751251,17216,CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12,SMILES,1D,N,Y
+2751255,17226,DOUMFZQKYFQNTF-ZZXKWVIFSA-N,InChIKey,1D,N,Y
+2751253,17226,OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2751254,17226,""InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+"",InChI,1D,N,Y
+2751257,17242,OCC(O)C1OC(=O)C(=O)C1=O,SMILES,1D,N,Y
+2751256,17242,SBJKKFFYIZUCET-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751258,17242,""InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2"",InChI,1D,N,Y
+2751260,17248,CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1,SMILES,1D,N,Y
+2751261,17248,""InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)"",InChI,1D,N,Y
+2751259,17248,HKCYZTKHPLJZDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751264,17249,LMKYZBGVKHTLTN-NKWVEPMBSA-N,InChIKey,1D,N,Y
+2751263,17249,""InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1"",InChI,1D,N,Y
+2751262,17249,NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751267,17252,DBPWSSGDRRHUNT-CEGNMAFCSA-N,InChIKey,1D,N,Y
+2751265,17252,""InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1"",InChI,1D,N,Y
+2751266,17252,[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,SMILES,1D,N,Y
+2751270,17253,WOAHJDHKFWSLKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751269,17253,O=C1C=CC=CC1=O,SMILES,1D,N,Y
+2751268,17253,InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H,InChI,1D,N,Y
+2751272,17257,""InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)"",InChI,1D,N,Y
+2751271,17257,GOZJYXJJQVGDOJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751273,17257,NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751275,17263,""InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1"",InChI,1D,N,Y
+2751274,17263,DNXHEGUUPJUMQT-CBZIJGRNSA-N,InChIKey,1D,N,Y
+2751276,17263,[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21,SMILES,1D,N,Y
+2751277,17271,[O-]C(=O)C(=O)CP([O-])([O-])=O,SMILES,1D,N,Y
+2751279,17271,CHDDAVCOAOFSLD-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2751278,17271,""InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3"",InChI,1D,N,Y
+2751281,17276,""InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2"",InChI,1D,N,Y
+2751282,17276,VGEREEWJJVICBM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751280,17276,Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1,SMILES,1D,N,Y
+2751285,17290,""InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2751284,17290,C[C@H](O)CC(O)=O,SMILES,1D,N,Y
+2751283,17290,WHBMMWSBFZVSSR-VKHMYHEASA-N,InChIKey,1D,N,Y
+2751286,17291,C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2751287,17291,""InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1"",InChI,1D,N,Y
+2751288,17291,NBFWIISVIFCMDK-RSJOWCBRSA-N,InChIKey,1D,N,Y
+2751289,17293,RDJXPXHQENRCNG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2751290,17293,""InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2"",InChI,1D,N,Y
+2751291,17293,Nc1cc2nc3ccccc3oc2cc1=O,SMILES,1D,N,Y
+2751292,17307,C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2751294,17307,""InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1"",InChI,1D,N,Y
+2751293,17307,ZOSQFDVXNQFKBY-QUZYTLNHSA-N,InChIKey,1D,N,Y
+2751300,17332,OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2751299,17332,NIBVDXPSJBYJFT-ZQSKZDJDSA-N,InChIKey,1D,N,Y
+2751298,17332,""InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1"",InChI,1D,N,Y
+2751301,17333,O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2751302,17333,WTFXTQVDAKGDEY-HTQZYQBOSA-N,InChIKey,1D,N,Y
+2752011,28271,""InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1"",InChI,1D,N,Y
+2752012,28271,[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1,SMILES,1D,N,Y
+2752013,28271,DCSLTSSPIJWEJN-UVOXVOIDSA-N,InChIKey,1D,N,Y
+2752016,28293,C[C@@H](CN)OP(O)(O)=O,SMILES,1D,N,Y
+2752015,28293,YBOLZUJJGUZUDC-VKHMYHEASA-N,InChIKey,1D,N,Y
+2752014,28293,""InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2752017,28311,C1=CC=CC=2C(=CNC12)CC=NO,SMILES,1D,N,Y
+2752018,28311,""InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2"",InChI,1D,N,Y
+2752019,28311,ZLIGRGHTISHYNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752020,28318,Oc1c(Cl)ccc(Cl)c1O,SMILES,1D,N,Y
+2752021,28318,OLCABUKQCUOXNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752022,28318,""InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H"",InChI,1D,N,Y
+2752023,28354,IGUZJYCAXLYZEE-RFZPGFLSSA-N,InChIKey,1D,N,Y
+2752024,28354,CC(=O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2752025,28354,""InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1"",InChI,1D,N,Y
+2752026,28363,CCNc1nc(N)nc(O)n1,SMILES,1D,N,Y
+2752027,28363,XRVCXZWINJOORX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752028,28363,""InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)"",InChI,1D,N,Y
+2752029,28390,""InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1"",InChI,1D,N,Y
+2752031,28390,C[C@H](CN)OP(O)(O)=O,SMILES,1D,N,Y
+2752030,28390,YBOLZUJJGUZUDC-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2752034,28398,CCC(C)=O,SMILES,1D,N,Y
+2752033,28398,ZWEHNKRNPOVVGH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752032,28398,""InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3"",InChI,1D,N,Y
+2752037,28410,ZVIDYKRNLNAXFT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752036,28410,OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2752035,28410,""InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2"",InChI,1D,N,Y
+2752038,28413,""InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1"",InChI,1D,N,Y
+2752040,28413,Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2752039,28413,XFVULMDJZXYMSG-ZIYNGMLESA-N,InChIKey,1D,N,Y
+2752043,28423,COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O,SMILES,1D,N,Y
+2752041,28423,""InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+"",InChI,1D,N,Y
+2752042,28423,AFTBILPWMUSGIN-MYCGWMCTSA-N,InChIKey,1D,N,Y
+2752045,28425,""InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+"",InChI,1D,N,Y
+2752046,28425,ANVAOWXLWRTKGA-JLTXGRSLSA-N,InChIKey,1D,N,Y
+2752044,28425,CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2752047,28446,""InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1"",InChI,1D,N,Y
+2752048,28446,SHFQRUVRUBHHRE-CJPQEGFPSA-N,InChIKey,1D,N,Y
+2752049,28446,O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2752051,28457,""InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H"",InChI,1D,N,Y
+2752050,28457,Oc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2752052,28457,HOLHYSJJBXSLMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752055,28476,Cc1cccc(C=O)c1,SMILES,1D,N,Y
+2752053,28476,OVWYEQOVUDKZNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752054,28476,""InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3"",InChI,1D,N,Y
+2752057,28520,""InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H"",InChI,1D,N,Y
+2752056,28520,Oc1cc(Cl)c(Cl)cc1Cl,SMILES,1D,N,Y
+2752058,28520,LHJGJYXLEPZJPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752064,28548,DSCFFEYYQKSRSV-KLJZZCKASA-N,InChIKey,1D,N,Y
+2752063,28548,CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2752062,28548,""InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1"",InChI,1D,N,Y
+2752065,28549,""InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)"",InChI,1D,N,Y
+2752066,28549,VSANSNPZLCXLRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752067,28549,CC(C(=O)C(O)=O)c1c[nH]c2ccccc12,SMILES,1D,N,Y
+2752831,32709,""InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1"",InChI,1D,N,Y
+2752835,32711,CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O,SMILES,1D,N,Y
+2752834,32711,ICRIFHIWWXQBPY-RQRWYUMJSA-N,InChIKey,1D,N,Y
+2752836,32711,""InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13?,14?,17?/m0/s1"",InChI,1D,N,Y
+2752839,32735,[Cl-].NC(N)=[NH2+],SMILES,1D,N,Y
+2752837,32735,PJJJBBJSCAKJQF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752838,32735,""InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H"",InChI,1D,N,Y
+2752842,32742,N[C@@H](C[SeH])C([O-])=O,SMILES,1D,N,Y
+2752840,32742,""InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2752841,32742,ZKZBPNGNEQAJSX-REOHCLBHSA-M,InChIKey,1D,N,Y
+2752843,32744,""InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1"",InChI,1D,N,Y
+2752845,32744,ZKZBPNGNEQAJSX-REOHCLBHSA-O,InChIKey,1D,N,Y
+2752844,32744,[NH3+][C@@H](C[SeH])C(O)=O,SMILES,1D,N,Y
+2752847,32772,C[O],SMILES,1D,N,Y
+2752848,32772,GRVDJDISBSALJP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752846,32772,InChI=1S/CH3O/c1-2/h1H3,InChI,1D,N,Y
+2752851,32798,""InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-"",InChI,1D,N,Y
+2752849,32798,JBYXPOFIGCOSSB-GOJKSUSPSA-N,InChIKey,1D,N,Y
+2752850,32798,CCCCCC\C=C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2752854,32804,OC(C([O-])=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2752852,32804,YHXHKYRQLYQUIH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752853,32804,""InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1"",InChI,1D,N,Y
+2752855,32810,[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2752856,32810,""InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1"",InChI,1D,N,Y
+2752857,32810,LKZIEAUIOCGXBY-AOIFVJIMSA-M,InChIKey,1D,N,Y
+2752859,32811,HBDWQSHEVMSFGY-SCQFTWEKSA-N,InChIKey,1D,N,Y
+2752860,32811,""InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3?/m0/s1"",InChI,1D,N,Y
+2752858,32811,N[C@@H](CC(O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2752861,32827,C[C@H](O)[C@@H](N)C([O-])=O,SMILES,1D,N,Y
+2752862,32827,AYFVYJQAPQTCCC-STHAYSLISA-M,InChIKey,1D,N,Y
+2752863,32827,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1"",InChI,1D,N,Y
+2752866,32840,MTCFGRXMJLQNBG-UWTATZPHSA-M,InChIKey,1D,N,Y
+2752865,32840,N[C@H](CO)C([O-])=O,SMILES,1D,N,Y
+2752864,32840,""InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1"",InChI,1D,N,Y
+2752867,32844,[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2752869,32844,LVBIMVQYUKOENY-XAGGSGLKSA-N,InChIKey,1D,N,Y
+2752868,32844,""InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1"",InChI,1D,N,Y
+2752872,32845,NC(CO)C([O-])=O,SMILES,1D,N,Y
+2752871,32845,""InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1"",InChI,1D,N,Y
+2752870,32845,MTCFGRXMJLQNBG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2752875,32849,""InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3"",InChI,1D,N,Y
+2752874,32849,CC1(C)CCCC(C)(C)N1[O],SMILES,1D,N,Y
+2752873,32849,QYTDEUPAUMOIOP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752878,32850,""InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3"",InChI,1D,N,Y
+2752877,32850,KWYHDKDOAIKMQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752876,32850,CN(C)CCN(C)C,SMILES,1D,N,Y
+2752880,32860,KZSNJWFQEVHDMF-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2752879,32860,""InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1"",InChI,1D,N,Y
+2752881,32860,CC(C)C([NH3+])C(O)=O,SMILES,1D,N,Y
+2752884,32867,[O-]C(=O)[C@H]1CCCN1,SMILES,1D,N,Y
+2752883,32867,""InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1"",InChI,1D,N,Y
+2752882,32867,ONIBWKKTOPOVIA-SCSAIBSYSA-M,InChIKey,1D,N,Y
+2752887,32872,OC(=O)C1CCC[NH2+]1,SMILES,1D,N,Y
+2752886,32872,""InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1"",InChI,1D,N,Y
+2752885,32872,ONIBWKKTOPOVIA-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2752888,32877,N[*],SMILES,1D,N,Y
+2752889,32896,""InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1"",InChI,1D,N,Y
+2752890,32896,CABHHUMGNFUZCZ-REOHCLBHSA-N,InChIKey,1D,N,Y
+2752891,32896,OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O,SMILES,1D,N,Y
+2752893,32897,""InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1"",InChI,1D,N,Y
+2752892,32897,[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C,SMILES,1D,N,Y
+2752894,32897,LHXBWTCSJBQSGI-QOBCYHTASA-N,InChIKey,1D,N,Y
+2752895,32903,""InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1"",InChI,1D,N,Y
+2752897,32903,[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O,SMILES,1D,N,Y
+2752896,32903,SEEGHKWOBVVBTQ-NFMPGMCNSA-N,InChIKey,1D,N,Y
+2752899,32936,POOSGDOYLQNASK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2752898,32936,""InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3"",InChI,1D,N,Y
+2752900,32936,CCCCCCCCCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2754599,41888,Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1,SMILES,1D,N,Y
+2754597,41888,""InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1"",InChI,1D,N,Y
+2754598,41888,SWAJPHCXKPCPQZ-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2754841,42639,O=C1CCCO1,SMILES,1D,N,Y
+2754840,42639,YEJRWHAVMIAJKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754842,42639,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,InChI,1D,N,Y
+2754846,42665,O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1,SMILES,1D,N,Y
+2754378,41001,""InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1"",InChI,1D,N,Y
+2754379,41001,GVGYEFKIHJTNQZ-RFQIPJPRSA-N,InChIKey,1D,N,Y
+2754377,41001,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C,SMILES,1D,N,Y
+2754383,41034,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2754385,41034,OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2754384,41034,GUBGYTABKSRVRQ-WWZHPTPQSA-N,InChIKey,1D,N,Y
+2754615,41945,LTFMZDNNPPEQNG-SRQIZXRXSA-N,InChIKey,1D,N,Y
+2754617,41945,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1,SMILES,1D,N,Y
+2754616,41945,""InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2754619,41948,NCCCC(N)(C(F)F)C(O)=O,SMILES,1D,N,Y
+2754620,41948,""InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)"",InChI,1D,N,Y
+2754618,41948,VLCYCQAOQCDTCN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754847,42665,""InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1"",InChI,1D,N,Y
+2754848,42665,SLJZVZKQYSKYNV-MSOLQXFVSA-N,InChIKey,1D,N,Y
+2754850,42677,""InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1"",InChI,1D,N,Y
+2754849,42677,C[C@@H](O)C[NH3+],SMILES,1D,N,Y
+2754851,42677,HXKKHQJGJAFBHI-GSVOUGTGSA-O,InChIKey,1D,N,Y
+2754859,42700,C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2754858,42700,IRKXGKIPOMIQOD-QYESYBIKSA-N,InChIKey,1D,N,Y
+2754860,42700,""InChI=1S/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2754627,41962,""InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3"",InChI,1D,N,Y
+2754629,41962,CCOP(=O)OCC,SMILES,1D,N,Y
+2754628,41962,MJUJXFBTEFXVKU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754631,41963,""InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1"",InChI,1D,N,Y
+2754632,41963,CXQWRCVTCMQVQX-CABCVRRESA-N,InChIKey,1D,N,Y
+2754630,41963,O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2754634,41977,""InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1"",InChI,1D,N,Y
+2754635,41977,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O,SMILES,1D,N,Y
+2754633,41977,STQGQHZAVUOBTE-VGBVRHCVSA-N,InChIKey,1D,N,Y
+2754642,42017,""InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H"",InChI,1D,N,Y
+2754643,42017,UFBJCMHMOXMLKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754644,42017,Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2754425,41150,""InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2754666,42106,""InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1"",InChI,1D,N,Y
+2754667,42106,VHJLVAABSRFDPM-IMJSIDKUSA-N,InChIKey,1D,N,Y
+2754668,42106,O[C@@H](CS)[C@@H](O)CS,SMILES,1D,N,Y
+2754886,42768,CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O,SMILES,1D,N,Y
+2754887,42768,BRZYSWJRSDMWLG-CAXSIQPQSA-N,InChIKey,1D,N,Y
+2754885,42768,""InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1"",InChI,1D,N,Y
+2754888,42775,QEUKZZGYDFTBEI-RRKCRQDMSA-N,InChIKey,1D,N,Y
+2754427,41150,AODYJUNLDJOADV-YXZULKJRSA-N,InChIKey,1D,N,Y
+2754426,41150,O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O,SMILES,1D,N,Y
+2754890,42775,""InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-31(24,25)28-30(22,23)4-29(19,20)21/h3,5-7,17H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1"",InChI,1D,N,Y
+2754889,42775,Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O1,SMILES,1D,N,Y
+2754918,42870,NELQYZRSPDCGRQ-DBRKOABJSA-N,InChIKey,1D,N,Y
+2754920,42870,""InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1"",InChI,1D,N,Y
+2754919,42870,CC(=O)NC1C(O)C(O)C(CO)OC1=O,SMILES,1D,N,Y
+2755138,43580,GOLXRNDWAUTYKT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755139,43580,""InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)"",InChI,1D,N,Y
+2755137,43580,OC(=O)CCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2754446,41183,LHQIJBMDNUYRAM-AWFVSMACSA-N,InChIKey,1D,N,Y
+2754448,41183,""InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1"",InChI,1D,N,Y
+2754447,41183,C12=C(N=C(C=N1)[C@@H]([C@@H](C)O)O)C(NC(=N2)N)=O,SMILES,1D,N,Y
+2754468,41275,c1ccc2[nH]cnc2c1,SMILES,1D,N,Y
+2754469,41275,HYZJCKYKOHLVJF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754467,41275,""InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)"",InChI,1D,N,Y
+2754472,41285,OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1,SMILES,1D,N,Y
+2754470,41285,XSBZZZGVAIXJLD-YUMQZZPRSA-N,InChIKey,1D,N,Y
+2754679,42156,PROQIPRRNZUXQM-PNVOZDDCSA-N,InChIKey,1D,N,Y
+2754678,42156,C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3(C[C@H]([C@H]4O)O)[H])C)[H])[H])O,SMILES,1D,N,Y
+2754680,42156,""InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1"",InChI,1D,N,Y
+2754683,42160,GRWZHXKQBITJKP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2754681,42160,[O-]S(=O)S([O-])=O,SMILES,1D,N,Y
+2754682,42160,""InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2"",InChI,1D,N,Y
+2755187,43824,BIRSGZKFKXLSJQ-QTBDOELSSA-N,InChIKey,1D,N,Y
+2755185,43824,""InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1"",InChI,1D,N,Y
+2755186,43824,O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2754471,41285,""InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1"",InChI,1D,N,Y
+2754493,41341,BEWYHVAWEKZDPP-WAAGHKOSSA-N,InChIKey,1D,N,Y
+2754492,41341,[H][C@]12CC[C@](C)(CC1)C2(C)C,SMILES,1D,N,Y
+2754491,41341,""InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+"",InChI,1D,N,Y
+2754700,42202,OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2754699,42202,KYQZWONCHDNPDP-QNDFHXLGSA-N,InChIKey,1D,N,Y
+2754701,42202,""InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1"",InChI,1D,N,Y
+2754705,42219,XZTUSOXSLKTKJQ-CESUGQOBSA-N,InChIKey,1D,N,Y
+2754707,42219,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2754706,42219,""InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1"",InChI,1D,N,Y
+2754937,42917,""InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1"",InChI,1D,N,Y
+2754938,42917,O1[C@H]([C@@H]([C@H](C=C1C(=O)[O-])O)OS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)NS([O-])(=O)=O)O,SMILES,1D,N,Y
+2754936,42917,GSYQGRODWXMUOO-GYBHJADLSA-K,InChIKey,1D,N,Y
+2754949,42939,""InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1"",InChI,1D,N,Y
+2754948,42939,[NH3+]C1CCCCC1,SMILES,1D,N,Y
+2754950,42939,PAFZNILMFXTMIY-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2754954,42955,COC(=O)CCCN,SMILES,1D,N,Y
+2754956,42955,KVQGGLZHHFGHPU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754955,42955,""InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3"",InChI,1D,N,Y
+2754498,41351,O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2754497,41351,ITHCSGCUQDMYAI-ZMIZWQJLSA-N,InChIKey,1D,N,Y
+2754499,41351,""InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1"",InChI,1D,N,Y
+2754715,42248,""InChI=1S/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/t7-,8-/m1/s1"",InChI,1D,N,Y
+2754716,42248,[C@H]1(N2C(NC(=O)C=C2)=O)[C@@H](CCC1)OCP(=O)(O)O,SMILES,1D,N,Y
+2754714,42248,KKXMDNJBVSYDQL-HTQZYQBOSA-N,InChIKey,1D,N,Y
+2754964,42976,BGWQRWREUZVRGI-QQABCQGCSA-N,InChIKey,1D,N,Y
+2754965,42976,[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2754963,42976,""InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1"",InChI,1D,N,Y
+2754966,42977,INBGSXNNRGWLJU-ZHHJOTBYSA-N,InChIKey,1D,N,Y
+2754968,42977,""InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1"",InChI,1D,N,Y
+2754967,42977,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O,SMILES,1D,N,Y
+2755153,43666,JFHXVIXBGWKRGK-OALUTQOASA-N,InChIKey,1D,N,Y
+2755152,43666,""InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1"",InChI,1D,N,Y
+2755154,43666,N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N,SMILES,1D,N,Y
+2755162,43703,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1"",InChI,1D,N,Y
+2755161,43703,RFSUNEUAIZKAJO-AZGQCCRYSA-N,InChIKey,1D,N,Y
+2755163,43703,OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2754722,42265,""InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1"",InChI,1D,N,Y
+2754720,42265,CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,SMILES,1D,N,Y
+2754721,42265,DOGIDQKFVLKMLQ-JTHVHQAWSA-N,InChIKey,1D,N,Y
+2755125,43561,CNCCNS(=O)(=O)c1cccc2cnccc12,SMILES,1D,N,Y
+2755126,43561,PJWUXKNZVMEPPH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755127,43561,""InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3"",InChI,1D,N,Y
+2755001,43078,OCCCCCCO,SMILES,1D,N,Y
+2754999,43078,""InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2"",InChI,1D,N,Y
+2755000,43078,XXMIOPMDWAUFGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754266,40594,""InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)"",InChI,1D,N,Y
+2754267,40594,CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O,SMILES,1D,N,Y
+2754551,41633,C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,SMILES,1D,N,Y
+2754553,41633,OSENKJZWYQXHBN-XVYZBDJZSA-N,InChIKey,1D,N,Y
+2754778,42452,KBHMEHLJSZMEMI-KSYZLYKTSA-N,InChIKey,1D,N,Y
+2754777,42452,""InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1"",InChI,1D,N,Y
+2754779,42452,Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2754268,40594,FBZFLXJHAMMUQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754280,40666,ZFEGYUMHFZOYIY-YVNCZSHWSA-N,InChIKey,1D,N,Y
+2754279,40666,C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O,SMILES,1D,N,Y
+2754278,40666,""InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1"",InChI,1D,N,Y
+2754294,40699,VGQOVCHZGQWAOI-YQRHFANHSA-N,InChIKey,1D,N,Y
+2754295,40699,[H][C@@]12CC(\C=C\C(N)=O)=CN1C(=O)C1=C(N[C@@H]2O)C(O)=C(C)C=C1,SMILES,1D,N,Y
+2754293,40699,""InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+/t11-,15+/m0/s1"",InChI,1D,N,Y
+2754552,41633,""InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1"",InChI,1D,N,Y
+2754560,41656,CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O,SMILES,1D,N,Y
+2754562,41656,OWPMENVYXDJDOW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754561,41656,""InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)"",InChI,1D,N,Y
+2754791,42484,""InChI=1S/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)"",InChI,1D,N,Y
+2754789,42484,CGDCREPVVSVRFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754790,42484,FC(F)C(=O)NCCc1ccccc1,SMILES,1D,N,Y
+2754798,42548,C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2754799,42548,""InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2754800,42548,SHZGCJCMOBCMKK-SXUWKVJYSA-N,InChIKey,1D,N,Y
+2754804,42567,Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O,SMILES,1D,N,Y
+2754805,42567,XHEFDIBZLJXQHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754806,42567,""InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H"",InChI,1D,N,Y
+2754318,40810,Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2754319,40810,""InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H"",InChI,1D,N,Y
+2754317,40810,UWEZBKLLMKVIPI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754574,41733,XMCCOOONGGUOLA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754572,41733,""InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)"",InChI,1D,N,Y
+2754573,41733,C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O,SMILES,1D,N,Y
+2754823,42603,[O-][N+](=O)c1ccc(\C=N\n2ccoc2=O)o1,SMILES,1D,N,Y
+2754822,42603,OEJYWOUVKXLNIN-WEVVVXLNSA-N,InChIKey,1D,N,Y
+2754824,42603,InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+,InChI,1D,N,Y
+2754825,42606,C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2754826,42606,SHZGCJCMOBCMKK-DVKNGEFBSA-N,InChIKey,1D,N,Y
+2754343,40896,FYGDTMLNYKFZSV-XJJKTWKOSA-N,InChIKey,1D,N,Y
+2754342,40896,""InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1"",InChI,1D,N,Y
+2754341,40896,OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2754352,40940,FRBAOMHMZCGBOJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754351,40940,""InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)"",InChI,1D,N,Y
+2754350,40940,CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12,SMILES,1D,N,Y
+2754363,40968,CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2754362,40968,MQZIGYBFDRPAKN-UWFIBFSHSA-N,InChIKey,1D,N,Y
+2754364,40968,""InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1"",InChI,1D,N,Y
+2754587,41847,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2754591,41883,JSFGDUIJQWWBGY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2754593,41883,""InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2"",InChI,1D,N,Y
+2754592,41883,C1(=C(C(=CC=C1)F)F)CO,SMILES,1D,N,Y
+2754827,42606,""InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2755973,47069,""InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1"",InChI,1D,N,Y
+2755975,47069,NIGWMJHCCYYCSF-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2755974,47069,C1(C[C@@H](C(=O)O)N)=CC=C(C=C1)Cl,SMILES,1D,N,Y
+2755976,47077,FJBFPHVGVWTDIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755977,47077,[H]C([H])(Br)Br,SMILES,1D,N,Y
+2755978,47077,InChI=1S/CH2Br2/c2-1-3/h1H2,InChI,1D,N,Y
+2755992,47106,""InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)"",InChI,1D,N,Y
+2755991,47106,IYTUKSIOQKTZEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755993,47106,OC(=O)Cc1ccc(O)c(Cl)c1,SMILES,1D,N,Y
+2755511,45013,C[C@H](OP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2755510,45013,CSZRNWHGZPKNKY-REOHCLBHSA-N,InChIKey,1D,N,Y
+2755509,45013,""InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1"",InChI,1D,N,Y
+2756036,47322,""InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2"",InChI,1D,N,Y
+2756038,47322,OGKYMFFYOWUTKV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756037,47322,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,SMILES,1D,N,Y
+2755542,45127,[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C,SMILES,1D,N,Y
+2755544,45127,SDSVJYOOAPRSDA-RPCQODIISA-N,InChIKey,1D,N,Y
+2755548,45163,VFNGKCDDZUSWLR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2755543,45127,""InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1"",InChI,1D,N,Y
+2755550,45163,""InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2"",InChI,1D,N,Y
+2755549,45163,[O-]S(=O)(=O)OS([O-])(=O)=O,SMILES,1D,N,Y
+2756040,47325,""InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1"",InChI,1D,N,Y
+2756041,47325,BFLNGKUCFYKCFZ-RKDXNWHRSA-N,InChIKey,1D,N,Y
+2756039,47325,C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)N,SMILES,1D,N,Y
+2756059,47402,FCXHZBQOKRZXKS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756058,47402,S1[Fe]2S[Fe]3S[Fe]1[S]23,SMILES,1D,N,Y
+2756057,47402,InChI=1S/3Fe.4S,InChI,1D,N,Y
+2755287,44156,""InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2755288,44156,CCNc1nc(NC(C)(C)C)nc(SC)n1,SMILES,1D,N,Y
+2755289,44156,IROINLKCQGIITA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755781,46099,""InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1"",InChI,1D,N,Y
+2755780,46099,YUTXECPABXNXPU-DJJJIMSYSA-N,InChIKey,1D,N,Y
+2755779,46099,CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O,SMILES,1D,N,Y
+2755797,46202,CCCCCCCCCCC=O,SMILES,1D,N,Y
+2755799,46202,""InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3"",InChI,1D,N,Y
+2755798,46202,KMPQYAYAQWNLME-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755305,44272,GNMSLDIYJOSUSW-ZCFIWIBFSA-N,InChIKey,1D,N,Y
+2755306,44272,""InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1"",InChI,1D,N,Y
+2755307,44272,CC(=O)N1CCC[C@@H]1C(O)=O,SMILES,1D,N,Y
+2755813,46238,""InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1"",InChI,1D,N,Y
+2755814,46238,OORLDLMDGJZAFM-MNNSJKJDSA-N,InChIKey,1D,N,Y
+2755812,46238,CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2C=C2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1,SMILES,1D,N,Y
+2755319,44302,""InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)"",InChI,1D,N,Y
+2755318,44302,MKWKNSIESPFAQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755317,44302,S(CCNC1CCCCC1)(O)(=O)=O,SMILES,1D,N,Y
+2755330,44369,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2755331,44369,LXBIFEVIBLOUGU-JGWLITMVSA-N,InChIKey,1D,N,Y
+2755329,44369,""InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2755583,45304,""InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1"",InChI,1D,N,Y
+2755582,45304,WDZCUPBHRAEYDL-GZAUEHORSA-N,InChIKey,1D,N,Y
+2755581,45304,CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O,SMILES,1D,N,Y
+2755830,46322,OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O,SMILES,1D,N,Y
+2755832,46322,""InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1"",InChI,1D,N,Y
+2755831,46322,LXKGKXYIAAKOCT-SHYZEUOFSA-N,InChIKey,1D,N,Y
+2755343,44387,JUQLUIFNNFIIKC-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2755341,44387,""InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1"",InChI,1D,N,Y
+2755342,44387,N[C@@H](CCCCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2755597,45358,""InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1"",InChI,1D,N,Y
+2755598,45358,NGSXFKKYKWBNPO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755596,45358,CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C,SMILES,1D,N,Y
+2755853,46416,FEPMHVLSLDOMQC-IYPFLVAKSA-N,InChIKey,1D,N,Y
+2755852,46416,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1,SMILES,1D,N,Y
+2755851,46416,""InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1"",InChI,1D,N,Y
+2756103,47564,""InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1"",InChI,1D,N,Y
+2756105,47564,[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2756104,47564,WOFMFGQZHJDGCX-ZULDAHANSA-N,InChIKey,1D,N,Y
+2756111,47600,""InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1"",InChI,1D,N,Y
+2756110,47600,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,SMILES,1D,N,Y
+2756109,47600,PMXCMJLOPOFPBT-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2755358,44445,CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O,SMILES,1D,N,Y
+2755357,44445,""InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3"",InChI,1D,N,Y
+2755356,44445,HYWYRSMBCFDLJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755622,45487,NCYCYZXNIZJOKI-HWCYFHEPSA-N,InChIKey,1D,N,Y
+2755620,45487,[H]C(=O)\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2755621,45487,""InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-"",InChI,1D,N,Y
+2755624,45490,""InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2755623,45490,SDWIOXKHTFOULX-AFCXAGJDSA-N,InChIKey,1D,N,Y
+2755625,45490,NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2755630,45530,SKCKOFZKJLZSFA-BXKVDMCESA-N,InChIKey,1D,N,Y
+2755631,45530,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,SMILES,1D,N,Y
+2755629,45530,""InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1"",InChI,1D,N,Y
+2755368,44492,OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O,SMILES,1D,N,Y
+2755369,44492,""InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)"",InChI,1D,N,Y
+2755370,44492,IKFRFGXQHSBCQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755377,44526,CCCCC\C=C/C=C/CCCCCCCCC(O)=O,SMILES,1D,N,Y
+2755378,44526,GKJZMAHZJGSBKD-NMMTYZSQSA-N,InChIKey,1D,N,Y
+2755379,44526,""InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+"",InChI,1D,N,Y
+2755635,45558,Oc1ccc(cc1\N=N\c1c(O)c2ccc(Nc3ncnc(Nc4ccc5c(O)c(\N=N\c6cc(ccc6O)S(O)(=O)=O)c(cc5c4S(O)(=O)=O)S(O)(=O)=O)n3)c(c2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O,SMILES,1D,N,Y
+2755636,45558,""InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+"",InChI,1D,N,Y
+2755637,45558,PJONDRDKCIFXDA-CHQNLTHESA-N,InChIKey,1D,N,Y
+2755638,45565,QFSMMXJBEBXTJP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755639,45565,""InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3"",InChI,1D,N,Y
+2755640,45565,Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O,SMILES,1D,N,Y
+2755651,45586,XRMLXZVSFIBRRJ-PEFMBERDSA-N,InChIKey,1D,N,Y
+2755652,45586,""InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1"",InChI,1D,N,Y
+2755650,45586,[H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2755679,45686,Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O,SMILES,1D,N,Y
+2755678,45686,""InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,48,49,50)(H2,32,33,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1"",InChI,1D,N,Y
+2755677,45686,DNHISRBGMCVSPB-UYBVJOGSSA-N,InChIKey,1D,N,Y
+2755399,44598,RKJXWOJUCCBWSC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755398,44598,""InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)"",InChI,1D,N,Y
+2755400,44598,OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1,SMILES,1D,N,Y
+2755402,44604,OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2755403,44604,XAYGJFACOIKJCT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755401,44604,""InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)"",InChI,1D,N,Y
+2755408,44612,[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC,SMILES,1D,N,Y
+2755407,44612,VEYZCVBECUYIJZ-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2755409,44612,""InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1"",InChI,1D,N,Y
+2755421,44666,""InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1"",InChI,1D,N,Y
+2755419,44666,CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(N)nc1=O,SMILES,1D,N,Y
+2755420,44666,USRXKJOTSNCJMA-ZOQUXTDFSA-N,InChIKey,1D,N,Y
+2755896,46622,[H]O*,SMILES,1D,N,Y
+2755897,46626,[H]C([H])([H])*,SMILES,1D,N,Y
+2755898,46646,VQUZNVATTCZTQO-NUNKFHFFSA-N,InChIKey,1D,N,Y
+2755900,46646,[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O,SMILES,1D,N,Y
+2755899,46646,""InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1"",InChI,1D,N,Y
+2755901,46675,VDSAQEDKJUSZPS-RFZPGFLSSA-N,InChIKey,1D,N,Y
+2755903,46675,""InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1"",InChI,1D,N,Y
+2756066,47414,""InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-"",InChI,1D,N,Y
+2756068,47414,Oc1cc2O\C(=C/c3cc(Br)c(O)c(Br)c3O)C(=O)c2c(O)c1,SMILES,1D,N,Y
+2756067,47414,BRPKBUNFOZFULQ-SGAXSIHGSA-N,InChIKey,1D,N,Y
+2755434,44715,""InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1"",InChI,1D,N,Y
+2755435,44715,NC[C@H](O)c1ccc(O)cc1,SMILES,1D,N,Y
+2755436,44715,QHGUCRYDKWKLMG-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2755902,46675,[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O,SMILES,1D,N,Y
+2755905,46708,""InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3"",InChI,1D,N,Y
+2755904,46708,CCCCCCC=C,SMILES,1D,N,Y
+2755906,46708,KWKAKUADMBZCLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755909,46750,CN1CCC[C@@H]1CC(C)=O,SMILES,1D,N,Y
+2755908,46750,ADKXZIOQKHHDNQ-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2755907,46750,""InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1"",InChI,1D,N,Y
+2755912,46751,LJPZHJUSICYOIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755910,46751,C1CCN2CCCCC2C1,SMILES,1D,N,Y
+2755911,46751,""InChI=1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2"",InChI,1D,N,Y
+2755914,46764,[H][C@@]12CC(=O)N1C=C[C@@H]2C,SMILES,1D,N,Y
+2755913,46764,YKMONJZIUAOVEM-WDSKDSINSA-N,InChIKey,1D,N,Y
+2755915,46764,""InChI=1S/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1"",InChI,1D,N,Y
+2755916,46784,""InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3"",InChI,1D,N,Y
+2755917,46784,COCCOCCOC,SMILES,1D,N,Y
+2755918,46784,SBZXBUIDTXKZTM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755919,46801,""InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2"",InChI,1D,N,Y
+2755921,46801,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2755920,46801,PSVXZQVXSXSQRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755924,46835,WJJMNDUMQPNECX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2755922,46835,OC(=O)c1cccc(n1)C([O-])=O,SMILES,1D,N,Y
+2755923,46835,""InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2755925,46840,OC(=O)c1cc(ccn1)C([O-])=O,SMILES,1D,N,Y
+2755927,46840,MJIVRKPEXXHNJT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2755926,46840,""InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2755928,46905,GHOKWGTUZJEAQD-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2755930,46905,CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O,SMILES,1D,N,Y
+2755929,46905,""InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1"",InChI,1D,N,Y
+2755933,46913,[NH3+]CCCC([NH3+])C(O)=O,SMILES,1D,N,Y
+2755932,46913,AHLPHDHHMVZTML-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2755931,46913,""InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2"",InChI,1D,N,Y
+2755936,46914,NCCC[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2755447,44736,""InChI=1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2"",InChI,1D,N,Y
+2755446,44736,VRPPEXGZBZBARW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755448,44736,NCCCCNCCN,SMILES,1D,N,Y
+2755934,46914,AHLPHDHHMVZTML-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2755935,46914,""InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2755937,46915,FSYKKLYZXJSNPZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2755938,46915,""InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1"",InChI,1D,N,Y
+2755939,46915,CNCC([O-])=O,SMILES,1D,N,Y
+2755942,46951,QZDSXQJWBGMRLU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2755941,46951,Oc1cccc(CCC([O-])=O)c1O,SMILES,1D,N,Y
+2755940,46951,""InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1"",InChI,1D,N,Y
+2755945,46979,BLTCBVOJNNKFKC-QUDYQQOWSA-N,InChIKey,1D,N,Y
+2755943,46979,""InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1"",InChI,1D,N,Y
+2755944,46979,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(C)=O,SMILES,1D,N,Y
+2755946,47011,SRBFZHDQGSBBOR-NEEWWZBLSA-N,InChIKey,1D,N,Y
+2755948,47011,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m0/s1"",InChI,1D,N,Y
+2755947,47011,O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2755949,47035,LRCARASSIHYXNY-PNIUQBLJSA-N,InChIKey,1D,N,Y
+2755227,43960,NC(=O)CN(CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2755228,43960,""InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2755229,43960,QZTKDVCDBIDYMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755238,44009,""InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3"",InChI,1D,N,Y
+2755236,44009,BWDBEAQIHAEVLV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755237,44009,OCCCCCC(C)C,SMILES,1D,N,Y
+2755463,44800,C[C@@]1(O)OC[C@H](O)C1(O)O,SMILES,1D,N,Y
+2755462,44800,BVIYGXUQVXBHQS-IUYQGCFVSA-N,InChIKey,1D,N,Y
+2755461,44800,""InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1"",InChI,1D,N,Y
+2755950,47035,""InChI=1S/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+"",InChI,1D,N,Y
+2755951,47035,Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2,SMILES,1D,N,Y
+2755953,47040,[C@H]1(OP(=O)(O)O)[C@H](O*)[C@@H](N*)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)N*)O*)O,SMILES,1D,N,Y
+2755479,44864,ZJLMKPKYJBQJNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755480,44864,SCCCS,SMILES,1D,N,Y
+2755481,44864,""InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2"",InChI,1D,N,Y
+2755489,44898,CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C,SMILES,1D,N,Y
+2755488,44898,CQIKWXUXPNUNDV-RCBXBCQGSA-N,InChIKey,1D,N,Y
+2755490,44898,""InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1"",InChI,1D,N,Y
+2755264,44074,HPEUEJRPDGMIMY-IFQPEPLCSA-N,InChIKey,1D,N,Y
+2755263,44074,""InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1"",InChI,1D,N,Y
+2755265,44074,[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2,SMILES,1D,N,Y
+2755496,44939,""InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)"",InChI,1D,N,Y
+2755494,44939,OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2755495,44939,UCFVFUIGNWHAJJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755719,45822,O=S,SMILES,1D,N,Y
+2755721,45822,XTQHKBHJIVJGKJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2755720,45822,InChI=1S/OS/c1-2,InChI,1D,N,Y
+2756207,47967,""InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1"",InChI,1D,N,Y
+2756208,47967,C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O,SMILES,1D,N,Y
+2756211,47977,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2756209,47977,""InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1"",InChI,1D,N,Y
+2756210,47977,MSWZFWKMSRAUBD-IVMDWMLBSA-N,InChIKey,1D,N,Y
+2756213,47980,C[C@@H]([C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2756212,47980,LXRUAYBIUSUULX-HRFVKAFMSA-N,InChIKey,1D,N,Y
+2756214,47980,""InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1"",InChI,1D,N,Y
+2756217,47992,ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2756216,47992,""InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1"",InChI,1D,N,Y
+2756215,47992,PNBGTYVVHKDDFM-JTQLQIEISA-N,InChIKey,1D,N,Y
+2756218,48008,[H]C(CN)=C([H])CNCCCN,SMILES,1D,N,Y
+2756220,48008,WLSWOWSGPRTMKO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756219,48008,""InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2"",InChI,1D,N,Y
+2756223,48026,USQXPEWRYWRRJD-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2756221,48026,""InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1"",InChI,1D,N,Y
+2756224,48028,""InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1"",InChI,1D,N,Y
+2756225,48028,[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O,SMILES,1D,N,Y
+2756228,48029,""InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2756227,48029,RCCMXKJGURLWPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756229,48029,NC(CC(=C)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2756230,48032,N[C@H](CC(=C)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2756231,48032,RCCMXKJGURLWPB-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2756232,48032,""InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1"",InChI,1D,N,Y
+2756235,48042,[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2756234,48042,VFRROHXSMXFLSN-KVTDHHQDSA-N,InChIKey,1D,N,Y
+2756233,48042,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2756238,48045,NGWSFRIPKNWYAO-SHTIJGAHSA-N,InChIKey,1D,N,Y
+2756237,48045,[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O,SMILES,1D,N,Y
+2756236,48045,""InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1"",InChI,1D,N,Y
+2756222,48026,Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2756226,48028,GNYCTMYOHGBSBI-KVUCBBCISA-N,InChIKey,1D,N,Y
+2756239,48048,[H][C@]12CCC(=O)C[C@@]1([H])N1C(=O)C(CCCl)=C(C)[C@]1([H])[C@H]2O,SMILES,1D,N,Y
+2756241,48048,LSKWKCUUZBBJFE-LOWDOPEQSA-N,InChIKey,1D,N,Y
+2756240,48048,""InChI=1S/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1"",InChI,1D,N,Y
+2756244,48080,KQNZDYYTLMIZCT-KQPMLPITSA-N,InChIKey,1D,N,Y
+2756243,48080,""InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1"",InChI,1D,N,Y
+2756242,48080,[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\C=C\C(=O)O[C@@H](C)CCC\C=C\2,SMILES,1D,N,Y
+2756246,48107,GRYLNZFGIOXLOG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756247,48107,""InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)"",InChI,1D,N,Y
+2756245,48107,O[N+]([O-])=O,SMILES,1D,N,Y
+2756249,48146,InChI=1S/H6O3Si3/c1-4-2-6-3-5-1/h4-6H2,InChI,1D,N,Y
+2756250,48146,JJRDHFIVAPVZJN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756248,48146,[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O1,SMILES,1D,N,Y
+2756251,48251,C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O,SMILES,1D,N,Y
+2756252,48251,""InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m0/s1"",InChI,1D,N,Y
+2756253,48251,LMXFTMYMHGYJEI-CIUDSAMLSA-N,InChIKey,1D,N,Y
+2756254,48281,JZQKKSLKJUAGIC-NSHDSACASA-N,InChIKey,1D,N,Y
+2756256,48281,CC(C)NC[C@H](O)COc1cccc2[nH]ccc12,SMILES,1D,N,Y
+2756255,48281,""InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1"",InChI,1D,N,Y
+2756257,48304,InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H,InChI,1D,N,Y
+2756258,48304,MNSDGJFEKUKHGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756259,48304,O=C1C(c2ccccc2)=c2c3ccccc3c3ccccc3c2=C1c1ccccc1,SMILES,1D,N,Y
+2756262,48306,CC=C([NH3+])C([O-])=O,SMILES,1D,N,Y
+2756261,48306,PAWSVPVNIXFKOS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756260,48306,""InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2756265,48311,DCOPUUMXTXDBNB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2756263,48311,[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2756264,48311,""InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1"",InChI,1D,N,Y
+2756266,48328,""InChI=1S/C18H32O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-15,19H,6-11H2,1-5H3/t12?,13-,14?,15?,18-/m0/s1"",InChI,1D,N,Y
+2756267,48328,NEAZCCULCHXYSI-MWTYEHBWSA-N,InChIKey,1D,N,Y
+2756268,48328,CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13,SMILES,1D,N,Y
+2756269,48329,""InChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1"",InChI,1D,N,Y
+2756270,48329,UZEYTOTWRRZDNB-UAGUUWOPSA-N,InChIKey,1D,N,Y
+2756271,48329,CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1,SMILES,1D,N,Y
+2756274,48331,""InChI=1S/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1"",InChI,1D,N,Y
+2756272,48331,CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2,SMILES,1D,N,Y
+2756273,48331,WORODHPCRUJQIA-UJZFSRJTSA-N,InChIKey,1D,N,Y
+2756275,48332,VLTVWKKPNYFSMO-NEYBVYDXSA-N,InChIKey,1D,N,Y
+2756277,48332,""InChI=1S/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1"",InChI,1D,N,Y
+2756276,48332,CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1,SMILES,1D,N,Y
+2756278,48381,MAZRYCCTAIVEQP-IZZDOVSWSA-N,InChIKey,1D,N,Y
+2756279,48381,CCN(CC)C(=O)C(\C#N)=C\c1cc(OC)c(O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2756280,48381,""InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+"",InChI,1D,N,Y
+2756283,48386,RYSHIRFTLKZVIH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756281,48386,CCN(CC)C(=O)CC#N,SMILES,1D,N,Y
+2756282,48386,""InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3"",InChI,1D,N,Y
+2756286,48409,DJSLTDBPKHORNY-XMMWENQYSA-N,InChIKey,1D,N,Y
+2756285,48409,CS(O)(=O)=O.CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O,SMILES,1D,N,Y
+2756284,48409,""InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;"",InChI,1D,N,Y
+2756287,48445,CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12,SMILES,1D,N,Y
+2756288,48445,""InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)"",InChI,1D,N,Y
+2756289,48445,HEPRAZQZDVDTHU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756290,48462,""InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2756292,48462,C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2756291,48462,XXQFKXPJJNBLSU-TXICZTDVSA-N,InChIKey,1D,N,Y
+2756295,48477,COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2756294,48477,NSZLNWDQQOHFKP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756293,48477,""InChI=1S/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3"",InChI,1D,N,Y
+2756296,48479,OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2756297,48479,YEKXMINYMSLPNZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756298,48479,""InChI=1S/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)"",InChI,1D,N,Y
+2756301,48501,ZFTFAPZRGNKQPU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756300,48501,OC(=O)OC(O)=O,SMILES,1D,N,Y
+2756299,48501,""InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)"",InChI,1D,N,Y
+2756302,48526,""InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)"",InChI,1D,N,Y
+2756304,48526,YPGCWEMNNLXISK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756303,48526,CC(C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2756307,48527,YPGCWEMNNLXISK-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2756306,48527,C[C@H](C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2756305,48527,""InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1"",InChI,1D,N,Y
+2756309,48528,""InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2"",InChI,1D,N,Y
+2756308,48528,QWXKQVIMGVVIBX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756310,48528,OCCCc1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2756313,48567,BLGXFZZNTVWLAY-FJDMERLMSA-N,InChIKey,1D,N,Y
+2756312,48567,""InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1"",InChI,1D,N,Y
+2756311,48567,[H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2,SMILES,1D,N,Y
+2756314,48568,C1=C2[N+]3=C([C@H](C2(C)C)CCC(N)=O)C(=C2N4[C@@H]5[C@@H]([C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]2O)n2c6c(ncnc6[n+]([Co-3]343(C#N)[N+]4=C1[C@H]([C@](C4=C(C1=[N+]3[C@]5(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)C)(C)CC(N)=O)CCC(N)=O)c2)N)CC(N)=O)C,SMILES,1D,N,Y
+2756315,48610,XAABPYINPXYOLM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756316,48610,Cc1cccc2cccc(C)c12,SMILES,1D,N,Y
+2756317,48610,""InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3"",InChI,1D,N,Y
+2756318,48612,""InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3"",InChI,1D,N,Y
+2756319,48612,Cc1ccc2cccc(C)c2c1,SMILES,1D,N,Y
+2756320,48612,SPUWFVKLHHEKGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756321,48686,""InChI=1S/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3"",InChI,1D,N,Y
+2756322,48686,CC(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C,SMILES,1D,N,Y
+2756323,48686,JASOUWGPTSAWIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756326,48692,CC1=CCC(C2=CCC(CO)CC2)C1(C)C,SMILES,1D,N,Y
+2756325,48692,XQIOPWXEFQXMSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756324,48692,""InChI=1S/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3"",InChI,1D,N,Y
+2756328,48702,[H][C@@]12CCCN1CCC[C@H]2CO,SMILES,1D,N,Y
+2756329,48702,""InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1"",InChI,1D,N,Y
+2756327,48702,DATGBSBEMJWBMW-IUCAKERBSA-N,InChIKey,1D,N,Y
+2756331,48734,""InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2756330,48734,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O,SMILES,1D,N,Y
+2756332,48734,GDUNLMLXJUYQIN-ZUMVMERMSA-N,InChIKey,1D,N,Y
+2756333,48782,[Ce+3],SMILES,1D,N,Y
+2756335,48782,InChI=1S/Ce/q+3,InChI,1D,N,Y
+2756334,48782,XQTIWNLDFPPCIU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756338,48905,CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2756337,48905,UYQGVDXDXBAABN-FQSPHKRJSA-N,InChIKey,1D,N,Y
+2756336,48905,""InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1"",InChI,1D,N,Y
+2756339,48928,""InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1"",InChI,1D,N,Y
+2756341,48928,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,InChIKey,1D,N,Y
+2756340,48928,O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2756344,48935,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,SMILES,1D,N,Y
+2756342,48935,""InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1"",InChI,1D,N,Y
+2756343,48935,RXZBMPWDPOLZGW-XMRMVWPWSA-N,InChIKey,1D,N,Y
+2756345,48939,""InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2756346,48939,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)CO,SMILES,1D,N,Y
+2756347,48939,XJZGNVBLVFOSKJ-IUFSEJPUSA-N,InChIKey,1D,N,Y
+2756348,48942,GWYFCOCPABKNJV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2756349,48942,CC(C)CC([O-])=O,SMILES,1D,N,Y
+2756350,48942,""InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1"",InChI,1D,N,Y
+2756352,48949,UMAHGMFKBJHGME-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756353,48949,OC1C=CC=C(C1O)c1ccccc1,SMILES,1D,N,Y
+2756351,48949,""InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H"",InChI,1D,N,Y
+2756354,48954,PLSQMGZYOGSOCE-XINAWCOVSA-N,InChIKey,1D,N,Y
+2756355,48954,Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2756356,48954,""InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1"",InChI,1D,N,Y
+2756357,48957,OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2756358,48957,JCNBNOQGFSXOML-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2756359,48957,""InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1"",InChI,1D,N,Y
+2756138,47693,""InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1"",InChI,1D,N,Y
+2756139,47693,OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO,SMILES,1D,N,Y
+2756137,47693,BJHIKXHVCXFQLS-PQLUHFTBSA-N,InChIKey,1D,N,Y
+2756156,47724,JHIKFOISFAQTJQ-YZANBJIASA-N,InChIKey,1D,N,Y
+2756155,47724,CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2,SMILES,1D,N,Y
+2756157,47724,""InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1"",InChI,1D,N,Y
+2756175,47767,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2756173,47767,LVNGJLRDBYCPGB-KDXMTYKHSA-N,InChIKey,1D,N,Y
+2756174,47767,""InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1"",InChI,1D,N,Y
+2756178,47805,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O,SMILES,1D,N,Y
+2756176,47805,DDZHNKIBJQESJA-AHMPPUFCSA-N,InChIKey,1D,N,Y
+2756177,47805,""InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1"",InChI,1D,N,Y
+2756179,47812,""InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1"",InChI,1D,N,Y
+2756181,47812,BWFQMABKLLTETH-YGQRWWDYSA-N,InChIKey,1D,N,Y
+2756180,47812,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O,SMILES,1D,N,Y
+2756183,47816,OPCBKDJCJYBGTQ-DMTCNVIQSA-N,InChIKey,1D,N,Y
+2756184,47816,""InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1"",InChI,1D,N,Y
+2756182,47816,N[C@@H](C[C@@H](O)CNC(N)=N)C(O)=O,SMILES,1D,N,Y
+2756185,47833,CS(=N)(=O)CCC(N)C(O)=O,SMILES,1D,N,Y
+2756186,47833,SXTAYKAGBXMACB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756187,47833,""InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2756189,47834,""InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1"",InChI,1D,N,Y
+2756190,47834,GDIBDBUYVICGLY-CLKUJDLHSA-N,InChIKey,1D,N,Y
+2756188,47834,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)C[C@@](C)(O)CO,SMILES,1D,N,Y
+2756193,47888,KDXQRWCHLWOYTA-PYQKVRMJSA-N,InChIKey,1D,N,Y
+2756192,47888,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO,SMILES,1D,N,Y
+2756191,47888,""InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2756194,47900,CC12CC3CC(C1)CC(C)(C3)C2,SMILES,1D,N,Y
+2756196,47900,CWNOIUTVJRWADX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756195,47900,""InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3"",InChI,1D,N,Y
+2756197,47937,GUBGYTABKSRVRQ-DKBJLJRDSA-N,InChIKey,1D,N,Y
+2756198,47937,OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2756199,47937,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1"",InChI,1D,N,Y
+2756201,47946,BGWGXPAPYGQALX-VANKVMQKSA-N,InChIKey,1D,N,Y
+2756200,47946,OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2756202,47946,""InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6+/m1/s1"",InChI,1D,N,Y
+2756203,47963,""InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+"",InChI,1D,N,Y
+2756205,47963,OC(=O)CC(\C=C\C(=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2756204,47963,WHGVLEMQINVDLH-OWOJBTEDSA-N,InChIKey,1D,N,Y
+2756206,47967,NMEMTQKUEVNSPV-YVNCZSHWSA-N,InChIKey,1D,N,Y
+2757422,53741,CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2757425,53751,CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)Nc1ccccc1,SMILES,1D,N,Y
+2757424,53751,""InChI=1S/C24H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-"",InChI,1D,N,Y
+2757423,53751,HZKAKOYDAZMSSR-PDBXOOCHSA-N,InChIKey,1D,N,Y
+2757428,53762,GBBSUAFBMRNDJC-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2757426,53762,""InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1"",InChI,1D,N,Y
+2757427,53762,CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1,SMILES,1D,N,Y
+2756572,49751,BMQYVXCPAOLZOK-NJGYIYPDSA-N,InChIKey,1D,N,Y
+2756571,49751,Nc1nc2ncc(nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO,SMILES,1D,N,Y
+2756573,49751,""InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m0/s1"",InChI,1D,N,Y
+2756583,49789,[Os+4],SMILES,1D,N,Y
+2756584,49789,InChI=1S/Os/q+4,InChI,1D,N,Y
+2756585,49789,OQURWADGXKZUIH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756586,49798,NCCNCCNCCNCCN,SMILES,1D,N,Y
+2756588,49798,""InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2"",InChI,1D,N,Y
+2756587,49798,FAGUFWYHJQFNRV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756591,49807,[Pb++],SMILES,1D,N,Y
+2756590,49807,RVPVRDXYQKGNMQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756589,49807,InChI=1S/Pb/q+2,InChI,1D,N,Y
+2756595,49858,WPWXHJFQOFOBAC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756597,49858,[O-][Re](=O)(=O)=O,SMILES,1D,N,Y
+2756596,49858,InChI=1S/4O.Re/q;;;-1;,InChI,1D,N,Y
+2756604,49890,InChI=1S/Sm/q+3,InChI,1D,N,Y
+2756606,49890,[Sm+3],SMILES,1D,N,Y
+2757087,52199,C=1C=2C(=C(C=3N2[Pd]45N=6C(=CC=7N4C(C3)=C(C7CC)CC)C(C(C6C=C8N5C1C(=C8CC)CC)=O)(CC)CC)CC)CC,SMILES,1D,N,Y
+2757088,52199,""InChI=1S/C36H45N4O.Pd/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1"",InChI,1D,N,Y
+2757089,52199,DPIOVSWGZKCUKE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757091,52202,Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pd]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41,SMILES,1D,N,Y
+2757092,52202,GRRRJZUTYPIXFO-HQJDZOCDSA-N,InChIKey,1D,N,Y
+2757090,52202,""InChI=1S/C44H8F20N4.Pd/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;"",InChI,1D,N,Y
+2757093,52219,BOLJGYHEBJNGBV-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2757094,52219,[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C,SMILES,1D,N,Y
+2757095,52219,""InChI=1S/C41H54N6O2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4"",InChI,1D,N,Y
+2757096,52223,OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2757099,52226,""InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1"",InChI,1D,N,Y
+2757098,52226,[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C,SMILES,1D,N,Y
+2757097,52226,SVURIXNDRWRAFU-MIBAYGRRSA-N,InChIKey,1D,N,Y
+2757429,53777,""InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1"",InChI,1D,N,Y
+2757430,53777,OC(=O)\C=C\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC,SMILES,1D,N,Y
+2757431,53777,KLRSDBSKUSSCGU-KRQUFFFQSA-N,InChIKey,1D,N,Y
+2757433,53782,NXTVQNIVUKXOIL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757432,53782,""InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3"",InChI,1D,N,Y
+2757434,53782,Cc1ccc(cc1)S(=O)(=O)NCl,SMILES,1D,N,Y
+2757436,53787,""InChI=1S/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1"",InChI,1D,N,Y
+2757437,53787,RVUJJZCNKLABMP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757435,53787,Cc1ccc(cc1)S(=O)(=O)[N-]Cl,SMILES,1D,N,Y
+2757438,53806,InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H,InChI,1D,N,Y
+2757439,53806,O=C=Nc1ccccc1,SMILES,1D,N,Y
+2757440,53806,DGTNSSLYPYDJGL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757443,55313,MUQUYTSLDVKIOF-CHJKCJHBSA-N,InChIKey,1D,N,Y
+2756605,49890,DOSGOCSVHPUUIA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756608,49900,GCPXMJHSNVMWNM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756607,49900,InChI=1S/AsH3O3/c2-1(3)4/h2-4H,InChI,1D,N,Y
+2756609,49900,O[As](O)O,SMILES,1D,N,Y
+2756614,49928,FUWOSUXMFKRUSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756613,49928,InChI=1S/4CN.Ni/c4*1-2;/q;;;;-2,InChI,1D,N,Y
+2756615,49928,N#C[Ni--](C#N)(C#N)C#N,SMILES,1D,N,Y
+2757103,52245,[O+]c1ccccc1,SMILES,1D,N,Y
+2757105,52245,WNKVRTUXIGFGRT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757100,52228,[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2757102,52228,QPRQNCDEPWLQRO-ZCEAMUHZSA-N,InChIKey,1D,N,Y
+2757107,52247,OXKPMKLTIJUTAM-HQJDZOCDSA-N,InChIKey,1D,N,Y
+2757101,52228,""InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1"",InChI,1D,N,Y
+2757104,52245,InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H/q+1,InChI,1D,N,Y
+2757106,52247,""InChI=1S/C44H8F20N4.Pt/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;"",InChI,1D,N,Y
+2757108,52247,Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pt]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41,SMILES,1D,N,Y
+2757109,52250,""InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1"",InChI,1D,N,Y
+2757111,52250,[H+].[H+].[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12,SMILES,1D,N,Y
+2757110,52250,RONWGALEIBILOG-VMJVVOMYSA-N,InChIKey,1D,N,Y
+2757112,52265,""InChI=1S/C34H36IN3O10S3.2K/c1-33(2)25-17-21(36-31(39)20-35)11-13-26(25)37(5)29(33)9-7-6-8-10-30-34(3,4)32-24-18-22(50(43,44)45)19-28(51(46,47)48)23(24)12-14-27(32)38(30)15-16-49(40,41)42;;/h6-14,17-19H,15-16,20H2,1-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2"",InChI,1D,N,Y
+2757114,52265,CNWHXWVBQUHZGF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757113,52265,[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2757116,52269,CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O,SMILES,1D,N,Y
+2757117,52269,MVQQZQXOYFWCKT-YHTNXULESA-N,InChIKey,1D,N,Y
+2757442,55313,""InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1"",InChI,1D,N,Y
+2757441,55313,[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H],SMILES,1D,N,Y
+2757445,55325,CCCCCCCCCC[N+](C)(C)C,SMILES,1D,N,Y
+2757446,55325,""InChI=1S/C13H30N/c1-5-6-7-8-9-10-11-12-13-14(2,3)4/h5-13H2,1-4H3/q+1"",InChI,1D,N,Y
+2757444,55325,RKMJXTWHATWGNX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757449,55344,""InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3"",InChI,1D,N,Y
+2757448,55344,CCCCCON=O,SMILES,1D,N,Y
+2757447,55344,CSDTZUBPSYWZDX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757450,55357,JSSXHAMIXJGYCS-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2757451,55357,OC(=O)[C@H]1CNCCN1,SMILES,1D,N,Y
+2757452,55357,""InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1"",InChI,1D,N,Y
+2757453,55361,C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO,SMILES,1D,N,Y
+2757454,55361,IXRHWRRLTANMPL-CVZWCJCVSA-N,InChIKey,1D,N,Y
+2757455,55361,""InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1"",InChI,1D,N,Y
+2757458,55387,[Na+].C#[C-],SMILES,1D,N,Y
+2757457,55387,SFDZETWZUCDYMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757456,55387,InChI=1S/C2H.Na/c1-2;/h1H;/q-1;+1,InChI,1D,N,Y
+2757460,55393,JSSXHAMIXJGYCS-BYPYZUCNSA-M,InChIKey,1D,N,Y
+2757459,55393,""InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m0/s1"",InChI,1D,N,Y
+2757461,55393,[O-]C(=O)[C@@H]1CNCCN1,SMILES,1D,N,Y
+2757466,55405,FZLJPEPAYPUMMR-CBQIKETKSA-N,InChIKey,1D,N,Y
+2757465,55405,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2757467,55405,""InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8+/m1/s1"",InChI,1D,N,Y
+2757468,55407,CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2,SMILES,1D,N,Y
+2757470,55407,""InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1"",InChI,1D,N,Y
+2757469,55407,MIOPJNTWMNEORI-XVKPBYJWSA-M,InChIKey,1D,N,Y
+2757471,55426,BPELEZSCHIEMAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757473,55426,Oc1ccccc1C=N,SMILES,1D,N,Y
+2757472,55426,""InChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h1-5,8-9H"",InChI,1D,N,Y
+2757474,55463,""InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2,5-7,10-11H,1H2/t2-,5-,6?/m1/s1"",InChI,1D,N,Y
+2757476,55463,OC[C@H]1OC(O)[C@H](O)C(=O)C1=O,SMILES,1D,N,Y
+2756634,49948,[V+3],SMILES,1D,N,Y
+2756635,49948,KOKKJWHERHSKEB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756636,49948,InChI=1S/V/q+3,InChI,1D,N,Y
+2756647,50000,[Xe][Au++]([Xe])([Xe])[Xe],SMILES,1D,N,Y
+2756646,50000,FIAFJDZYGVZLAJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756648,50000,InChI=1S/Au.4Xe/q+2;;;;,InChI,1D,N,Y
+2756650,50003,""InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H"",InChI,1D,N,Y
+2756651,50003,VDPUXONTAVMIKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756649,50003,[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12,SMILES,1D,N,Y
+2756654,50022,""InChI=1S/C6H8AsNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2"",InChI,1D,N,Y
+2756652,50022,Nc1ccc(cc1)[As](O)O,SMILES,1D,N,Y
+2756653,50022,VGDHRYHBCTUEPP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756657,50028,[H][C@@]12C[C@@]1(CCC2=C)C(C)C,SMILES,1D,N,Y
+2756655,50028,NDVASEGYNIMXJL-UWVGGRQHSA-N,InChIKey,1D,N,Y
+2756656,50028,""InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1"",InChI,1D,N,Y
+2756660,50078,c1cc(cs1)-c1ccc(s1)-c1ccsc1,SMILES,1D,N,Y
+2756659,50078,OQKJYJOKTGKIRJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756658,50078,InChI=1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H,InChI,1D,N,Y
+2756662,50090,c1csc(c1)-c1csc(c1)-c1cccs1,SMILES,1D,N,Y
+2757115,52269,""InChI=1S/C50H84N4O38/c1-11(61)52-22-29(69)38(18(8-59)81-43(22)54-21(63)3-13(51)44(78)79)88-45-23(53-12(2)62)30(70)39(19(9-60)86-45)89-48-37(77)40(28(68)20(87-48)10-80-46-35(75)31(71)24(64)14(4-55)82-46)90-49-42(34(74)27(67)16(6-57)84-49)92-50-41(33(73)26(66)17(7-58)85-50)91-47-36(76)32(72)25(65)15(5-56)83-47/h13-20,22-43,45-50,55-60,64-77H,3-10,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,63)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,45-,46-,47+,48-,49+,50+/m0/s1"",InChI,1D,N,Y
+2757119,52280,""InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1"",InChI,1D,N,Y
+2757118,52280,VCOVNILQQQZROK-QGZVKYPTSA-N,InChIKey,1D,N,Y
+2757120,52280,[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C,SMILES,1D,N,Y
+2757122,52292,""InChI=1S/C37H41N3O8S2/c41-32(42)12-2-1-3-15-38-49(43,44)25-13-14-26(31(22-25)50(45,46)47)33-29-20-23-8-4-16-39-18-6-10-27(34(23)39)36(29)48-37-28-11-7-19-40-17-5-9-24(35(28)40)21-30(33)37/h13-14,20-22,38H,1-12,15-19H2,(H-,41,42,45,46,47)"",InChI,1D,N,Y
+2757123,52292,QOFZZTBWWJNFCA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757121,52292,OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34,SMILES,1D,N,Y
+2757124,52295,ANRHNWWPFJCPAZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757126,52295,[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1,SMILES,1D,N,Y
+2757125,52295,""InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1"",InChI,1D,N,Y
+2757129,52302,""InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-14-12-20(44(36,37)38)18-24(22)42-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-15-13-21(45(39,40)41)19-25(23)43-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39,40,41)"",InChI,1D,N,Y
+2757128,52302,[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O,SMILES,1D,N,Y
+2757127,52302,CUMZIUDGEWDTIL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757130,52322,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O,SMILES,1D,N,Y
+2757133,52326,QIBKBVRVOFIKLN-SBPVGHMXSA-N,InChIKey,1D,N,Y
+2757132,52326,CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2757131,52326,""InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1"",InChI,1D,N,Y
+2757136,52327,CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2757135,52327,FYBVHNZJDVUVLJ-IBYUJNRCSA-N,InChIKey,1D,N,Y
+2757134,52327,""InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1"",InChI,1D,N,Y
+2757137,52346,CCCCCCCCCCCCCCCCCCCCCC(O)CCO,SMILES,1D,N,Y
+2757139,52346,""InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)22-23-25/h24-26H,2-23H2,1H3"",InChI,1D,N,Y
+2757138,52346,RWVSXDXGEPXFDB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757142,52347,CCCCCCCCCCCCCCCCCC(O)CC(O)=O,SMILES,1D,N,Y
+2757140,52347,XXKHCFPQYSMGCI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757141,52347,""InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)"",InChI,1D,N,Y
+2757144,52350,""InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)"",InChI,1D,N,Y
+2757145,52350,MZPZMTFDSVTILM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757143,52350,CCCCCCCCCCCCCCCCCC(=O)CC(O)=O,SMILES,1D,N,Y
+2757475,55463,RGABAAMYLIYGDU-OBHZEMDXSA-N,InChIKey,1D,N,Y
+2757479,55467,""InChI=1S/C29H32O16/c1-37-15-5-19-18(42-11-43-19)3-12(15)14-7-39-16-6-20(17(38-2)4-13(16)22(14)31)44-27-25(34)24(33)23(32)21(45-27)8-40-28-26(35)29(36,9-30)10-41-28/h3-7,21,23-28,30,32-36H,8-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28-,29-/m1/s1"",InChI,1D,N,Y
+2757477,55467,COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O,SMILES,1D,N,Y
+2757478,55467,KAZTVTFKDLJVBH-PNJBZCJOSA-N,InChIKey,1D,N,Y
+2757480,55474,O1C([C@H](CC1)NC(=O)*)=O,SMILES,1D,N,Y
+2757482,55492,""InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-1/b17-7-/t5-,8+/m1/s1"",InChI,1D,N,Y
+2757481,55492,UIMOJFJSJSIGLV-JNHMLNOCSA-M,InChIKey,1D,N,Y
+2757483,55492,NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O,SMILES,1D,N,Y
+2757484,55509,[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O,SMILES,1D,N,Y
+2757485,55509,HJJDBAOLQAWBMH-YCRCPZNHSA-M,InChIKey,1D,N,Y
+2757486,55509,""InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/p-1/b21-8-/t9-,13-/m1/s1"",InChI,1D,N,Y
+2757489,55522,""InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1"",InChI,1D,N,Y
+2757487,55522,CXABZTLXNODUTD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757488,55522,[O-]C(=O)C(=O)CF,SMILES,1D,N,Y
+2757490,55526,""InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2757492,55526,YJTNHDYMQPHXFO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757491,55526,CP(O)(=O)CCC(=O)C(O)=O,SMILES,1D,N,Y
+2757493,55528,""InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1"",InChI,1D,N,Y
+2757494,55528,XGILAAMKEQUXLS-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2757495,55528,O[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2757496,55530,O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O,SMILES,1D,N,Y
+2757498,55530,WUWWQOPSMGVQAG-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2757497,55530,""InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/t17-/m1/s1"",InChI,1D,N,Y
+2757501,55538,""InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1"",InChI,1D,N,Y
+2757499,55538,BTJFTHOOADNOOS-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2757500,55538,CCCCCCC[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2757503,57249,C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757502,57249,ZVAHHEYPLKVJSO-MGCNEYSASA-N,InChIKey,1D,N,Y
+2757504,57249,""InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1"",InChI,1D,N,Y
+2757505,57255,MYNHYKDPSRPBNZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757506,57255,""InChI=1S/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1/p-1"",InChI,1D,N,Y
+2757507,57255,[O-]C(=O)CC[c-]1[nH]cnc1=O,SMILES,1D,N,Y
+2757508,57257,""InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+"",InChI,1D,N,Y
+2757510,57257,O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2757509,57257,CTPQAXVNYGZUAJ-QWBQGLJISA-D,InChIKey,1D,N,Y
+2757512,57272,QJYRAJSESKVEAE-SCZZXKLOSA-L,InChIKey,1D,N,Y
+2757511,57272,O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O,SMILES,1D,N,Y
+2757513,57272,""InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1"",InChI,1D,N,Y
+2757514,57278,[O-]C(=O)C(=O)CC([*])=O,SMILES,1D,N,Y
+2757516,57289,""InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p+1/t9-,10-,13+,14-/m0/s1"",InChI,1D,N,Y
+2757517,57289,CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+],SMILES,1D,N,Y
+2757515,57289,CXNPLSGKWMLZPZ-ZNIXKSQXSA-O,InChIKey,1D,N,Y
+2757519,57292,VNOYUJKHFWYWIR-ITIYDSSPSA-I,InChIKey,1D,N,Y
+2756663,50090,InChI=1S/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H,InChI,1D,N,Y
+2756661,50090,DNAIRPZIPJONCV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756666,50091,N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O,SMILES,1D,N,Y
+2756665,50091,HYHSBSXUHZOYLX-WDSKDSINSA-N,InChIKey,1D,N,Y
+2756664,50091,""InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1"",InChI,1D,N,Y
+2756668,50110,""InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3"",InChI,1D,N,Y
+2756669,50110,CC(=C)C1CCC(C)=CC1=O,SMILES,1D,N,Y
+2756667,50110,SEZLYIWMVRUIKT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756670,50121,""InChI=1S/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2"",InChI,1D,N,Y
+2756672,50121,C1CNSC1,SMILES,1D,N,Y
+2756671,50121,CZSRXHJVZUBEGW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756673,50129,""InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)"",InChI,1D,N,Y
+2756675,50129,BWLBGMIXKSTLSX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756674,50129,CC(C)(O)C(O)=O,SMILES,1D,N,Y
+2756678,50152,""InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)"",InChI,1D,N,Y
+2756676,50152,QAMMXRHDATVZSO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756677,50152,OS(O)=S,SMILES,1D,N,Y
+2756679,50172,""InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)"",InChI,1D,N,Y
+2756681,50172,[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C,SMILES,1D,N,Y
+2756680,50172,IHUNBGSDBOWDMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756683,50197,""InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H"",InChI,1D,N,Y
+2756684,50197,[H]C(=O)c1cccc(O)c1O,SMILES,1D,N,Y
+2756682,50197,IXWOUPGDGMCKGT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756686,50205,""InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H"",InChI,1D,N,Y
+2756687,50205,IBGBGRVKPALMCQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756685,50205,[H]C(=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2756688,50243,""InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3"",InChI,1D,N,Y
+2756689,50243,CC1CCC(OC(=O)C1)C(C)C,SMILES,1D,N,Y
+2756690,50243,GGAXPLCKKANQED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756691,50244,CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1,SMILES,1D,N,Y
+2756693,50244,""InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1"",InChI,1D,N,Y
+2756692,50244,WKZWTZTZWGWEGE-IVZWLZJFSA-N,InChIKey,1D,N,Y
+2756694,50250,""InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1"",InChI,1D,N,Y
+2756695,50250,GGAXPLCKKANQED-BDAKNGLRSA-N,InChIKey,1D,N,Y
+2756696,50250,C[C@@H]1CC[C@H](OC(=O)C1)C(C)C,SMILES,1D,N,Y
+2756697,50260,MPJMAJLPWRBNBU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757148,52359,InChI=1S/3C22H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2,InChI,1D,N,Y
+2757147,52359,KFUWJKDRIQIISF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757146,52359,[Cl-].[Cl-].c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1,SMILES,1D,N,Y
+2757149,52383,""InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1"",InChI,1D,N,Y
+2757150,52383,ZQYLHZCSMYSLQS-MMTWXXDWSA-N,InChIKey,1D,N,Y
+2757151,52383,[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2757153,52384,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC,SMILES,1D,N,Y
+2757152,52384,""InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1"",InChI,1D,N,Y
+2757154,52384,UQDRGTMESOOVKB-LBIJMCEOSA-N,InChIKey,1D,N,Y
+2757155,52394,[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC([*])=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2757156,52415,JTRAPHDTVNJQPR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757157,52415,C=C1C=CC=CC1=N,SMILES,1D,N,Y
+2757158,52415,""InChI=1S/C7H7N/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H2"",InChI,1D,N,Y
+2757161,52428,NONJJLVGHLVQQM-JHXYUMNGSA-M,InChIKey,1D,N,Y
+2757159,52428,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2757160,52428,""InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1"",InChI,1D,N,Y
+2757164,52429,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2757163,52429,""InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1"",InChI,1D,N,Y
+2757162,52429,HOCWPKXKMNXINF-XQERAMJGSA-N,InChIKey,1D,N,Y
+2757643,57698,CPBSBMPDIRRVGP-HYXAFXHYSA-L,InChIKey,1D,N,Y
+2757642,57698,CC(=O)N\C=C(\CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757641,57698,""InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/b5-3-"",InChI,1D,N,Y
+2757646,57714,VTFWFHCECSOPSX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757645,57714,""InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)"",InChI,1D,N,Y
+2757644,57714,NC(=O)NC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757648,57715,LFTYTUAZOPRMMI-GURWZFJLSA-L,InChIKey,1D,N,Y
+2757649,57715,""InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1"",InChI,1D,N,Y
+2757647,57715,CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2757650,57716,""InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2757652,57716,FCXZBWSIAGGPCB-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2757651,57716,CC(=O)OCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757655,57722,NTRBNFOLBJWRAO-INIZCTEOSA-M,InChIKey,1D,N,Y
+2757653,57722,[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1,SMILES,1D,N,Y
+2757654,57722,""InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1"",InChI,1D,N,Y
+2757658,57728,C[NH+]1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc2c(O)ccc(C[C@@H]14)c32,SMILES,1D,N,Y
+2757656,57728,""InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1"",InChI,1D,N,Y
+2757657,57728,PFBSOANQDDTNGJ-YNHQPCIGSA-O,InChIKey,1D,N,Y
+2757661,57733,O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2757659,57733,CTPQAXVNYGZUAJ-KXXVROSKSA-D,InChIKey,1D,N,Y
+2757660,57733,""InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+"",InChI,1D,N,Y
+2757664,57735,NC(=O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2757662,57735,""InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1"",InChI,1D,N,Y
+2757663,57735,ONGPAWNLFDCRJE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757666,57756,""InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1"",InChI,1D,N,Y
+2757665,57756,WWUZIQQURGPMPG-KRWOKUGFSA-O,InChIKey,1D,N,Y
+2757667,57756,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO,SMILES,1D,N,Y
+2757668,57759,Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-],SMILES,1D,N,Y
+2757669,57759,YRRAGUMVDQQZIY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757670,57759,""InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1"",InChI,1D,N,Y
+2757672,57781,HZDCAHRLLXEQFY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757671,57781,""InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1"",InChI,1D,N,Y
+2757673,57781,C[NH2+]CCOP([O-])([O-])=O,SMILES,1D,N,Y
+2757674,57782,JOVLCJDINAUYJW-VWUMJDOOSA-M,InChIKey,1D,N,Y
+2757676,57782,""InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2756698,50260,""InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2756699,50260,CSCCCC(=O)C(O)=O,SMILES,1D,N,Y
+2756705,50301,[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O,SMILES,1D,N,Y
+2756704,50301,""InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1"",InChI,1D,N,Y
+2756703,50301,ISTOHHFNKVUOKP-BRUMOIPRSA-N,InChIKey,1D,N,Y
+2756707,50311,CIISBYKBBMFLEZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756708,50311,""InChI=1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2"",InChI,1D,N,Y
+2756706,50311,C1CNOC1,SMILES,1D,N,Y
+2756710,50358,HEYBXKVTQOEUTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756709,50358,""InChI=1S/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1"",InChI,1D,N,Y
+2756711,50358,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC,SMILES,1D,N,Y
+2756714,50386,[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2756712,50386,""InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2"",InChI,1D,N,Y
+2756713,50386,NSKJTUFFDRENDM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756717,50392,""InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)"",InChI,1D,N,Y
+2756715,50392,NWCHELUCVWSRRS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756716,50392,CC(O)(C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2756719,50400,""InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1"",InChI,1D,N,Y
+2756718,50400,[H][C@@]12Cc3ccccc3CN1CCc1ccccc21,SMILES,1D,N,Y
+2756720,50400,BRLDZKPJJNASGG-KRWDZBQOSA-N,InChIKey,1D,N,Y
+2756722,50438,""InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3"",InChI,1D,N,Y
+2756723,50438,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,SMILES,1D,N,Y
+2756721,50438,DQDAYGNAKTZFIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756725,50451,IQBGVZDRJBTLDN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756724,50451,""InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)"",InChI,1D,N,Y
+2756726,50451,CC(C)C(O)CCC(C)CC(O)=O,SMILES,1D,N,Y
+2757167,52432,""InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2757165,52432,QVDPWQVOSKJUES-JMOYVIBVSA-N,InChIKey,1D,N,Y
+2757166,52432,[H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2757168,52442,MRKTUVZZZRUSQR-JPUVNKLSSA-N,InChIKey,1D,N,Y
+2757520,57292,""InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2757518,57292,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O,SMILES,1D,N,Y
+2757521,57308,HUHWZXWWOFSFKF-UHFFFAOYSA-F,InChIKey,1D,N,Y
+2757522,57308,""InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8"",InChI,1D,N,Y
+2757523,57308,[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O,SMILES,1D,N,Y
+2757524,57313,C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2757526,57321,IHVFHZGGMJDGGZ-VPXVXCNZSA-H,InChIKey,1D,N,Y
+2757525,57321,""InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27+/m1/s1"",InChI,1D,N,Y
+2757527,57321,[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@](C(=O)[O-])(O)CC(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2757528,57331,""InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2757529,57331,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N,SMILES,1D,N,Y
+2757530,57331,XLURBJBQJZCJHJ-TYHXJLICSA-J,InChIKey,1D,N,Y
+2757532,57339,""InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1"",InChI,1D,N,Y
+2757531,57339,CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2757533,57339,BVEJAKPMABGOEE-JQQGIELXSA-I,InChIKey,1D,N,Y
+2757534,57352,""InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2757535,57352,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+],SMILES,1D,N,Y
+2757536,57352,HHFBTTVZSVBPFP-CITAKDKDSA-K,InChIKey,1D,N,Y
+2757539,57354,DEPSOKCZMQPCBI-TYHXJLICSA-J,InChIKey,1D,N,Y
+2757537,57354,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2756360,48968,""InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1"",InChI,1D,N,Y
+2756361,48968,INCSWYKICIYAHB-WDSKDSINSA-N,InChIKey,1D,N,Y
+2756362,48968,O[C@H]1C=CC=C([C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2756364,48969,""InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1"",InChI,1D,N,Y
+2756365,48969,INCSWYKICIYAHB-PHDIDXHHSA-N,InChIKey,1D,N,Y
+2756363,48969,O[C@@H]1C=CC=C([C@H]1O)C(O)=O,SMILES,1D,N,Y
+2756367,48980,Oc1ccc2cccnc2c1,SMILES,1D,N,Y
+2756366,48980,XCRPPAPDRUBKRJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756368,48980,""InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H"",InChI,1D,N,Y
+2756371,48985,Clc1cccc2cccnc12,SMILES,1D,N,Y
+2756369,48985,InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,InChI,1D,N,Y
+2756370,48985,RUSMDMDNFUYZTM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756727,50466,WXBXVVIUZANZAU-HJWRWDBZSA-N,InChIKey,1D,N,Y
+2756729,50466,""InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-"",InChI,1D,N,Y
+2756728,50466,CCCCCCC\C=C/C(O)=O,SMILES,1D,N,Y
+2756732,50487,FUCUVXOXNOUYJN-ICWBMWKASA-N,InChIKey,1D,N,Y
+2756730,50487,""InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-"",InChI,1D,N,Y
+2756731,50487,OC(=O)\C=C/C=C/C=C,SMILES,1D,N,Y
+2756734,50508,""InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1"",InChI,1D,N,Y
+2756733,50508,DHHVAGZRUROJKS-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2756735,50508,CC(C)([NH3+])Cc1ccccc1,SMILES,1D,N,Y
+2756737,50517,ZNCHPOYZMVVJCK-ZANKPZNPSA-N,InChIKey,1D,N,Y
+2756738,50517,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C,SMILES,1D,N,Y
+2756736,50517,""InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2756741,50528,QRMADBXCFSIJKL-SCRDCRAPSA-N,InChIKey,1D,N,Y
+2756739,50528,Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C,SMILES,1D,N,Y
+2756740,50528,""InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1"",InChI,1D,N,Y
+2756742,50531,OAWHMSFCLIYBHE-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2756743,50531,""InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1"",InChI,1D,N,Y
+2756744,50542,CC1CCc2c(C)coc2C1,SMILES,1D,N,Y
+2756746,50542,""InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3"",InChI,1D,N,Y
+2756745,50542,YGWKXXYGDYYFJU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756749,50544,YGWKXXYGDYYFJU-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2756747,50544,C[C@H]1CCc2c(C)coc2C1,SMILES,1D,N,Y
+2756748,50544,""InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1"",InChI,1D,N,Y
+2757173,52445,InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H,InChI,1D,N,Y
+2757171,52445,PCCVSPMFGIFTHU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757176,52460,InChI=1S/Nb/i1+0,InChI,1D,N,Y
+2757170,52442,""InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1"",InChI,1D,N,Y
+2757169,52442,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757174,52460,GUCVJGMIXFAOAE-IGMARMGPSA-N,InChIKey,1D,N,Y
+2757175,52460,[93Nb],SMILES,1D,N,Y
+2757178,52462,InChI=1S/W/i1-1,InChI,1D,N,Y
+2757179,52462,[183W],SMILES,1D,N,Y
+2757177,52462,WFKWXMTUELFFGS-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2757181,52469,CJLVUWULFKHGFB-NZCAJUPMSA-N,InChIKey,1D,N,Y
+2757182,52469,C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O,SMILES,1D,N,Y
+2757180,52469,""InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1"",InChI,1D,N,Y
+2757183,52480,[*]O\C(S([*])(=O)=O)=N/[*],SMILES,1D,N,Y
+2757185,52486,[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CO)C(C)C,SMILES,1D,N,Y
+2757184,52486,WSKGRAGZAQRSED-SLFFLAALSA-N,InChIKey,1D,N,Y
+2757186,52486,""InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1"",InChI,1D,N,Y
+2757187,52491,C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O,SMILES,1D,N,Y
+2757189,52510,InChI=1S/C8H6ClN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H,InChI,1D,N,Y
+2757188,52510,QZOPRMWFYVGPAI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757190,52510,Cln1ccc2ccccc12,SMILES,1D,N,Y
+2757192,52544,""InChI=1S/C40H26N8/c1-2-26-17-28-9-10-34(45-28)22-39-36(21-35(48-39)20-31-8-7-27(44-31)16-23(1)41-26)40-37-13-11-32(46-37)18-29-5-3-24(42-29)15-25-4-6-30(43-25)19-33-12-14-38(40)47-33/h1-22,41-42,47-48H/b23-16-,24-15-,25-15-,26-17-,27-16-,28-17-,29-18-,30-19-,31-20-,32-18-,33-19-,34-22-,35-20-,39-22-,40-37-,40-38-"",InChI,1D,N,Y
+2757191,52544,c1cc2cc3ccc([nH]3)c(-c3cc4cc5ccc(cc6ccc(cc7ccc(cc3[nH]4)n7)[nH]6)n5)c3ccc(cc4ccc(cc1n2)[nH]4)n3,SMILES,1D,N,Y
+2757193,52544,FVWKJVIYUMMXQX-ITSBINMUSA-N,InChIKey,1D,N,Y
+2757172,52445,N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N,SMILES,1D,N,Y
+2757194,52545,""InChI=1S/C40H26N8/c1-5-27-19-31-9-13-35(45-31)39(36-14-10-32(46-36)20-28-6-2-24(42-28)17-23(1)41-27)40-37-15-11-33(47-37)21-29-7-3-25(43-29)18-26-4-8-30(44-26)22-34-12-16-38(40)48-34/h1-22,41,43,46,48H/b23-17-,24-17-,25-18-,26-18-,27-19-,28-20-,29-21-,30-22-,31-19-,32-20-,33-21-,34-22-,39-35+,39-36+,40-37+,40-38+"",InChI,1D,N,Y
+2757196,52545,WFNAZWVAQCIMFH-NNOJRWIMSA-N,InChIKey,1D,N,Y
+2757195,52545,c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc(cc6ccc(cc7ccc3[nH]7)n6)[nH]5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3,SMILES,1D,N,Y
+2757198,52558,""InChI=1S/C21H14N4O/c26-12-13-7-20-10-18-4-3-16(23-18)8-14-1-2-15(22-14)9-17-5-6-19(24-17)11-21(13)25-20/h1-12,22,25H/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-"",InChI,1D,N,Y
+2757197,52558,O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3,SMILES,1D,N,Y
+2757199,52558,ANAVQYSJOUMZRI-YLHWRNOOSA-N,InChIKey,1D,N,Y
+2757202,52560,C1c2ccc(\C=C3\C=CC(C=c4ccc(=Cc5ccc1[nH]5)[nH]4)=N\3)[nH]2,SMILES,1D,N,Y
+2757201,52560,IQDRAVRWQIIASA-VZPOTTSCSA-N,InChIKey,1D,N,Y
+2757200,52560,""InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-11,21,23-24H,12H2/b13-9-,14-10-,17-11-"",InChI,1D,N,Y
+2757566,57453,Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2757564,57453,""InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11-,12-/m0/s1"",InChI,1D,N,Y
+2757565,57453,MSTNYGQPCMXVAQ-RYUDHWBXSA-L,InChIKey,1D,N,Y
+2757567,57457,[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12,SMILES,1D,N,Y
+2757568,57457,""InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1"",InChI,1D,N,Y
+2757569,57457,VVIAGPKUTFNRDU-STQMWFEESA-L,InChIKey,1D,N,Y
+2757572,57475,""InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1"",InChI,1D,N,Y
+2757570,57475,LJCWONGJFPCTTL-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2757571,57475,[NH3+][C@@H](C([O-])=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2757575,57486,NC(=[NH2+])NCCCC([O-])=O,SMILES,1D,N,Y
+2757573,57486,""InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)"",InChI,1D,N,Y
+2757574,57486,TUHVEAJXIMEOSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757578,57491,C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13,SMILES,1D,N,Y
+2757576,57491,HKSZLNNOFSGOKW-FYTWVXJKSA-O,InChIKey,1D,N,Y
+2757577,57491,""InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1"",InChI,1D,N,Y
+2757580,57494,PSXWNITXWWECNY-WPTIAVDBSA-L,InChIKey,1D,N,Y
+2757579,57494,""InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15?/m0/s1"",InChI,1D,N,Y
+2757581,57494,C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O,SMILES,1D,N,Y
+2757584,57498,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757582,57498,""InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1"",InChI,1D,N,Y
+2757583,57498,WFPZSXYXPSUOPY-ROYWQJLOSA-L,InChIKey,1D,N,Y
+2757586,57506,[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O,SMILES,1D,N,Y
+2757585,57506,""InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1"",InChI,1D,N,Y
+2757587,57506,NYPYHUZRZVSYKL-ZETCQYMHSA-M,InChIKey,1D,N,Y
+2757591,57531,""InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2757590,57531,LFZGUGJDVUUGLK-REOHCLBHSA-M,InChIKey,1D,N,Y
+2757592,57531,[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O,SMILES,1D,N,Y
+2757593,57539,MRVYFOANPDTYBY-UZAAGFTCSA-F,InChIKey,1D,N,Y
+2757562,57438,""InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15-"",InChI,1D,N,Y
+2756374,49005,""InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)"",InChI,1D,N,Y
+2756373,49005,OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O,SMILES,1D,N,Y
+2756372,49005,BOFQWVMAQOTZIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756375,49026,[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2756376,49026,SQVRNKJHWKZAKO-YRMXFSIDSA-N,InChIKey,1D,N,Y
+2756377,49026,""InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1"",InChI,1D,N,Y
+2756378,49041,InChI=1S/Bi.4H/q-1;;;;,InChI,1D,N,Y
+2756379,49041,[H][Bi-]([H])([H])[H],SMILES,1D,N,Y
+2756380,49041,QLTFCGNOBJEBPK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756381,49060,JPIJQSOTBSSVTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756382,49060,""InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)"",InChI,1D,N,Y
+2756383,49060,OCC(O)C(O)C(O)=O,SMILES,1D,N,Y
+2756386,49075,[H]C(=O)C(CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2756384,49075,""InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2756385,49075,NMUKFRCHLYPKSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756390,49091,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2756391,49091,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1"",InChI,1D,N,Y
+2756392,49091,LKDRXBCSQODPBY-VANKVMQKSA-N,InChIKey,1D,N,Y
+2756394,49108,VJNCICVKUHKIIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756393,49108,OC(=O)C1CC2=CC(=O)C(=O)C=C2N1,SMILES,1D,N,Y
+2756395,49108,""InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)"",InChI,1D,N,Y
+2756397,49126,OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2756396,49126,ZCXUVYAZINUVJD-IVMDWMLBSA-N,InChIKey,1D,N,Y
+2756398,49126,""InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1"",InChI,1D,N,Y
+2756401,49166,PAXWQORCRCBOCU-RPDRGXCHSA-N,InChIKey,1D,N,Y
+2756399,49166,N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O,SMILES,1D,N,Y
+2756400,49166,""InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1"",InChI,1D,N,Y
+2756403,49168,""InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)"",InChI,1D,N,Y
+2756404,49168,WTDRDQBEARUVNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756402,49168,NC(Cc1ccc(O)c(O)c1)C(O)=O,SMILES,1D,N,Y
+2756406,49169,WTDRDQBEARUVNC-ZCFIWIBFSA-N,InChIKey,1D,N,Y
+2756407,49169,N[C@H](Cc1ccc(O)c(O)c1)C(O)=O,SMILES,1D,N,Y
+2756405,49169,""InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1"",InChI,1D,N,Y
+2756408,49175,CCCCCCCCCCCCCC(C)C(O)C(O)=O,SMILES,1D,N,Y
+2756410,49175,HNRNFABXNZGOFG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756750,50547,""InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2756752,50547,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O,SMILES,1D,N,Y
+2756751,50547,MFGPUMDDJCTHOI-UMMCILCDSA-N,InChIKey,1D,N,Y
+2756755,50560,VANPZBANAIIRJW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756753,50560,InChI=1S/2U,InChI,1D,N,Y
+2756754,50560,[U]#[U],SMILES,1D,N,Y
+2756758,50591,MYWAIWDQTCHPTH-LJAIZBFVSA-N,InChIKey,1D,N,Y
+2756757,50591,[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2756756,50591,""InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1"",InChI,1D,N,Y
+2756759,50604,""InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)"",InChI,1D,N,Y
+2756760,50604,HKEAOVFNWRDVAJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756761,50604,CSCCC(=O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2756764,50615,""InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1"",InChI,1D,N,Y
+2756763,50615,N[C@H](CCC(O)=O)C#N,SMILES,1D,N,Y
+2756762,50615,DXWQLTOXWVWMOH-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2756765,50623,""InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)"",InChI,1D,N,Y
+2756766,50623,CC(=O)SCCC(S)CCCCC(N)=O,SMILES,1D,N,Y
+2756767,50623,WXCOTNFMLYTGPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756769,50639,[O-][N+](=O)c1ccc([N+]([O-])=O)c2ccccc12,SMILES,1D,N,Y
+2756768,50639,GQBQDMFMXMUHAA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756770,50639,InChI=1S/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,InChI,1D,N,Y
+2756772,50641,InChI=1S/C10H6N2O4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6H,InChI,1D,N,Y
+2756773,50641,[O-][N+](=O)c1ccc2cccc([N+]([O-])=O)c2c1,SMILES,1D,N,Y
+2756771,50641,ZAIDGMWHINKYFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756776,50668,PLJAKLUDUPBLGD-VLWZLFBZSA-N,InChIKey,1D,N,Y
+2756775,50668,""InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1"",InChI,1D,N,Y
+2756774,50668,[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO,SMILES,1D,N,Y
+2756777,50675,N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O,SMILES,1D,N,Y
+2756778,50675,""InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1"",InChI,1D,N,Y
+2756779,50675,QLTSDROPCWIKKY-ZMYKSUFESA-N,InChIKey,1D,N,Y
+2756780,50681,""InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1"",InChI,1D,N,Y
+2756782,50681,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2756781,50681,FBOZXECLQNJBKD-ZDUSSCGKSA-L,InChIKey,1D,N,Y
+2757206,52613,""InChI=1S/C27H24N6O3/c34-25(31-16-19-1-7-28-8-2-19)22-13-23(26(35)32-17-20-3-9-29-10-4-20)15-24(14-22)27(36)33-18-21-5-11-30-12-6-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)"",InChI,1D,N,Y
+2757205,52613,O=C(NCc1ccncc1)c1cc(cc(c1)C(=O)NCc1ccncc1)C(=O)NCc1ccncc1,SMILES,1D,N,Y
+2757204,52613,SICFTTRJRGHNEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757209,52617,""InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)"",InChI,1D,N,Y
+2757207,52617,CLGFIVUFZRGQRP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757208,52617,Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1,SMILES,1D,N,Y
+2757212,52621,[6Li],SMILES,1D,N,Y
+2757210,52621,InChI=1S/Li/i1-1,InChI,1D,N,Y
+2757211,52621,WHXSMMKQMYFTQS-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2757215,52628,InChI=1S/Be/i1+0,InChI,1D,N,Y
+2757214,52628,[9Be],SMILES,1D,N,Y
+2757213,52628,ATBAMAFKBVZNFJ-IGMARMGPSA-N,InChIKey,1D,N,Y
+2757217,52630,[63Cu],SMILES,1D,N,Y
+2757218,52630,RYGMFSIKBFXOCR-BJUDXGSMSA-N,InChIKey,1D,N,Y
+2757216,52630,InChI=1S/Cu/i1-1,InChI,1D,N,Y
+2757220,52632,ZLMJMSJWJFRBEC-IGMARMGPSA-N,InChIKey,1D,N,Y
+2757219,52632,InChI=1S/K/i1+0,InChI,1D,N,Y
+2757221,52632,[39K],SMILES,1D,N,Y
+2757223,52636,[129I],SMILES,1D,N,Y
+2757222,52636,ZCYVEMRRCGMTRW-NJFSPNSNSA-N,InChIKey,1D,N,Y
+2757224,52636,InChI=1S/I/i1+2,InChI,1D,N,Y
+2757225,52643,*C(OC(COP(OP(O)(=O)O)(=O)O)COC(*)=O)=O,SMILES,1D,N,Y
+2757227,52649,CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2757228,52649,JZWNYZVVZXZRRH-YFKVPUFHSA-N,InChIKey,1D,N,Y
+2757226,52649,""InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1"",InChI,1D,N,Y
+2757231,52650,C[C@H](C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O)\C=C(/C)\C=C\[C@@H]1OC(=O)C=C[C@@H]1C,SMILES,1D,N,Y
+2757675,57782,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O,SMILES,1D,N,Y
+2757679,57783,NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757677,57783,""InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1"",InChI,1D,N,Y
+2757678,57783,ACFIXJIJDZMPPO-NNYOXOHSSA-J,InChIKey,1D,N,Y
+2757682,57808,QLAHWTNCEYYDRR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757680,57808,[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757681,57808,""InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1"",InChI,1D,N,Y
+2757683,57832,CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O,SMILES,1D,N,Y
+2757684,57833,Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1,SMILES,1D,N,Y
+2757685,57833,""InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1"",InChI,1D,N,Y
+2757686,57833,OZOUTQJDMGSCPN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757689,57835,[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757688,57835,""InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1"",InChI,1D,N,Y
+2757687,57835,NEDQLXHBVHSKNV-STQMWFEESA-P,InChIKey,1D,N,Y
+2757690,57846,KNYGWWDTPGSEPD-LFRDXLMFSA-L,InChIKey,1D,N,Y
+2756409,49175,""InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)"",InChI,1D,N,Y
+2756411,49188,[H]C(=O)C(C)[*],SMILES,1D,N,Y
+2756412,49197,""InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1"",InChI,1D,N,Y
+2756413,49197,OKLGKGPAZUNROU-YUMQZZPRSA-N,InChIKey,1D,N,Y
+2756784,50694,[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C,SMILES,1D,N,Y
+2756783,50694,""InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1"",InChI,1D,N,Y
+2756785,50694,DYKFCLLONBREIL-KVUCHLLUSA-N,InChIKey,1D,N,Y
+2756787,50726,""InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1"",InChI,1D,N,Y
+2756788,50726,DCAZOLWWPLSROK-DXHGDTBASA-N,InChIKey,1D,N,Y
+2756786,50726,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2756789,50762,CGCGAIDHWUSRHO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756791,50762,""InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)"",InChI,1D,N,Y
+2756790,50762,CSCCCCCCC(NO)C(O)=O,SMILES,1D,N,Y
+2756792,50768,CSCCCCCC(N(O)O)C(O)=O,SMILES,1D,N,Y
+2756794,50768,""InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2756793,50768,PBLLFERESQOVTJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756795,50771,ONGWDJKIJUAIOD-AVRCVIBKSA-N,InChIKey,1D,N,Y
+2756796,50771,""InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+"",InChI,1D,N,Y
+2756797,50771,C1(C(=C(C(C(=C1OC)O)=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O,SMILES,1D,N,Y
+2756799,50842,""InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3"",InChI,1D,N,Y
+2756798,50842,NVGOPFQZYCNLDU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756800,50842,C(C1=CC(=CC=C1)N2C(C(=C(C=N2)NC)Cl)=O)(F)(F)F,SMILES,1D,N,Y
+2756803,50869,CC(C)(S)[C@H](N)C(O)=O,SMILES,1D,N,Y
+2756801,50869,VVNCNSJFMMFHPL-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2756802,50869,""InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1"",InChI,1D,N,Y
+2756804,50931,[H]\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12,SMILES,1D,N,Y
+2756805,50931,""InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-"",InChI,1D,N,Y
+2756806,50931,WSPOMRSOLSGNFJ-AUWJEWJLSA-N,InChIKey,1D,N,Y
+2756808,50943,ZLULUXWJVBHEMS-SNAWJCMRSA-N,InChIKey,1D,N,Y
+2756809,50943,""InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+"",InChI,1D,N,Y
+2756807,50943,C\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1,SMILES,1D,N,Y
+2756811,50945,ZLULUXWJVBHEMS-KTBYTZPXSA-N,InChIKey,1D,N,Y
+2756812,50945,""InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m1/s1"",InChI,1D,N,Y
+2756810,50945,C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1,SMILES,1D,N,Y
+2756815,51016,""InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)"",InChI,1D,N,Y
+2756813,51016,[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1,SMILES,1D,N,Y
+2756814,51016,YUFWAVFNITUSHI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756816,51029,RQTOOFIXOKYGAN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2756818,51029,""InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2"",InChI,1D,N,Y
+2756817,51029,CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757229,52650,""InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27-,28+,32-/m1/s1"",InChI,1D,N,Y
+2757230,52650,QECBVZBMGUAZDL-JSADDXMJSA-N,InChIKey,1D,N,Y
+2757233,52673,""InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)"",InChI,1D,N,Y
+2757232,52673,IGAZHQIYONOHQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757234,52673,Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O,SMILES,1D,N,Y
+2757236,52682,BMRWNKZVCUKKSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757237,52682,CCC(O)CO,SMILES,1D,N,Y
+2757235,52682,""InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3"",InChI,1D,N,Y
+2757239,52686,BMRWNKZVCUKKSR-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2757238,52686,CC[C@H](O)CO,SMILES,1D,N,Y
+2757240,52686,""InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1"",InChI,1D,N,Y
+2757241,52712,[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,SMILES,1D,N,Y
+2757242,52712,""InChI=1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H"",InChI,1D,N,Y
+2757243,52712,JXBBWYGMTNAYNM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757244,52723,O.O.[Cl-].[Cl-].C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1,SMILES,1D,N,Y
+2757245,52723,WRAOQAUYBAGBEE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757246,52723,InChI=1S/3C12H8N2.2ClH.2H2O.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;/h3*1-8H;2*1H;2*1H2;/q;;;;;;;+2/p-2,InChI,1D,N,Y
+2757247,52730,Oc1cc(O)cc([*])c1,SMILES,1D,N,Y
+2757248,52731,Oc1cc(O)cc([*])c1,SMILES,1D,N,Y
+2757249,52739,WSKBRFDZDFZNSQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757250,52739,""InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)21-12-15(5-8-18(21)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)"",InChI,1D,N,Y
+2757251,52739,OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12,SMILES,1D,N,Y
+2757254,52766,""InChI=1S/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1"",InChI,1D,N,Y
+2757252,52766,Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1,SMILES,1D,N,Y
+2757253,52766,QQEYEWAWPJNTTJ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2757255,52770,CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,SMILES,1D,N,Y
+2757256,52770,""InChI=1S/C40H53N5O10/c1-21(2)16-29(42-33(47)14-15-34(48)49)38(52)43-30(17-22(3)4)39(53)45-36(23(5)6)40(54)44-31(19-25-8-11-27(46)12-9-25)37(51)41-26-10-13-28-24(7)18-35(50)55-32(28)20-26/h8-13,18,20-23,29-31,36,46H,14-17,19H2,1-7H3,(H,41,51)(H,42,47)(H,43,52)(H,44,54)(H,45,53)(H,48,49)/t29-,30-,31-,36-/m0/s1"",InChI,1D,N,Y
+2757257,52770,UVFAEQZFLBGVRM-MSMWPWNWSA-N,InChIKey,1D,N,Y
+2756414,49197,N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O,SMILES,1D,N,Y
+2756417,49207,""InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m1/s1"",InChI,1D,N,Y
+2756416,49207,RCMUGHFHXFHKNW-BPLDGKMQSA-N,InChIKey,1D,N,Y
+2756415,49207,[H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C,SMILES,1D,N,Y
+2756420,49237,XBGUIVFBMBVUEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756419,49237,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3"",InChI,1D,N,Y
+2756418,49237,CC(C)=CCCC(C)=C1CCC(C)=CC1,SMILES,1D,N,Y
+2756423,49242,CC(C)=CC\C=C(/C)C1CCC(C)=CC1,SMILES,1D,N,Y
+2756422,49242,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+"",InChI,1D,N,Y
+2756421,49242,YHBUQBJHSRGZNF-VGOFMYFVSA-N,InChIKey,1D,N,Y
+2756425,49243,YHBUQBJHSRGZNF-LULHVWEPSA-N,InChIKey,1D,N,Y
+2756424,49243,[H][C@]1(CCC(C)=CC1)C(\C)=C\CC=C(C)C,SMILES,1D,N,Y
+2756426,49243,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m0/s1"",InChI,1D,N,Y
+2756428,49263,XZRVRYFILCSYSP-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2756427,49263,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1"",InChI,1D,N,Y
+2756429,49263,[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C,SMILES,1D,N,Y
+2756430,49267,RYQHWGXLBQHJST-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756431,49267,c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56,SMILES,1D,N,Y
+2756432,49267,InChI=1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H,InChI,1D,N,Y
+2756435,49278,CC(C)C1=CC2=C(C)CCCC2(C)CC1,SMILES,1D,N,Y
+2756434,49278,""InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3"",InChI,1D,N,Y
+2756433,49278,VEGYMPQCXPVQJY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756438,49279,VEGYMPQCXPVQJY-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2756436,49279,CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1,SMILES,1D,N,Y
+2756437,49279,""InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1"",InChI,1D,N,Y
+2756439,49283,XXHDAWYDNSXJQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756441,49283,""InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)"",InChI,1D,N,Y
+2756440,49283,[H]C(CC)=CCC(O)=O,SMILES,1D,N,Y
+2756442,49286,PDSNLYSELAIEBU-XPCVCDNBSA-N,InChIKey,1D,N,Y
+2756444,49286,[H][C@@]12CC[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]3(C)C2=C,SMILES,1D,N,Y
+2756443,49286,""InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1"",InChI,1D,N,Y
+2756447,49301,""InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2"",InChI,1D,N,Y
+2756445,49301,C1CCC2CCCC2C1,SMILES,1D,N,Y
+2756446,49301,BNRNAKTVFSZAFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756448,49306,[H][C@@]12CCCC[C@]1([H])CCC2,SMILES,1D,N,Y
+2756450,49306,BNRNAKTVFSZAFA-DTORHVGOSA-N,InChIKey,1D,N,Y
+2756449,49306,""InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+"",InChI,1D,N,Y
+2756820,51032,NC1=NCC2N1c1ccccc1Cc1ccccc21,SMILES,1D,N,Y
+2756821,51032,WHWZLSFABNNENI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756819,51032,""InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)"",InChI,1D,N,Y
+2756823,51040,""InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H"",InChI,1D,N,Y
+2756822,51040,GNUCGROXDZMCJI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756824,51040,[H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1,SMILES,1D,N,Y
+2756826,51043,IKBKZGMPCYNSLU-RGVLZGJSSA-N,InChIKey,1D,N,Y
+2756827,51043,""InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+"",InChI,1D,N,Y
+2756825,51043,CCCCCNC(=N)N\N=C\c1c[nH]c2ccc(OC)cc12,SMILES,1D,N,Y
+2756829,51045,Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2756830,51045,""InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H"",InChI,1D,N,Y
+2756828,51045,UKPBEPCQTDRZSE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756831,51058,AYOLELPCNDVZKZ-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2756833,51058,O[C@@H](CC(O)=O)c1ccccc1,SMILES,1D,N,Y
+2756832,51058,""InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1"",InChI,1D,N,Y
+2756835,51098,""InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)"",InChI,1D,N,Y
+2756834,51098,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12,SMILES,1D,N,Y
+2756836,51098,RAHBGWKEPAQNFF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756839,51103,Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1,SMILES,1D,N,Y
+2756837,51103,""InChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)"",InChI,1D,N,Y
+2756838,51103,OUVXYXNWSVIOSJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756840,51124,CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F,SMILES,1D,N,Y
+2756841,51124,QFNRXPJMRSOECW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756842,51124,""InChI=1S/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(23,21)22/h5-11H,1-4H3"",InChI,1D,N,Y
+2756844,51147,O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1,SMILES,1D,N,Y
+2756845,51147,""InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1"",InChI,1D,N,Y
+2756843,51147,APVQOOKHDZVJEX-QTPLPEIMSA-N,InChIKey,1D,N,Y
+2756846,51172,HYEHJNISMFGGMR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756848,51172,InChI=1S/H10O15Si10/c1-16-6-18-2-19-7-17(1)9-21-3-20(8-16)12-24-5-25(13-21)15-23(11-19)4-22(10-18)14-24/h16-25H,InChI,1D,N,Y
+2756847,51172,[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1,SMILES,1D,N,Y
+2756851,51179,""InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1"",InChI,1D,N,Y
+2756849,51179,GBKONKCASNNUQD-VGHSCWAPSA-N,InChIKey,1D,N,Y
+2756850,51179,[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1,SMILES,1D,N,Y
+2756853,51195,CRYATLIDHPPXDV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756852,51195,""InChI=1S/C3H4O/c1-2-4-3-1/h1-2H,3H2"",InChI,1D,N,Y
+2756854,51195,C1OC=C1,SMILES,1D,N,Y
+2756857,51199,""InChI=1S/C60H88O4/c1-53(2,3)33-57(13,14)45-25-37-21-39-27-46(58(15,16)34-54(4,5)6)29-41(50(39)62)23-43-31-48(60(19,20)36-56(10,11)12)32-44(52(43)64)24-42-30-47(59(17,18)35-55(7,8)9)28-40(51(42)63)22-38(26-45)49(37)61/h25-32,61-64H,21-24,33-36H2,1-20H3"",InChI,1D,N,Y
+2756855,51199,KCUQVAUQRGDGKP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756856,51199,CC(C)(C)CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5O)C(C)(C)CC(C)(C)C)c4O)C(C)(C)CC(C)(C)C)c3O)C(C)(C)CC(C)(C)C,SMILES,1D,N,Y
+2756860,51204,QHOWMEYTMINRGN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756859,51204,InChI=1S/C24H16O4/c1-5-17-13-18(6-1)26-20-8-3-10-22(15-20)28-24-12-4-11-23(16-24)27-21-9-2-7-19(14-21)25-17/h1-16H,InChI,1D,N,Y
+2756858,51204,c1cc2cc(c1)oc1cccc(c1)oc1cccc(c1)oc1cccc(c1)o2,SMILES,1D,N,Y
+2756863,51228,""InChI=1S/C44H28N4.Mg/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;"",InChI,1D,N,Y
+2756862,51228,C1=2N3C(C(=C4N=C(C(=C5N(C(=C(C6=NC(=C1C7=CC=CC=C7)C=C6)C8=CC=CC=C8)C=C5)[Mg]3)C=9C=CC=CC9)C=C4)C=%10C=CC=CC%10)=CC2,SMILES,1D,N,Y
+2756861,51228,XEHJAWQTIIXDON-DAJBKUBHSA-N,InChIKey,1D,N,Y
+2756866,51229,c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Mg]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31,SMILES,1D,N,Y
+2756864,51229,NIQREIWCURIAMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756865,51229,InChI=1S/C32H16N8.Mg/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2,InChI,1D,N,Y
+2756869,51247,MPLHNVLQVRSVEE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757258,52773,O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C(O)=O,SMILES,1D,N,Y
+2757260,52785,JZRAOXRUPYISEN-MOEPPVLCSA-N,InChIKey,1D,N,Y
+2757259,52785,""InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1"",InChI,1D,N,Y
+2757261,52785,COC1=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C(O)=O)C(O)=O)=CC=C1O,SMILES,1D,N,Y
+2757263,52803,""InChI=1S/C45H58N6S2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4"",InChI,1D,N,Y
+2757264,52803,FITLPWMOYIANJO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757262,52803,[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1,SMILES,1D,N,Y
+2757266,52836,[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12,SMILES,1D,N,Y
+2757265,52836,""InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2"",InChI,1D,N,Y
+2757267,52836,AZXGXVQWEUFULR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757270,52850,""InChI=1S/C30H49N3/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5/h14-21,25-26H,6-13,22-24,27H2,1-5H3/q+2"",InChI,1D,N,Y
+2757269,52850,[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC,SMILES,1D,N,Y
+2757268,52850,OKZXHSSXTVFTDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757273,52866,""InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1"",InChI,1D,N,Y
+2757272,52866,IOOMXAQUNPWDLL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757271,52866,C=12C(=C3C=CC(=CC3=[O+]C1C=C(C=C2)N(CC)CC)N(CC)CC)C4=C(C=C(C=C4)S(=O)(=O)[O-])S([O-])(=O)=O,SMILES,1D,N,Y
+2757276,52874,""InChI=1S/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2"",InChI,1D,N,Y
+2757274,52874,HXGQVXOCXMCBNP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757275,52874,[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O,SMILES,1D,N,Y
+2757278,52875,TWDVADZFOIKVNO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757277,52875,[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2757279,52875,""InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2"",InChI,1D,N,Y
+2757282,52892,WVFBOQGCAKHVGN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757281,52892,CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C,SMILES,1D,N,Y
+2757280,52892,""InChI=1S/C52H59N4O19/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52/h10-17,20-23H,18-19,24-31H2,1-9H3/q+1"",InChI,1D,N,Y
+2757283,52919,""InChI=1S/C30H27N2S2/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28/h6-19H,4-5H2,1-3H3/q+1"",InChI,1D,N,Y
+2757594,57539,""InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2757595,57539,O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2757597,57557,C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2757598,57557,SIGQQUBJQXSAMW-ZCFIWIBFSA-J,InChIKey,1D,N,Y
+2757596,57557,""InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-4/t6-/m1/s1"",InChI,1D,N,Y
+2757601,57568,[O-]C(=O)CC(\C=C\C(=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757600,57568,WHGVLEMQINVDLH-OWOJBTEDSA-K,InChIKey,1D,N,Y
+2757599,57568,""InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b2-1+"",InChI,1D,N,Y
+2757604,57572,OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O,SMILES,1D,N,Y
+2757602,57572,SYVORCSTSYHSPN-NJYNAKMISA-L,InChIKey,1D,N,Y
+2757603,57572,""InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12?,14-/m1/s1"",InChI,1D,N,Y
+2757605,57594,MYFVWSDZEBSNKM-REOHCLBHSA-N,InChIKey,1D,N,Y
+2757606,57594,""InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1"",InChI,1D,N,Y
+2757607,57594,NC(=O)OC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757608,57596,UIVJXHWSIFBBCY-WDQPOOCWSA-M,InChIKey,1D,N,Y
+2757609,57596,C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+],SMILES,1D,N,Y
+2757610,57596,""InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1"",InChI,1D,N,Y
+2757613,57604,O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2757612,57604,""InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1"",InChI,1D,N,Y
+2757611,57604,LJQLQCAXBUHEAZ-UWTATZPHSA-J,InChIKey,1D,N,Y
+2757614,57608,""InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1"",InChI,1D,N,Y
+2757616,57608,DPJKHFICSGCNIR-HRENORGGSA-L,InChIKey,1D,N,Y
+2757615,57608,C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)[O-])(=O)[O-],SMILES,1D,N,Y
+2757618,57631,""InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-2/t8-,9-,10+,11+,12-,14?,16+/m0/s1"",InChI,1D,N,Y
+2757617,57631,C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO,SMILES,1D,N,Y
+2757619,57631,LOULRGSWJAXPFN-RJJWCKLQSA-L,InChIKey,1D,N,Y
+2757620,57643,[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)([O-])=O,SMILES,1D,N,Y
+2757623,57644,""InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1"",InChI,1D,N,Y
+2757621,57644,O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O,SMILES,1D,N,Y
+2757622,57644,CWVRJTMFETXNAD-JUHZACGLSA-M,InChIKey,1D,N,Y
+2757624,57646,[H][C@]1(O[C@@](C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2757626,57651,O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O,SMILES,1D,N,Y
+2757625,57651,ALQNUOMIEBHXQG-CRCLSJGQSA-L,InChIKey,1D,N,Y
+2757627,57651,""InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1"",InChI,1D,N,Y
+2757628,57653,""InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1"",InChI,1D,N,Y
+2757630,57653,C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)[O-],SMILES,1D,N,Y
+2757629,57653,PALQXFMLVVWXFD-KODRXGBYSA-M,InChIKey,1D,N,Y
+2757632,57657,MNCVVTFLNVITRD-RLFCDOPRSA-O,InChIKey,1D,N,Y
+2757633,57657,[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H],SMILES,1D,N,Y
+2757631,57657,""InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1"",InChI,1D,N,Y
+2757635,57661,GNISQJGXJIDKDJ-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2757636,57661,""InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2757634,57661,[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757637,57670,[O-]C(=O)CNC([*])=O,SMILES,1D,N,Y
+2757638,57674,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O,SMILES,1D,N,Y
+2756459,49375,ZBNZXTGUTAYRHI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756458,49375,Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1,SMILES,1D,N,Y
+2756457,49375,""InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)"",InChI,1D,N,Y
+2756464,49388,UVCQMCCIAHQDAF-RNTVPSGKSA-N,InChIKey,1D,N,Y
+2756867,51247,""InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2"",InChI,1D,N,Y
+2756868,51247,[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O,SMILES,1D,N,Y
+2756872,51249,KWHCBZDWVYWWLE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756871,51249,CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O,SMILES,1D,N,Y
+2756870,51249,""InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)23-8-7-20(11-26(23)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)"",InChI,1D,N,Y
+2756874,51250,KJIGIGGGBKHAAA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756873,51250,""InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)26-11-20(7-8-23(26)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)"",InChI,1D,N,Y
+2756875,51250,CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O,SMILES,1D,N,Y
+2756877,51283,[H]C(=O)C(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2756876,51283,NZAAQWRNVFEKME-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756878,51283,""InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)"",InChI,1D,N,Y
+2756880,51287,O=C1c2ccccc2C(=O)c2cc3ccccc3cc12,SMILES,1D,N,Y
+2756881,51287,LZPBKINTWROMEA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756879,51287,InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H,InChI,1D,N,Y
+2756884,51314,FC=C,SMILES,1D,N,Y
+2756883,51314,XUCNUKMRBVNAPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756882,51314,""InChI=1S/C2H3F/c1-2-3/h2H,1H2"",InChI,1D,N,Y
+2756886,51343,""InChI=1S/2C16H19N3O4S.C16H20N2/c2*1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-10,17-18H,11-14H2/t2*9-,10-,11+,14-;/m11./s1"",InChI,1D,N,Y
+2756885,51343,[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2756887,51343,RHKWJSNGCNASTF-PHGYPNQBSA-N,InChIKey,1D,N,Y
+2756890,51370,Cl[C]Cl,SMILES,1D,N,Y
+2756888,51370,PFBUKDPBVNJDEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756889,51370,InChI=1S/CCl2/c2-1-3,InChI,1D,N,Y
+2756893,51375,HZVOZRGWRWCICA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756892,51375,InChI=1S/CH2/h1H2,InChI,1D,N,Y
+2756891,51375,[H][C][H],SMILES,1D,N,Y
+2756895,51393,""InChI=1S/C42H54N6/c1-37(2)25-13-15-27(43-25)38(3,4)29-17-19-31(45-29)40(7,8)33-21-23-35(47-33)42(11,12)36-24-22-34(48-36)41(9,10)32-20-18-30(46-32)39(5,6)28-16-14-26(37)44-28/h13-24,43-48H,1-12H3"",InChI,1D,N,Y
+2756894,51393,CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2,SMILES,1D,N,Y
+2756896,51393,GVMQSTYLYYBMCU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756897,51397,WDCYWAQPCXBPJA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756898,51397,InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,InChI,1D,N,Y
+2757691,57846,""InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1"",InChI,1D,N,Y
+2757692,57846,C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2757694,57851,C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2,SMILES,1D,N,Y
+2757693,57851,QQXLDOJGLXJCSE-KNVOCYPGSA-O,InChIKey,1D,N,Y
+2757695,57851,""InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+"",InChI,1D,N,Y
+2757696,57853,""InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)"",InChI,1D,N,Y
+2757698,57853,[NH3+]CCS([O-])=O,SMILES,1D,N,Y
+2757697,57853,VVIUBCNYACGLLV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757701,57856,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,InChIKey,1D,N,Y
+2757699,57856,""InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1"",InChI,1D,N,Y
+2757700,57856,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757703,57857,""InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1"",InChI,1D,N,Y
+2757704,57857,LJLLAWRMBZNPMO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757702,57857,CC(=O)NCCC([O-])=O,SMILES,1D,N,Y
+2757707,57858,""InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16?"",InChI,1D,N,Y
+2757705,57858,RKUNBYITZUJHSG-SPUOUPEWSA-O,InChIKey,1D,N,Y
+2757706,57858,C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1,SMILES,1D,N,Y
+2757709,57861,AUTOLBMXDDTRRT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757710,57861,CC1NC(=O)NC1CCCCCC([O-])=O,SMILES,1D,N,Y
+2757708,57861,""InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1"",InChI,1D,N,Y
+2757711,57865,DJJCXFVJDGTHFX-XVFCMESISA-L,InChIKey,1D,N,Y
+2757712,57865,O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2757713,57865,""InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2757715,57870,YAHZABJORDUQGO-NQXXGFSBSA-J,InChIKey,1D,N,Y
+2757714,57870,""InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1"",InChI,1D,N,Y
+2757716,57870,O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2757719,57887,APJYDQYYACXCRM-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2757717,57887,""InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1"",InChI,1D,N,Y
+2757718,57887,[NH3+]CCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2757720,57890,""InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/p-1/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2757722,57890,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757721,57890,LDEMREUBLBGZBO-KQYNXXCUSA-M,InChIKey,1D,N,Y
+2757724,57895,CIPFCGZLFXVXBG-CNWJWELYSA-F,InChIKey,1D,N,Y
+2757723,57895,O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2756465,49388,""InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1"",InChI,1D,N,Y
+2756463,49388,C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O,SMILES,1D,N,Y
+2756899,51397,[O-][N+](=O)c1cccc(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2756902,51399,c1cc2cc3cc4ccc5cc6cc7ccc8cc9ccc%10cc%11cc%12ccc%13cc%14cc%15ccc%16cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c%10c7c%11c8c%12c%13c9c%14c%10c%15c%16c1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34,SMILES,1D,N,Y
+2756900,51399,NGMKMSWTTZJHFL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756901,51399,InChI=1S/C80H22/c1-5-27-15-35-19-31-9-10-32-21-37-17-29-7-3-25-14-26-4-8-30-18-38-22-34-12-11-33-20-36-16-28-6-2-24-13-23(1)39-43(27)57-51(35)61-47(31)48(32)63-53(37)59-45(29)41(25)56-42(26)46(30)60-54(38)64-50(34)49(33)62-52(36)58-44(28)40(24)55(39)65-67(57)75-71(61)73(63)77-69(59)66(56)70(60)78-74(64)72(62)76(68(58)65)79(75)80(77)78/h1-22H,InChI,1D,N,Y
+2756904,51400,c1cc2cc3ccc4cc5cc6ccc7cc8ccc9cc%10ccc%11cc%12cc%13ccc%14cc1c1c2c2c3c4c3c5c4c6c7c5c8c9c6c%10c%11c7c%12c8c%13c%14c1c1c2c3c2c4c5c6c7c2c81,SMILES,1D,N,Y
+2756903,51400,InChI=1S/C66H20/c1-2-22-14-26-6-10-30-18-34-20-32-12-8-28-16-24-4-3-23-15-27-7-11-31-19-33-17-29-9-5-25-13-21(1)35-36(22)50-40(26)44(30)54-48(34)56-46(32)42(28)52-38(24)37(23)51-41(27)45(31)55-47(33)53-43(29)39(25)49(35)57-58(50)62(54)66-64(56)60(52)59(51)63(55)65(66)61(53)57/h1-20H,InChI,1D,N,Y
+2756905,51400,RWGPZJNNMXXFQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756908,51413,QMGQDOOJOCPYIA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756907,51413,InChI=1S/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H,InChI,1D,N,Y
+2756906,51413,c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c(c91)c1c8c7c6c1c1c5c4c3c21,SMILES,1D,N,Y
+2756911,51418,QUESIFOHXFULEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756910,51418,Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc6cc(Cc7cc(Cc1c2)c(O)cc7O)c(O)cc6O)c(O)cc5O)c(O)cc4O)c(O)cc3O,SMILES,1D,N,Y
+2756909,51418,""InChI=1S/C42H36O12/c43-31-13-32(44)20-1-19(31)7-21-2-23(35(47)14-33(21)45)9-25-4-27(39(51)16-37(25)49)11-29-6-30(42(54)18-41(29)53)12-28-5-26(38(50)17-40(28)52)10-24-3-22(8-20)34(46)15-36(24)48/h1-6,13-18,43-54H,7-12H2"",InChI,1D,N,Y
+2756913,51441,""InChI=1S/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h21-40H,1-20H2;11-20H,1-10H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-;11-,12+,13+,14-,15-,16+,17+,18-,19-,20+"",InChI,1D,N,Y
+2756912,51441,[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H].[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H],SMILES,1D,N,Y
+2756914,51441,PKGYPSDXRRISTA-HSAXTXBVSA-N,InChIKey,1D,N,Y
+2756917,51458,""InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1"",InChI,1D,N,Y
+2756916,51458,CYLSPJUZBPWJGC-ITDIGPHOSA-N,InChIKey,1D,N,Y
+2756915,51458,C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,SMILES,1D,N,Y
+2757285,52919,CDUZMYHPBLVJHK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757284,52919,[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC,SMILES,1D,N,Y
+2757287,52926,""InChI=1S/C12H10N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H,13-14H2/q+1"",InChI,1D,N,Y
+2757286,52926,Nc1ccc2nc3ccc(N)cc3[s+]c2c1,SMILES,1D,N,Y
+2757288,52926,CBBMGBGDIPJEMI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757291,52927,BCTNMRNAMOIDHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757290,52927,[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C,SMILES,1D,N,Y
+2757289,52927,""InChI=1S/C24H29N3S/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2"",InChI,1D,N,Y
+2757293,52933,CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C,SMILES,1D,N,Y
+2757292,52933,QGFYOPKJXZSLRU-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2757294,52933,""InChI=1S/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1"",InChI,1D,N,Y
+2757295,52946,[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12,SMILES,1D,N,Y
+2757297,52946,JIYYUKBHTPHYQP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757296,52946,""InChI=1S/C26H31N3O/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2"",InChI,1D,N,Y
+2757298,52948,[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12,SMILES,1D,N,Y
+2757299,52948,""InChI=1S/C53H58N6O2/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3/q+4"",InChI,1D,N,Y
+2757300,52948,ZLOWWSOJELERQH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757302,52962,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2757303,52962,""InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1"",InChI,1D,N,Y
+2757301,52962,NWERZHCPHDHUMO-WZYYJWNZSA-N,InChIKey,1D,N,Y
+2757306,52965,OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2757305,52965,""InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2757304,52965,GXPFHIDIIMSLOF-YORTWTKJSA-N,InChIKey,1D,N,Y
+2757308,52978,COC(=O)C(O)C(C(C)C)C(O)=O,SMILES,1D,N,Y
+2757307,52978,""InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)"",InChI,1D,N,Y
+2757309,52978,YFUPBIBIDVFELV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757310,52986,HMFPLNNQWZGXAH-IZHYLOQSSA-N,InChIKey,1D,N,Y
+2757311,52986,CCCCCCCCCCCCCCCCCCCCCCC\C=C/C(O)=O,SMILES,1D,N,Y
+2757312,52986,""InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24-"",InChI,1D,N,Y
+2757313,53005,""InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-55(76)51(72)52(73)58(57(60)78)87-62-56(77)47(68)46(67)44(86-62)40-85-91(82,83)88-59-53(74)49(70)48(69)50(71)54(59)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-,60-,62-/m0/s1"",InChI,1D,N,Y
+2757315,53005,MHASFCCXBKBCFW-DOTAPBNDSA-N,InChIKey,1D,N,Y
+2757314,53005,CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2757317,53013,UOOOPKANIPLQPU-XVFCMESISA-N,InChIKey,1D,N,Y
+2757318,53013,""InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2757538,57354,""InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2757540,57388,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O,SMILES,1D,N,Y
+2757541,57388,QVXMZFTWJVBUHP-IBOSZNHHSA-I,InChIKey,1D,N,Y
+2757542,57388,""InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1"",InChI,1D,N,Y
+2757545,57390,""InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2757544,57390,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1,SMILES,1D,N,Y
+2757543,57390,ZIGIFDRJFZYEEQ-CECATXLMSA-J,InChIKey,1D,N,Y
+2757547,57399,""InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1"",InChI,1D,N,Y
+2757548,57399,PUIBPGHAXSCVRF-QHFGJBOXSA-M,InChIKey,1D,N,Y
+2757546,57399,CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O,SMILES,1D,N,Y
+2757549,57402,CUJMXIQZWPZMNQ-XYYGWQPLSA-M,InChIKey,1D,N,Y
+2757551,57402,""InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1"",InChI,1D,N,Y
+2757550,57402,CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O,SMILES,1D,N,Y
+2757552,57405,""InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1"",InChI,1D,N,Y
+2757554,57405,YIBNHAJFJUQSRA-YNNPMVKQSA-M,InChIKey,1D,N,Y
+2757553,57405,CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O,SMILES,1D,N,Y
+2757556,57409,CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O,SMILES,1D,N,Y
+2757555,57409,""InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1"",InChI,1D,N,Y
+2757557,57409,JSFATNQSLKRBCI-VAEKSGALSA-M,InChIKey,1D,N,Y
+2757559,57433,C[NH2+]CC([O-])=O,SMILES,1D,N,Y
+2757558,57433,FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757560,57433,""InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)"",InChI,1D,N,Y
+2757563,57438,C\C=C1C(C)C(=O)NC\1=C/C1=N/C(=C\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C,SMILES,1D,N,Y
+2757561,57438,CNEWLWMGPFUJPG-SEJZCTRTSA-L,InChIKey,1D,N,Y
+2756919,51461,C1=CC=CC=2SC(=[N+](C12)C)/C=C/3\C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCC,SMILES,1D,N,Y
+2756920,51461,CGNLCCVKSWNSDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756918,51461,""InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1"",InChI,1D,N,Y
+2756923,51471,[Li]C1c2ccccc2-c2ccccc12,SMILES,1D,N,Y
+2756921,51471,AMYVJTAMFWGYHI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756922,51471,InChI=1S/C13H9.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-9H;,InChI,1D,N,Y
+2756925,51472,[Li]C=C,SMILES,1D,N,Y
+2756924,51472,""InChI=1S/C2H3.Li/c1-2;/h1H,2H2;"",InChI,1D,N,Y
+2756926,51472,PGOLTJPQCISRTO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756929,51479,C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,SMILES,1D,N,Y
+2756927,51479,ZRRTYQUKAJCICD-APAOZMKASA-N,InChIKey,1D,N,Y
+2756928,51479,""InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1"",InChI,1D,N,Y
+2756930,51480,C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,SMILES,1D,N,Y
+2756931,51480,ZRRTYQUKAJCICD-AVNXNWIJSA-N,InChIKey,1D,N,Y
+2756932,51480,""InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1"",InChI,1D,N,Y
+2756934,51481,AGUDKYVAXRDJLV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756933,51481,[Li]C#C,SMILES,1D,N,Y
+2756935,51481,InChI=1S/C2H.Li/c1-2;/h1H;,InChI,1D,N,Y
+2756936,51542,YTJZPZISOGQNQS-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2756937,51542,InChI=1S/2CO.3HI.Ru/c2*1-2;;;;/h;;3*1H;/q;;;;;+2/p-3,InChI,1D,N,Y
+2756938,51542,I[Ru-](I)(I)(C#[O])C#[O],SMILES,1D,N,Y
+2756939,51547,InChI=1S/Cr.HI.3O/h;1H;;;/p-1,InChI,1D,N,Y
+2756940,51547,JMEPDMXJKNDRBG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2756941,51547,I[Cr-](=O)(=O)=O,SMILES,1D,N,Y
+2756943,51550,I[Mo-](I)(I)(I)=O,SMILES,1D,N,Y
+2756944,51550,InChI=1S/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4,InChI,1D,N,Y
+2756942,51550,PSFFOYSULGOYSP-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2756946,51554,c1ccc2oncc2c1,SMILES,1D,N,Y
+2756947,51554,InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,InChI,1D,N,Y
+2756945,51554,KTZQTRPPVKQPFO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756949,51561,VVCFEWRDPGNGSB-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2756948,51561,[Rb+].Br[Au-](Br)(Br)Br,SMILES,1D,N,Y
+2756950,51561,InChI=1S/Au.4BrH.Rb/h;4*1H;/q+3;;;;;+1/p-4,InChI,1D,N,Y
+2756953,51581,""InChI=1S/C7H4N2O2/c10-4-1-2-5(11)7-6(4)8-3-9-7/h1-3H,(H,8,9)"",InChI,1D,N,Y
+2756951,51581,UVXXFOQQHBSTIC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756952,51581,O=C1C=CC(=O)c2[nH]cnc12,SMILES,1D,N,Y
+2756955,51583,[H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1,SMILES,1D,N,Y
+2756954,51583,JFLKFZNIIQFQBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756956,51583,InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H,InChI,1D,N,Y
+2756957,51601,QWLSXSQLURFPHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756958,51601,CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O,SMILES,1D,N,Y
+2756959,51601,""InChI=1S/C24H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26)13-14-20(23)25-21/h13-17,26H,2-12H2,1H3"",InChI,1D,N,Y
+2756960,51603,DQSHFKPKFISSNM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756961,51603,Cc1nc2ccccc2o1,SMILES,1D,N,Y
+2756962,51603,""InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3"",InChI,1D,N,Y
+2756963,51607,ZVUUXEGAYWQURQ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2756964,51607,[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12,SMILES,1D,N,Y
+2756965,51607,""InChI=1S/C26H31N3O.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2756968,51631,KCKIKSJECTZLJA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756966,51631,O=C1C=CC=C2N=CC=C12,SMILES,1D,N,Y
+2756967,51631,InChI=1S/C8H5NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5H,InChI,1D,N,Y
+2756971,51662,""InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2"",InChI,1D,N,Y
+2756970,51662,C1CC=CO1,SMILES,1D,N,Y
+2756969,51662,JKTCBAGSMQIFNL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757316,53013,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2757319,15469,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*],SMILES,1D,N,Y
+2757320,53033,KDALOUQNOWKDTH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757322,53033,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2757321,53033,""InChI=1S/C100H164O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80H2,1-21H3,(H,104,105)(H2,101,102,103)"",InChI,1D,N,Y
+2757324,53037,""InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)"",InChI,1D,N,Y
+2757325,53037,TUNIPIPDJADHSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757323,53037,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2757328,53048,""InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)"",InChI,1D,N,Y
+2757326,53048,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2757327,53048,JMVSBFJBMXQNJW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757329,53066,""InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2757331,53066,GXPFHIDIIMSLOF-UZAAGFTCSA-N,InChIKey,1D,N,Y
+2757330,53066,OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2757332,53108,""InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3"",InChI,1D,N,Y
+2757334,53108,COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12,SMILES,1D,N,Y
+2757333,53108,OKGOPKLFGPTQFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757335,53111,CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O,SMILES,1D,N,Y
+2757337,53111,KYVGMGQCZKBVDT-OWVAZHOYSA-N,InChIKey,1D,N,Y
+2756502,49491,InChI=1S/2CN.Au/c2*1-2;/q;;-1,InChI,1D,N,Y
+2756503,49491,N#C[Au-]C#N,SMILES,1D,N,Y
+2756504,49491,MCGDAJGJWGIPGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756974,51666,COc1ccc2c(CC(O)=O)cc(=O)oc2c1,SMILES,1D,N,Y
+2756976,51698,""InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)/b9-8-"",InChI,1D,N,Y
+2756977,51698,CC(=O)N\C(C)=C/C(=O)c1ccccc1,SMILES,1D,N,Y
+2756975,51698,LIXULBRIODGJKN-HJWRWDBZSA-N,InChIKey,1D,N,Y
+2756978,51702,[*]\C([*])=C(\[*])C(=O)O[*],SMILES,1D,N,Y
+2756980,51774,Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34,SMILES,1D,N,Y
+2756981,51774,""InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3"",InChI,1D,N,Y
+2756979,51774,XHXMPURWMSJENN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756983,51784,PUEQEMDTFPYCDY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756984,51784,""InChI=1S/C26H30N2O8/c1-5-34-24(32)18-12-16-11-17-15(2)14-26(3,4)27(19(17)13-20(16)35-25(18)33)10-6-7-23(31)36-28-21(29)8-9-22(28)30/h11-13,15H,5-10,14H2,1-4H3"",InChI,1D,N,Y
+2756982,51784,CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2oc1=O,SMILES,1D,N,Y
+2756985,51790,[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O,SMILES,1D,N,Y
+2756986,51790,""InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,11+/m0/s1"",InChI,1D,N,Y
+2756987,51790,HGGAKXAHAYOLDJ-ZSJKCOSDSA-N,InChIKey,1D,N,Y
+2756988,51811,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O,SMILES,1D,N,Y
+2756990,51811,""InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1"",InChI,1D,N,Y
+2756989,51811,OHKOGUYZJXTSFX-KZFFXBSXSA-L,InChIKey,1D,N,Y
+2756993,51812,[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C,SMILES,1D,N,Y
+2756992,51812,""InChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19-;"",InChI,1D,N,Y
+2756991,51812,YWLGQYDVSLBBTP-BMGIYVBOSA-N,InChIKey,1D,N,Y
+2756995,51828,NASQJISZQAKPTC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756994,51828,[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1,SMILES,1D,N,Y
+2756996,51828,""InChI=1S/C40H56N6O3S.ClHO4/c1-40(2)31-24-30(45(3)4)17-16-27(31)22-29-23-28-12-10-20-46(34(28)25-32(29)40)21-11-15-37(48)42-19-9-5-8-18-41-36(47)14-7-6-13-35-38-33(26-50-35)43-39(49)44-38;2-1(3,4)5/h16-17,22-25,33,35,38H,5-15,18-21,26H2,1-4H3,(H3-,41,42,43,44,47,48,49);(H,2,3,4,5)"",InChI,1D,N,Y
+2756999,51833,""InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2756998,51833,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2756972,51666,""InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2756997,51833,CZMRCDWAGMRECN-VJRJJCRKSA-N,InChIKey,1D,N,Y
+2756973,51666,ZEKAXIFHLIITGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757001,51892,""InChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)"",InChI,1D,N,Y
+2757002,51892,NCYPKNAEMUYMBG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757000,51892,F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12,SMILES,1D,N,Y
+2757004,51893,""InChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)"",InChI,1D,N,Y
+2757005,51893,CDXXFTJLAKSQSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757003,51893,[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1,SMILES,1D,N,Y
+2757007,51896,CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31,SMILES,1D,N,Y
+2757006,51896,MSDMPJCOOXURQD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757336,53111,""InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1"",InChI,1D,N,Y
+2757339,53126,""InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2757340,53126,C[Se]C[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2757338,53126,XDSSPSLGNGIIHP-VKHMYHEASA-M,InChIKey,1D,N,Y
+2757341,53128,XDSSPSLGNGIIHP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757343,53128,C[Se]CC(N)C([O-])=O,SMILES,1D,N,Y
+2757342,53128,""InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1"",InChI,1D,N,Y
+2757344,53131,XDSSPSLGNGIIHP-GSVOUGTGSA-O,InChIKey,1D,N,Y
+2757346,53131,""InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1"",InChI,1D,N,Y
+2757345,53131,C[Se]C[C@@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2757349,53157,FTQSFEZUHZHOAT-BRZOAGJPSA-N,InChIKey,1D,N,Y
+2757348,53157,[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2757347,53157,""InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+"",InChI,1D,N,Y
+2757350,53165,[*]C(=O)ON1C(=O)CCC1=O,SMILES,1D,N,Y
+2757352,53167,CC1=C(C=O)C(C)(C)C[C@H](O)C1,SMILES,1D,N,Y
+2757353,53167,""InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1"",InChI,1D,N,Y
+2757351,53167,SWPMTVXRLXPNDP-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2757354,53215,""InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+"",InChI,1D,N,Y
+2757355,53215,CC(=O)CCCC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2757356,53215,PDBIWYOLPQXSTF-JLTXGRSLSA-N,InChIKey,1D,N,Y
+2757359,53236,CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2757358,53236,ZWKRXBCJAUKDCI-KRCVMZOZSA-N,InChIKey,1D,N,Y
+2757357,53236,""InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12?,13+,14+/m1/s1"",InChI,1D,N,Y
+2757362,53238,Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1,SMILES,1D,N,Y
+2757361,53238,""InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1"",InChI,1D,N,Y
+2757360,53238,FTZIQBGFCYJWKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757363,53328,c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2,SMILES,1D,N,Y
+2757364,53328,IZWDTMBBHLIZHQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2756524,49553,InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2,InChI,1D,N,Y
+2756523,49553,Cl[Cu]Cl,SMILES,1D,N,Y
+2756525,49553,ORTQZVOHEJQUHG-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757008,51896,""InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3"",InChI,1D,N,Y
+2757365,53328,""InChI=1S/C18H14N10/c1-3-11-7-12(4-1)24-16-20-10-22-18(28-16)26-14-6-2-5-13(8-14)25-17-21-9-19-15(23-11)27-17/h1-10H,(H2,19,21,23,25,27)(H2,20,22,24,26,28)"",InChI,1D,N,Y
+2757368,53442,InChI=1S/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3,InChI,1D,N,Y
+2757366,53442,[Cl-].[Cl-].[Cl-].[Cr+3].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H],SMILES,1D,N,Y
+2757367,53442,LJAOOBNHPFKCDR-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2757370,53444,InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1,InChI,1D,N,Y
+2757371,53444,KMUONIBRACKNSN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757369,53444,[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O,SMILES,1D,N,Y
+2757372,53485,XKCFKZFWLHKQKE-PHRIDPEQSA-N,InChIKey,1D,N,Y
+2757373,53485,CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2757374,53485,""InChI=1S/C24H43N3O16/c1-8(32)25-11(4-28)21(17(36)12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h11-24,28-31,35-39H,4-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23?,24?/m0/s1"",InChI,1D,N,Y
+2757377,53489,""InChI=1S/C32H56N4O21/c1-10(42)33-14(5-37)27(22(47)15(46)6-38)55-32-21(36-13(4)45)29(57-31-20(35-12(3)44)26(51)24(49)17(8-40)53-31)28(18(9-41)54-32)56-30-19(34-11(2)43)25(50)23(48)16(7-39)52-30/h14-32,37-41,46-51H,5-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)/t14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?/m0/s1"",InChI,1D,N,Y
+2757376,53489,DVDUNSWPZDVEGG-QSLANCFMSA-N,InChIKey,1D,N,Y
+2757375,53489,CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2757381,53504,O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2757382,53504,OGKAGKFVPCOHQW-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757383,53504,""InChI=1S/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2"",InChI,1D,N,Y
+2757386,53508,NC(Cc1cc(I)c(Oc2cc(I)c(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2757384,53508,""InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)"",InChI,1D,N,Y
+2757385,53508,QYXIJUZWSSQICT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757387,53549,DUKURNFHYQXCJG-GRMGLOBDSA-N,InChIKey,1D,N,Y
+2756543,49627,PMMLSQFPBFKLHH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757012,51937,""InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3"",InChI,1D,N,Y
+2757014,51937,KVNRLNFWIYMESJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757013,51937,CCCC#N,SMILES,1D,N,Y
+2757015,51944,""InChI=1S/C32H38N2O6S/c1-31(2,3)29-18-21(24-15-13-22(33)19-27(24)40-29)10-9-11-28-32(4,5)25-20-23(41(37,38)39)14-16-26(25)34(28)17-8-6-7-12-30(35)36/h9-11,13-16,18-20H,6-8,12,17,33H2,1-5H3,(H-,35,36,37,38,39)"",InChI,1D,N,Y
+2757016,51944,[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2757017,51944,YEDORPQPNSDCLJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757020,51970,""InChI=1S/C36H46N2O6S/c1-8-37(9-2)25-17-19-28-29(35(3,4)5)23-26(44-32(28)22-25)14-13-15-33-36(6,7)30-24-27(45(41,42)43)18-20-31(30)38(33)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)"",InChI,1D,N,Y
+2757018,51970,[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2757019,51970,MKFSAJGTFVVEDX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757021,51972,C\C([*])=C/C=C/C(C)=C/C=C/C=C(\C)C=O,SMILES,1D,N,Y
+2757023,51980,""InChI=1S/C38H48N2O9S2.Na/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45;/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1"",InChI,1D,N,Y
+2757024,51980,AUDFAQMTDONOOB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757022,51980,[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C,SMILES,1D,N,Y
+2757025,51984,[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C,SMILES,1D,N,Y
+2757027,51984,YUCIHMYMPLDIBX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757026,51984,""InChI=1S/C42H52N2O9S2.Na/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49;/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1"",InChI,1D,N,Y
+2757031,52002,[H]C(=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C)C1=[N+]([*])c2ccc3ccccc3c2C1(C)C,SMILES,1D,N,Y
+2757032,52021,FZPHMACGWIAGFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757034,52021,""InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3"",InChI,1D,N,Y
+2757033,52021,CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O,SMILES,1D,N,Y
+2757037,52051,QUKGYYKBILRGFE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757036,52051,CC(=O)OCC1=CC=CC=C1,SMILES,1D,N,Y
+2757035,52051,""InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3"",InChI,1D,N,Y
+2757039,52054,""InChI=1S/C26H21F5N4O4S/c1-35(2)16-7-3-14(4-8-16)18-13-33-26(39-18)15-5-9-17(10-6-15)40(37,38)34-12-11-32-25(36)19-20(27)22(29)24(31)23(30)21(19)28/h3-10,13,34H,11-12H2,1-2H3,(H,32,36)"",InChI,1D,N,Y
+2757038,52054,JMJKKMLLEHNELP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757040,52054,CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F,SMILES,1D,N,Y
+2757042,52060,""InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1"",InChI,1D,N,Y
+2757043,52060,FZECHKJQHUVANE-MCYUEQNJSA-N,InChIKey,1D,N,Y
+2757041,52060,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2757044,52061,O1C2=C(C=3OC(C(=C(C3C(=C2C(=C1*)*)OC)*)*)=O)*,SMILES,1D,N,Y
+2757046,52070,[H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H],SMILES,1D,N,Y
+2757047,52070,PLGBHVNNYDZWGZ-GPUZEBNTSA-N,InChIKey,1D,N,Y
+2757388,53549,""InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-/m0/s1"",InChI,1D,N,Y
+2757389,53549,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2757391,53556,""InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3"",InChI,1D,N,Y
+2757390,53556,DVKJHBMWWAPEIU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757392,53556,Cc1ccc(cc1N=C=O)N=C=O,SMILES,1D,N,Y
+2757393,53557,""InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3"",InChI,1D,N,Y
+2757394,53557,Cc1c(cccc1N=C=O)N=C=O,SMILES,1D,N,Y
+2757395,53557,RUELTTOHQODFPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757397,53620,Cn1sccc1=O,SMILES,1D,N,Y
+2757396,53620,""InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3"",InChI,1D,N,Y
+2757398,53620,BEGLCMHJXHIJLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757399,53623,O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1,SMILES,1D,N,Y
+2757401,53623,NIKHEJXWMUGBRK-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2757400,53623,""InChI=1S/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q+1;;/p-4"",InChI,1D,N,Y
+2757402,53650,""InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3"",InChI,1D,N,Y
+2757403,53650,COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC,SMILES,1D,N,Y
+2757404,53650,PPZSOILKWHVNNS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757406,53669,""InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1"",InChI,1D,N,Y
+2757407,53669,BOEGTKLJZSQCCD-UEKVPHQBSA-M,InChIKey,1D,N,Y
+2757405,53669,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O,SMILES,1D,N,Y
+2757409,53676,""InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1"",InChI,1D,N,Y
+2757410,53676,[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\c1csc(N)n1)C([O-])=O,SMILES,1D,N,Y
+2757408,53676,ORFOPKXBNMVMKC-DWVKKRMSSA-M,InChIKey,1D,N,Y
+2757413,53687,OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757411,53687,""InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1"",InChI,1D,N,Y
+2757412,53687,LUEWUZLMQUOBSB-BCCVJZSNSA-N,InChIKey,1D,N,Y
+2757415,53693,ZMELUTBTYDGWOF-REOHCLBHSA-N,InChIKey,1D,N,Y
+2757414,53693,""InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1"",InChI,1D,N,Y
+2757416,53693,N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O,SMILES,1D,N,Y
+2757419,53698,ZYUWUKIAUDIXCQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757418,53698,""InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)"",InChI,1D,N,Y
+2757417,53698,OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2757421,53741,JOEPQBSJSKBHBS-IWKHNONTSA-N,InChIKey,1D,N,Y
+2757420,53741,""InChI=1S/C17H18AsN3O7/c1-10(22)19-15(17(24)25)9-11-2-7-16(23)14(8-11)21-20-13-5-3-12(4-6-13)18(26,27)28/h2-8,15,23H,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/b21-20+/t15-/m0/s1"",InChI,1D,N,Y
+2756541,49627,C1(C2=C(C=CC(=C2)C=3OC(=NN3)C)C)=CC=C(C=C1)C(=O)NC=4C=C(C=CC4)C#N,SMILES,1D,N,Y
+2756542,49627,""InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)"",InChI,1D,N,Y
+2756545,49644,""InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1"",InChI,1D,N,Y
+2756544,49644,WMHRYLDWLOGHSG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2756546,49644,O[Hg]c1ccc(cc1)C(O)=O,SMILES,1D,N,Y
+2756547,49646,""InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1"",InChI,1D,N,Y
+2756548,49646,FC(F)(F)[C@H](Cl)Br,SMILES,1D,N,Y
+2756549,49646,BCQZXOMGPXTTIC-SFOWXEAESA-N,InChIKey,1D,N,Y
+2757045,52070,""InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1"",InChI,1D,N,Y
+2757048,52075,""InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+"",InChI,1D,N,Y
+2757049,52075,OVBOQVAIYMSUDT-HRYGCDPOSA-N,InChIKey,1D,N,Y
+2757050,52075,CC(CCO)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2757051,52076,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O,SMILES,1D,N,Y
+2757052,52076,WUTOEZVIPGBMEA-HRHVLVCKSA-N,InChIKey,1D,N,Y
+2757053,52076,""InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1"",InChI,1D,N,Y
+2757054,52108,UNIBJWQHKWCMGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757056,52108,Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1,SMILES,1D,N,Y
+2757055,52108,""InChI=1S/C16H13As2NO3S4/c20-11-3-1-9-15(13(11)17-23-5-6-24-17)22-16-10(19-9)2-4-12(21)14(16)18-25-7-8-26-18/h1-4,20H,5-8H2"",InChI,1D,N,Y
+2757057,52111,""InChI=1S/C20H24N2/c1-21(2)13-19-15-9-5-7-11-17(15)20(14-22(3)4)18-12-8-6-10-16(18)19/h5-12H,13-14H2,1-4H3"",InChI,1D,N,Y
+2757058,52111,CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12,SMILES,1D,N,Y
+2757059,52111,ADZLKYIUIDQSBV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757062,52117,""InChI=1S/C20H24BF2N5O/c1-26(2)13-12-25-20(29)10-8-15-5-6-16-14-17-7-9-19(18-4-3-11-24-18)28(17)21(22,23)27(15)16/h3-7,9,11,14,24H,8,10,12-13H2,1-2H3,(H,25,29)"",InChI,1D,N,Y
+2757061,52117,CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F,SMILES,1D,N,Y
+2757060,52117,DYYUXMKNXUZBMO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757064,52118,CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12,SMILES,1D,N,Y
+2757065,52118,WIOHDRVBBRICQL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757063,52118,""InChI=1S/C16H24N6O4/c1-21(2)11-10-18-14(23)6-4-3-5-9-17-12-7-8-13(22(24)25)16-15(12)19-26-20-16/h7-8,17H,3-6,9-11H2,1-2H3,(H,18,23)"",InChI,1D,N,Y
+2757067,52132,UWYHMGVUTGAWSP-JKIFEVAISA-M,InChIKey,1D,N,Y
+2757066,52132,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2757068,52132,""InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1"",InChI,1D,N,Y
+2757071,52139,""InChI=1S/C19H20ClN3.C16H18N2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h1-2,5-10H,3-4,11-14H2;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1"",InChI,1D,N,Y
+2757070,52139,GKPMEGXMKPQRTN-CBDIPHIASA-N,InChIKey,1D,N,Y
+2757069,52139,Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2757074,52162,OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12,SMILES,1D,N,Y
+2757072,52162,DJFNQJJTTPMBIL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757073,52162,""InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)"",InChI,1D,N,Y
+2757077,52169,""InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3"",InChI,1D,N,Y
+2757075,52169,C=12C=CC(=CC1OC=3C(=N2)C4=C(C(C3)=O)C=CC=C4)N(CC)CC,SMILES,1D,N,Y
+2757076,52169,VOFUROIFQGPCGE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757078,52172,HHZIURLSWUIHRB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757080,52172,Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F,SMILES,1D,N,Y
+2757079,52172,""InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)"",InChI,1D,N,Y
+2757083,52179,QPGIGKMACFTHAH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757082,52179,[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O,SMILES,1D,N,Y
+2757081,52179,""InChI=1S/C34H42N2O11S3.2K/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44;;/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);;/q;2*+1/p-2"",InChI,1D,N,Y
+2757084,52184,OKBYNQIRLPVVIC-ZFGIDIDVSA-N,InChIKey,1D,N,Y
+2757085,52184,""InChI=1S/C20H13BrN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-"",InChI,1D,N,Y
+2757086,52184,Brc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3,SMILES,1D,N,Y
+2758632,125204,NC(=N)Nc1ccc(cc1)C(O)=O,SMILES,1D,N,Y
+2758633,125204,SXTSBZBQQRIYCU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758637,127342,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,SMILES,1D,N,Y
+2758636,127342,VHGCDTVCOLNTBX-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2758635,127342,""InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1"",InChI,1D,N,Y
+2758638,135538,PXWLVJLKJGVOKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758640,135538,CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O,SMILES,1D,N,Y
+2757824,58163,""InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2757822,58163,C(C(CCSSCCC(C(=O)[O-])[NH3+])[NH3+])([O-])=O,SMILES,1D,N,Y
+2757826,58164,""InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1"",InChI,1D,N,Y
+2757827,58164,RKUNBYITZUJHSG-FXUDXRNXSA-O,InChIKey,1D,N,Y
+2757825,58164,C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1,SMILES,1D,N,Y
+2757829,58172,""InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1"",InChI,1D,N,Y
+2757831,58172,C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757830,58172,ZOSQFDVXNQFKBY-WDQPOOCWSA-L,InChIKey,1D,N,Y
+2757832,58178,[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O,SMILES,1D,N,Y
+2757835,58207,CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12,SMILES,1D,N,Y
+2757833,58207,HVRNKDVLFAVCJF-VJANTYMQSA-J,InChIKey,1D,N,Y
+2757834,58207,""InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2758129,59179,ANZXOIAKUNOVQU-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2758132,59184,""InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m1/s1"",InChI,1D,N,Y
+2758131,59184,HXLAFSUPPDYFEO-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2758133,59184,COc1ccc(CCNC[C@@H](O)COc2cccc(C)c2)cc1OC,SMILES,1D,N,Y
+2758135,59191,HODFCFXCOMKRCG-GNAFDRTKSA-N,InChIKey,1D,N,Y
+2758134,59191,CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C,SMILES,1D,N,Y
+2758136,59191,""InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m1./s1"",InChI,1D,N,Y
+2758139,59196,OAMCCJASDLMTOO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758345,59928,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O)O[C@@H]1CO,SMILES,1D,N,Y
+2758344,59928,""InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1"",InChI,1D,N,Y
+2758348,59942,CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758347,59942,GAYYTHHFWYQHCF-HTJATZLESA-N,InChIKey,1D,N,Y
+2758349,59942,""InChI=1S/C31H52O25/c1-45-26-19(41)16(38)12(52-26)6-46-27-22(44)23(54-31-25(18(40)11(5-35)51-31)56-29-21(43)15(37)9(3-33)49-29)13(53-27)7-47-30-24(17(39)10(4-34)50-30)55-28-20(42)14(36)8(2-32)48-28/h8-44H,2-7H2,1H3/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-/m1/s1"",InChI,1D,N,Y
+2758351,59955,SDADNVAZGVDAIM-NNPWBXLPSA-L,InChIKey,1D,N,Y
+2758352,59955,[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2758350,59955,""InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1"",InChI,1D,N,Y
+2758355,59962,DCPBQSFZQHFSMR-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2758353,59962,""InChI=1S/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)/t8-/m0/s1"",InChI,1D,N,Y
+2758354,59962,Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O,SMILES,1D,N,Y
+2758357,59965,N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O,SMILES,1D,N,Y
+2758358,59965,MOISNZWLLXDVFT-STQMWFEESA-O,InChIKey,1D,N,Y
+2758356,59965,""InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1"",InChI,1D,N,Y
+2758359,59976,UGPOBASOHYMNAK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758361,59976,COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1,SMILES,1D,N,Y
+2758360,59976,""InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3"",InChI,1D,N,Y
+2758362,60047,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2758364,60047,NEVJGTXBHJNFAZ-PSDVTIBRSA-L,InChIKey,1D,N,Y
+2758363,60047,""InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1"",InChI,1D,N,Y
+2758643,205919,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2758639,135538,""InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3"",InChI,1D,N,Y
+2758641,205919,""InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2758642,205919,FCSHDIVRCWTZOX-DVTGEIKXSA-N,InChIKey,1D,N,Y
+2758646,219815,""InChI=1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)"",InChI,1D,N,Y
+2758644,219815,POZPBCXLYRZUTO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758645,219815,Nc1ccccc1SCCCCP(O)(O)=O,SMILES,1D,N,Y
+2758647,223404,""InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2758648,223404,YALZBLAHGKGDMB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758649,223404,COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O,SMILES,1D,N,Y
+2758651,225238,""InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1"",InChI,1D,N,Y
+2758650,225238,[NH3+]Cc1ccccc1,SMILES,1D,N,Y
+2758652,225238,WGQKYBSKWIADBV-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2758654,225282,USNMCXDGQQVYSW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758655,225282,OC(=O)C(c1ccccc1)S(O)(=O)=O,SMILES,1D,N,Y
+2758653,225282,""InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)"",InChI,1D,N,Y
+2758656,240107,""InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)"",InChI,1D,N,Y
+2758657,240107,Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1,SMILES,1D,N,Y
+2758658,240107,ZBPLOVFIXSTCRZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758660,273574,WJTKWTJTOSZMKO-PMOUVXMZSA-N,InChIKey,1D,N,Y
+2758661,273574,""InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1"",InChI,1D,N,Y
+2758659,273574,[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C,SMILES,1D,N,Y
+2758664,282662,XJWSAJYUBXQQDR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2758663,282662,[Br-].CCCCCCCCCCCC[N+](C)(C)C,SMILES,1D,N,Y
+2758662,282662,""InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2758665,291342,Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1,SMILES,1D,N,Y
+2758667,291342,JAUOIFJMECXRGI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758666,291342,""InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2"",InChI,1D,N,Y
+2758668,315018,CCCCC\C=C/C\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O,SMILES,1D,N,Y
+2758670,315018,""InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1"",InChI,1D,N,Y
+2758669,315018,FAUOJMHVEYMQQG-HVYQDZECSA-N,InChIKey,1D,N,Y
+2758671,326268,KIDHWZJUCRJVML-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2758672,326268,[NH3+]CCCC[NH3+],SMILES,1D,N,Y
+2758673,326268,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2,InChI,1D,N,Y
+2758675,340863,""InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)"",InChI,1D,N,Y
+2758676,340863,CC(OP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2758674,340863,CSZRNWHGZPKNKY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758679,356416,""InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)"",InChI,1D,N,Y
+2757838,58214,SBUJHOSQTJFQJX-NOAMYHISSA-R,InChIKey,1D,N,Y
+2757839,58214,""InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1"",InChI,1D,N,Y
+2757840,58214,[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758138,59196,OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12,SMILES,1D,N,Y
+2758137,59196,""InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)"",InChI,1D,N,Y
+2758141,59206,""InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m1/s1"",InChI,1D,N,Y
+2758140,59206,C[C@@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21,SMILES,1D,N,Y
+2758142,59206,PUXBGTOOZJQSKH-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2758145,59214,[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O,SMILES,1D,N,Y
+2758144,59214,""InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1"",InChI,1D,N,Y
+2758143,59214,PWAUCHMQEXVFJR-PMAPCBKXSA-M,InChIKey,1D,N,Y
+2758148,59220,CWLQYBRROKYXCE-XMPJNEMZSA-N,InChIKey,1D,N,Y
+2758147,59220,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2758367,60052,DLKSSIHHLYNIKN-QIISWYHFSA-D,InChIKey,1D,N,Y
+2758366,60052,C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O,SMILES,1D,N,Y
+2758369,60063,XHLLHKIBBMZXKO-NXQAVURYSA-D,InChIKey,1D,N,Y
+2758370,60063,C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O,SMILES,1D,N,Y
+2758368,60063,""InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1"",InChI,1D,N,Y
+2758371,60073,[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2758365,60052,""InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1"",InChI,1D,N,Y
+2758373,60084,GACTWZZMVMUKNG-SLPGGIOYSA-L,InChIKey,1D,N,Y
+2758372,60084,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2758374,60084,""InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1"",InChI,1D,N,Y
+2758375,60091,""InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1"",InChI,1D,N,Y
+2758377,60091,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758376,60091,WVFKPISWLUJJIJ-LIZSDCNHSA-M,InChIKey,1D,N,Y
+2758379,60101,""InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1"",InChI,1D,N,Y
+2758380,60101,XBILTLYIKDPORV-QEEJMIEASA-L,InChIKey,1D,N,Y
+2758378,60101,C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2758383,60103,YXUIUEIXESWPFX-UPKSQWNVSA-I,InChIKey,1D,N,Y
+2758381,60103,[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2,SMILES,1D,N,Y
+2758382,60103,""InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;;/q;;+3;;/p-5/t2-,3+,9-;2-;;;/m10.../s1"",InChI,1D,N,Y
+2758386,60115,NC(=O)[C@H]1CCCNC1,SMILES,1D,N,Y
+2758384,60115,BVOCPVIXARZNQN-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2758385,60115,""InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1"",InChI,1D,N,Y
+2758389,60118,""InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1"",InChI,1D,N,Y
+2758387,60118,NC(=O)[C@@H]1CCC[NH2+]C1,SMILES,1D,N,Y
+2758388,60118,BVOCPVIXARZNQN-RXMQYKEDSA-O,InChIKey,1D,N,Y
+2758392,60125,""InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1"",InChI,1D,N,Y
+2758391,60125,XCYPSOHOIAZISD-MLWJPKLSSA-N,InChIKey,1D,N,Y
+2758390,60125,CC(NCCCC[C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2758393,60189,LLVVMXFNKAHVEZ-GAWNPARCSA-L,InChIKey,1D,N,Y
+2758395,60189,OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2758394,60189,""InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1"",InChI,1D,N,Y
+2758396,60208,""InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1"",InChI,1D,N,Y
+2758397,60208,LMTGTTLGDUACSJ-QTNLNCNHSA-J,InChIKey,1D,N,Y
+2758678,356416,ZGXJTSGNIOSYLO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758677,356416,[NH3+]CC(=O)CCC([O-])=O,SMILES,1D,N,Y
+2758682,421840,COc1ccccc1C(O)=O,SMILES,1D,N,Y
+2758681,421840,ILUJQPXNXACGAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757844,58218,""InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1"",InChI,1D,N,Y
+2757843,58218,O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2757845,58219,""InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1"",InChI,1D,N,Y
+2757847,58219,CWCYSIIDJAVQSK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757846,58219,CC(O)(CC=O)CC([O-])=O,SMILES,1D,N,Y
+2757848,58225,NBSCHQHZLSJFNQ-DVKNGEFBSA-L,InChIKey,1D,N,Y
+2757849,58225,""InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2757850,58225,O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2757851,58252,""InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1"",InChI,1D,N,Y
+2757852,58252,YDBYJHTYSHBBAU-YFKPBYRVSA-O,InChIKey,1D,N,Y
+2757853,58252,C[S+](C)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757854,58261,COS([O-])(=O)=O,SMILES,1D,N,Y
+2757855,58261,""InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1"",InChI,1D,N,Y
+2757856,58261,JZMJDSHXVKJFKW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757857,58265,""InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2757842,58218,YALKLGGFZOUJBN-SOVPELCUSA-M,InChIKey,1D,N,Y
+2757859,58265,RMHHUKGVZFVHED-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757858,58265,OC(C([O-])=O)C(=O)C([O-])=O,SMILES,1D,N,Y
+2757861,58266,LDCYZAJDBXYCGN-VIFPVBQESA-N,InChIKey,1D,N,Y
+2757860,58266,[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O,SMILES,1D,N,Y
+2757862,58266,""InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1"",InChI,1D,N,Y
+2757864,58295,""InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1"",InChI,1D,N,Y
+2757863,58295,YBWLIIDAKFNRBL-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2757865,58295,CC(=O)SCC[NH3+],SMILES,1D,N,Y
+2757866,58306,SQTCRTQCPJICLD-KTQDUKAHSA-L,InChIKey,1D,N,Y
+2757867,58306,CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O,SMILES,1D,N,Y
+2757868,58306,""InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1"",InChI,1D,N,Y
+2758398,60208,[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2758399,60209,""InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/t13-/m0/s1"",InChI,1D,N,Y
+2758400,60209,WGIWOHWWPXKJMS-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2758401,60209,[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O,SMILES,1D,N,Y
+2758404,60219,PSPRNQOVLYLHSA-CPCZMJQVSA-N,InChIKey,1D,N,Y
+2758403,60219,[H]C12SC(C)(C)[C@@H](N1C(Cc1ccccc1)=NC2C(O)=O)C(O)=O,SMILES,1D,N,Y
+2758402,60219,""InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-10(8-9-6-4-3-5-7-9)17-11(14(19)20)13(18)23-16/h3-7,11-13H,8H2,1-2H3,(H,19,20)(H,21,22)/t11?,12-,13?/m0/s1"",InChI,1D,N,Y
+2758405,60227,RGNRBLUDTMPRBX-SALODTIKSA-N,InChIKey,1D,N,Y
+2758407,60227,""InChI=1S/C67H103BrN14O25/c1-8-35(4)55(81-66(105)56(37(6)83)82-57(96)36(5)72-58(97)40(75-63(102)46(32-53(94)95)73-38(7)84)19-14-16-30-70-48(86)20-13-10-15-29-68)64(103)71-33-49(87)74-45(31-39-17-11-9-12-18-39)62(101)77-43(23-27-51(90)91)61(100)80-54(34(2)3)65(104)78-41(21-25-47(69)85)59(98)76-42(22-26-50(88)89)60(99)79-44(67(106)107)24-28-52(92)93/h9,11-12,17-18,34-37,40-46,54-56,83H,8,10,13-16,19-33H2,1-7H3,(H2,69,85)(H,70,86)(H,71,103)(H,72,97)(H,73,84)(H,74,87)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,54-,55-,56-/m0/s1"",InChI,1D,N,Y
+2758406,60227,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2758409,60232,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2758408,60232,FEHVIAJYNXRQEG-OVJSTIKASA-N,InChIKey,1D,N,Y
+2758410,60232,""InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,21,27,35-38,43-49,57-59,89H,8,14-15,20,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-21+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1"",InChI,1D,N,Y
+2758412,60243,XNBZPOHDTUWNMW-OUUCXATCSA-N,InChIKey,1D,N,Y
+2758413,60243,C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758411,60243,""InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16?,17-,18+/m0/s1"",InChI,1D,N,Y
+2758415,60244,QCHQVPPBLFSODM-MZWCVTMLSA-N,InChIKey,1D,N,Y
+2758416,60244,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2758680,421840,""InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)"",InChI,1D,N,Y
+2758684,454991,COC1=CC(=CC(OC)=C1OC)C(O)=O,SMILES,1D,N,Y
+2758683,454991,SJSOFNCYXJUNBT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758685,454991,""InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)"",InChI,1D,N,Y
+2758687,473990,""InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1"",InChI,1D,N,Y
+2758686,473990,Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C,SMILES,1D,N,Y
+2758688,473990,QDGZDCVAUDNJFG-FXQIFTODSA-N,InChIKey,1D,N,Y
+2758690,474014,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,SMILES,1D,N,Y
+2758691,474014,WLOHNSSYAXHWNR-DWIOZXRMSA-N,InChIKey,1D,N,Y
+2758689,474014,""InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1"",InChI,1D,N,Y
+2758692,474180,[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](NCCN)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CCN)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H],SMILES,1D,N,Y
+2758693,474180,""InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1"",InChI,1D,N,Y
+2758694,474180,JYIKNQVWKBUSNH-WVDDFWQHSA-N,InChIKey,1D,N,Y
+2758695,495152,""InChI=1S/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1"",InChI,1D,N,Y
+2758697,495152,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC,SMILES,1D,N,Y
+2758696,495152,YEHMKAOSIFGJBH-IWVUWWQKSA-N,InChIKey,1D,N,Y
+2758699,528825,CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC,SMILES,1D,N,Y
+2758698,528825,IRPOZWRRAFKYMQ-LMIAXWKISA-N,InChIKey,1D,N,Y
+2757870,58315,[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O,SMILES,1D,N,Y
+2757869,58315,OUYCCCASQSFEME-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2757871,58315,""InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"",InChI,1D,N,Y
+2757872,58337,""InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1"",InChI,1D,N,Y
+2757874,58337,[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1,SMILES,1D,N,Y
+2757873,58337,RANKJVUGLXUXOL-CAFBYHECSA-L,InChIKey,1D,N,Y
+2757877,58376,""InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1"",InChI,1D,N,Y
+2757876,58376,HOEWKBQADMRCLO-UIUGZIMDSA-L,InChIKey,1D,N,Y
+2757875,58376,[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2757880,58384,C(CC[NH3+])CC[NH3+],SMILES,1D,N,Y
+2757879,58384,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2,InChI,1D,N,Y
+2757878,58384,VHRGRCVQAFMJIZ-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2757884,58408,MIFYHUACUWQUKT-GPUHXXMPSA-M,InChIKey,1D,N,Y
+2757882,58408,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757883,58408,""InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8-,9+,11-/m1/s1"",InChI,1D,N,Y
+2757885,58413,ATRCOGLZUCICIV-SECBINFHSA-O,InChIKey,1D,N,Y
+2757887,58413,C[NH+]1CCC[C@@H]1c1ccc(O)nc1,SMILES,1D,N,Y
+2757886,58413,""InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1"",InChI,1D,N,Y
+2757888,58453,LZEXYCAGPMYXLX-UMMCILCDSA-L,InChIKey,1D,N,Y
+2757889,58453,Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2758414,60244,""InChI=1S/C61H94N14O24/c1-8-30(4)49(74-60(97)50(32(6)76)75-51(88)31(5)65-52(89)35(16-12-13-25-62)68-57(94)41(27-47(86)87)66-33(7)77)58(95)64-28-43(79)67-40(26-34-14-10-9-11-15-34)56(93)70-38(19-23-45(82)83)55(92)73-48(29(2)3)59(96)71-36(17-21-42(63)78)53(90)69-37(18-22-44(80)81)54(91)72-39(61(98)99)20-24-46(84)85/h9-11,14-15,29-32,35-41,48-50,76H,8,12-13,16-28,62H2,1-7H3,(H2,63,78)(H,64,95)(H,65,89)(H,66,77)(H,67,79)(H,68,94)(H,69,90)(H,70,93)(H,71,96)(H,72,91)(H,73,92)(H,74,97)(H,75,88)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)/t30-,31-,32+,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1"",InChI,1D,N,Y
+2758417,60251,C(=[N+]([H])*)(N(*)*)N(*)*,SMILES,1D,N,Y
+2758420,60255,""InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1"",InChI,1D,N,Y
+2758418,60255,COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1,SMILES,1D,N,Y
+2758419,60255,RXWNCPJZOCPEPQ-NVWDDTSBSA-O,InChIKey,1D,N,Y
+2758422,60257,CNC(=N)NCCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2758421,60257,""InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2758423,60257,NTNWOCRCBQPEKQ-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2758822,2535,[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC,SMILES,1D,N,Y
+2757890,58453,""InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2757891,58456,O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2757893,58466,""InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1"",InChI,1D,N,Y
+2757894,58466,CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC,SMILES,1D,N,Y
+2757892,58466,HLDJGHAAKRKPAV-QDORLFPLSA-L,InChIKey,1D,N,Y
+2757897,58468,NC(C[NH3+])C([O-])=O,SMILES,1D,N,Y
+2757895,58468,""InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)"",InChI,1D,N,Y
+2757896,58468,PECYZEOJVXMISF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757900,58470,KZNIFHPLKGYRTM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757898,58470,Oc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1,SMILES,1D,N,Y
+2757899,58470,""InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1"",InChI,1D,N,Y
+2757902,58478,PMCOGCVKOAOZQM-ZRTZXPPTSA-M,InChIKey,1D,N,Y
+2757901,58478,O[C@H]1[C@@H](O)C(NC(=[NH2+])CNC=O)O[C@@H]1COP([O-])([O-])=O,SMILES,1D,N,Y
+2757903,58478,""InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8?/m1/s1"",InChI,1D,N,Y
+2757905,58484,O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O,SMILES,1D,N,Y
+2757904,58484,SXHMVNXROAUURW-FTYOSCRSSA-M,InChIKey,1D,N,Y
+2757906,58484,""InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2757907,58487,""InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1"",InChI,1D,N,Y
+2757908,58487,O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757909,58487,CUZKLRTTYZOCSD-CIUDSAMLSA-M,InChIKey,1D,N,Y
+2757911,58525,""InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1"",InChI,1D,N,Y
+2757912,58525,BLKFNHOCHNCLII-GHVQHMAVSA-J,InChIKey,1D,N,Y
+2757910,58525,NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2757914,58531,""InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2757915,58531,C[Se]C[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757913,58531,XDSSPSLGNGIIHP-VKHMYHEASA-N,InChIKey,1D,N,Y
+2758428,60274,DVZARZBAWHITHR-GOSISDBHSA-O,InChIKey,1D,N,Y
+2758427,60274,CCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC,SMILES,1D,N,Y
+2758429,60274,""InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1"",InChI,1D,N,Y
+2758431,60290,CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2758700,528825,""InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1"",InChI,1D,N,Y
+2758701,543841,""InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1"",InChI,1D,N,Y
+2758703,543841,JKCVMTYNARDGET-HOTGVXAUSA-N,InChIKey,1D,N,Y
+2758702,543841,OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1,SMILES,1D,N,Y
+2758709,566789,QUSNBJAOOMFDIB-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2758707,566789,CC[NH3+],SMILES,1D,N,Y
+2758708,566789,""InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1"",InChI,1D,N,Y
+2758710,575568,""InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-"",InChI,1D,N,Y
+2758712,575568,OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O,SMILES,1D,N,Y
+2758711,575568,KUCQYCKVKVOKAY-CTYIDZIISA-N,InChIKey,1D,N,Y
+2758714,599928,JWCSIUVGFCSJCK-CAVRMKNVSA-N,InChIKey,1D,N,Y
+2758713,599928,""InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1"",InChI,1D,N,Y
+2758715,599928,CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O,SMILES,1D,N,Y
+2758720,650657,[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl,SMILES,1D,N,Y
+2758721,650657,""InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H"",InChI,1D,N,Y
+2758719,650657,VCMGMSHEPQENPE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757916,58540,""InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1"",InChI,1D,N,Y
+2757917,58540,DIXUKJUHGLIZGU-OIPVZEHTSA-H,InChIKey,1D,N,Y
+2757918,58540,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2757919,58553,[C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(=C)CC[C@]2([C@@]1(C)CCCC2(C)C)[H],SMILES,1D,N,Y
+2757920,58553,JCAIWDXKLCEQEO-PGHZQYBFSA-K,InChIKey,1D,N,Y
+2757921,58553,""InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1"",InChI,1D,N,Y
+2757923,58567,CJDRUOGAGYHKKD-HEFSZTOGSA-O,InChIKey,1D,N,Y
+2757922,58567,[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H],SMILES,1D,N,Y
+2758430,60290,""InChI=1S/C54H81N3O60S5/c1-8(59)55-15-31(18(62)12(101-47(15)82)5-98-118(83,84)85)107-54-39(117-122(95,96)97)28(72)36(42(115-54)46(80)81)110-53-29(73)37(30(11(4-58)102-53)116-121(92,93)94)111-52-27(71)24(68)35(41(114-52)45(78)79)109-49-17(57-10(3)61)33(20(64)14(104-49)7-100-120(89,90)91)106-51-26(70)23(67)34(40(113-51)44(76)77)108-48-16(56-9(2)60)32(19(63)13(103-48)6-99-119(86,87)88)105-50-25(69)21(65)22(66)38(112-50)43(74)75/h11-21,23-37,39-42,47-54,58,62-73,82H,4-7H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21?,23-,24-,25?,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,39-,40+,41+,42+,47+,48+,49+,50+,51-,52-,53-,54+/m1/s1"",InChI,1D,N,Y
+2758432,60290,OCOWABIZUVQANM-SWDHKQPOSA-N,InChIKey,1D,N,Y
+2758433,60291,OCC(O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2758435,60293,[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(O)=O,SMILES,1D,N,Y
+2758434,60293,VDYLVWGBLQNNAW-UVTKPVMCSA-N,InChIKey,1D,N,Y
+2758436,60293,""InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14+/t15-,16-,17-,18-,20-,21-/m0/s1"",InChI,1D,N,Y
+2758438,60300,""InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16-/m1/s1"",InChI,1D,N,Y
+2758437,60300,FJGXDMQHNYEUHI-GGIAXZSGSA-N,InChIKey,1D,N,Y
+2758439,60300,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES,1D,N,Y
+2758441,60343,""InChI=1S/C9H6N2O5/c1-10-7-4-5(11(14)15)2-3-6(7)8(12)16-9(10)13/h2-4H,1H3"",InChI,1D,N,Y
+2758440,60343,MULNCJWAVSDEKJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758442,60343,Cn1c2cc(ccc2c(=O)oc1=O)[N+]([O-])=O,SMILES,1D,N,Y
+2758444,60346,VESXMBVWQITJIA-XRXFFOJZSA-N,InChIKey,1D,N,Y
+2758445,60346,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2758787,1784,Nc1ccc(cc1)-c1ccccc1,SMILES,1D,N,Y
+2758785,1784,DMVOXQPQNTYEKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758789,2003,OC(=O)C1=CC2=CC(O)=C(O)C=C2N1,SMILES,1D,N,Y
+2758790,2003,""InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)"",InChI,1D,N,Y
+2758788,2003,YFTGOBNOJKXZJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758792,2015,C=CC#Cc1ccc(s1)-c1cccs1,SMILES,1D,N,Y
+2758791,2015,GWAIEOFEEWQORO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758793,2015,""InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2"",InChI,1D,N,Y
+2758795,2181,SHZGCJCMOBCMKK-DHVFOXMCSA-N,InChIKey,1D,N,Y
+2758794,2181,C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758796,2181,""InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1"",InChI,1D,N,Y
+2758798,2247,""InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2758799,2247,CC(N)C(N)CCCCCC(O)=O,SMILES,1D,N,Y
+2758797,2247,KCEGBPIYGIWCDH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758802,2379,""InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)"",InChI,1D,N,Y
+2758801,2379,GOEMGAFJFRBGGG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758800,2379,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O,SMILES,1D,N,Y
+2758804,2414,""InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1"",InChI,1D,N,Y
+2757924,58567,""InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1"",InChI,1D,N,Y
+2757927,58571,UBBZMONZPQRPMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757926,58571,C[c-]1c(=O)[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2757925,58571,""InChI=1S/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1"",InChI,1D,N,Y
+2757928,58573,""InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1"",InChI,1D,N,Y
+2757929,58573,IYRMWMYZSQPJKC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757930,58573,Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-],SMILES,1D,N,Y
+2757933,58578,CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O,SMILES,1D,N,Y
+2757932,58578,DZOGQXKQLXAPND-WVDWHLDBSA-K,InChIKey,1D,N,Y
+2757931,58578,""InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16?/m1/s1"",InChI,1D,N,Y
+2757935,58579,OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2757934,58579,YXWOAJXNVLXPMU-ZXXMMSQZSA-J,InChIKey,1D,N,Y
+2757936,58579,""InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2757939,58586,Oc1ccc(cc1)C(=O)C([O-])=O,SMILES,1D,N,Y
+2757937,58586,""InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1"",InChI,1D,N,Y
+2757938,58586,KXFJZKUFXHWWAJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757940,58592,PDACUKOKVHBVHJ-ZRTZXPPTSA-M,InChIKey,1D,N,Y
+2757942,58592,Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2757941,58592,""InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1"",InChI,1D,N,Y
+2757944,58606,C[NH2+]CC(O)c1ccc(O)cc1,SMILES,1D,N,Y
+2757943,58606,YRCWQPVGYLYSOX-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2757945,58606,""InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1"",InChI,1D,N,Y
+2758146,59220,""InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,31-/m0/s1"",InChI,1D,N,Y
+2758151,59235,""InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)"",InChI,1D,N,Y
+2758149,59235,PBYNMDCXAUWQCG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758150,59235,CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O,SMILES,1D,N,Y
+2758152,59237,""InChI=1S/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36-,37+/m1/s1"",InChI,1D,N,Y
+2758154,59237,CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1,SMILES,1D,N,Y
+2758153,59237,GDIGGEUWHKJEEK-IIVMXCGDSA-N,InChIKey,1D,N,Y
+2758157,59243,""InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1"",InChI,1D,N,Y
+2758156,59243,HDWIHXWEUNVBIY-CQSZACIVSA-N,InChIKey,1D,N,Y
+2758155,59243,NS(=O)(=O)c1cc2c(N[C@@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F,SMILES,1D,N,Y
+2758158,59255,CHDPSNLJFOQTRK-UNTBIKODSA-N,InChIKey,1D,N,Y
+2758159,59255,""InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m1./s1"",InChI,1D,N,Y
+2758160,59255,[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1,SMILES,1D,N,Y
+2758163,59269,""InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1"",InChI,1D,N,Y
+2758161,59269,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,SMILES,1D,N,Y
+2758162,59269,ZDIGNSYAACHWNL-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2758166,59312,C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O,SMILES,1D,N,Y
+2758165,59312,""InChI=1S/C20H35NO13/c1-6-13(24)9(33-20-17(28)16(27)14(25)7(2)31-20)4-11(30-6)34-18-12(21-8(3)23)19(29)32-10(5-22)15(18)26/h6-7,9-20,22,24-29H,4-5H2,1-3H3,(H,21,23)/t6-,7-,9-,10+,11-,12+,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1"",InChI,1D,N,Y
+2758164,59312,WFBOCFNNXZAZMN-JCJKWOMFSA-N,InChIKey,1D,N,Y
+2758167,59320,""InChI=1S/C79H138N2O78P4/c80-29-38(103)36(101)26(141-67(29)159-163(130,131)132)12-134-66-30(81)39(104)57(156-160(121,122)123)28(143-66)14-136-78(76(117)118)2-21(153-79(77(119)120)1-15(90)31(96)53(154-79)17(92)4-83)58(56(155-78)19(94)6-85)147-72-50(115)60(64(157-161(124,125)126)54(145-72)18(93)5-84)150-73-51(116)61(65(158-162(127,128)129)55(146-73)20(95)11-133-69-47(112)42(107)45(110)52(144-69)16(91)3-82)149-71-49(114)59(37(102)27(142-71)13-135-68-46(111)40(105)32(97)22(7-86)137-68)148-74-63(44(109)35(100)24(9-88)139-74)152-75-62(43(108)34(99)25(10-89)140-75)151-70-48(113)41(106)33(98)23(8-87)138-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1"",InChI,1D,N,Y
+2758168,59320,WGRNNZCUXGUHRJ-TUCDDBJISA-N,InChIKey,1D,N,Y
+2758169,59320,[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2758172,59338,BAVYZALUXZFZLV-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2758171,59338,""InChI=1S/CH5N/c1-2/h2H2,1H3/p+1"",InChI,1D,N,Y
+2758443,60346,""InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)4-8(21)13(26)15(34-18)11(24)7-32-19(17(29)30)5-9(22)12(25)14(33-19)10(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1"",InChI,1D,N,Y
+2758446,60362,VTTDOFKNPMAETP-SGONGESZSA-N,InChIKey,1D,N,Y
+2758448,60362,CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O,SMILES,1D,N,Y
+2758823,2535,""InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1"",InChI,1D,N,Y
+2758821,2535,RVJBPTBCDSPZDC-CEXJFXJFSA-N,InChIKey,1D,N,Y
+2758825,2566,O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O,SMILES,1D,N,Y
+2758826,2566,""InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1"",InChI,1D,N,Y
+2758824,2566,DCSBSVSZJRSITC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2758828,2640,""InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2"",InChI,1D,N,Y
+2758829,2640,LTKVFMLMEYCWMK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758827,2640,O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,SMILES,1D,N,Y
+2758832,2654,CCC1(CCC(=O)NC1=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2758831,2654,""InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)"",InChI,1D,N,Y
+2758830,2654,ROBVIMPUHSLWNV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758834,2663,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,SMILES,1D,N,Y
+2758833,2663,""InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3"",InChI,1D,N,Y
+2758835,2663,IYIKLHRQXLHMJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758838,2665,QXAITBQSYVNQDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758836,2665,CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C,SMILES,1D,N,Y
+2758837,2665,""InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3"",InChI,1D,N,Y
+2758839,2666,KRMDCWKBEZIMAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758840,2666,CN(C)CCC=C1c2ccccc2CCc2ccccc12,SMILES,1D,N,Y
+2758841,2666,""InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3"",InChI,1D,N,Y
+2758842,2668,CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC,SMILES,1D,N,Y
+2758844,2668,HTIQEAQVCYTUBX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758843,2668,""InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3"",InChI,1D,N,Y
+2758845,2691,CC(C)CCON=O,SMILES,1D,N,Y
+2758846,2691,""InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3"",InChI,1D,N,Y
+2758847,2691,OWFXIOWLTKNBAP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758851,2947,""InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-"",InChI,1D,N,Y
+2758852,2947,OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12,SMILES,1D,N,Y
+2758853,2947,SGHXFFAHXTZRQM-SPIKMXEPSA-N,InChIKey,1D,N,Y
+2758855,2950,CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O,SMILES,1D,N,Y
+2758854,2950,MBUVEWMHONZEQD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758856,2950,""InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3"",InChI,1D,N,Y
+2757948,58609,[NH3+][C@@H]1CCCCNC1=O,SMILES,1D,N,Y
+2757946,58609,""InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1"",InChI,1D,N,Y
+2757947,58609,BOWUOGIPSRVRSJ-RXMQYKEDSA-O,InChIKey,1D,N,Y
+2757950,58611,LGXDICLRWHYEIS-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2757949,58611,""InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1"",InChI,1D,N,Y
+2757951,58611,CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12,SMILES,1D,N,Y
+2757952,58619,[O-]S(=O)(=O)S[*],SMILES,1D,N,Y
+2757953,58622,""InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1"",InChI,1D,N,Y
+2757955,58622,[H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C,SMILES,1D,N,Y
+2757954,58622,JCAIWDXKLCEQEO-HZEYQZKKSA-K,InChIKey,1D,N,Y
+2757957,58635,[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C,SMILES,1D,N,Y
+2757956,58635,JCAIWDXKLCEQEO-ATPOGHATSA-K,InChIKey,1D,N,Y
+2757958,58635,""InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1"",InChI,1D,N,Y
+2757960,58645,C[C@@H](O)[C@@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757961,58645,AYFVYJQAPQTCCC-PWNYCUMCSA-N,InChIKey,1D,N,Y
+2757959,58645,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1"",InChI,1D,N,Y
+2757966,58660,""InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2757965,58660,CGPHZDRCVSLMCF-RDKQLNKOSA-L,InChIKey,1D,N,Y
+2757967,58660,Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2757971,58667,[O-]C(=O)[C@H]1CCC=N1,SMILES,1D,N,Y
+2757970,58667,""InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1"",InChI,1D,N,Y
+2757969,58667,DWAKNKKXGALPNW-SCSAIBSYSA-M,InChIKey,1D,N,Y
+2757973,58698,""InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1"",InChI,1D,N,Y
+2757974,58698,HPEUEJRPDGMIMY-IFQPEPLCSA-K,InChIKey,1D,N,Y
+2757972,58698,[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2,SMILES,1D,N,Y
+2757975,58704,ZAXCZCOUDLENMH-UHFFFAOYSA-R,InChIKey,1D,N,Y
+2757976,58704,""InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4"",InChI,1D,N,Y
+2757977,58704,[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+],SMILES,1D,N,Y
+2757978,58710,""InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1"",InChI,1D,N,Y
+2758170,59338,C[NH3+],SMILES,1D,N,Y
+2758175,59344,[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2758174,59344,""InChI=1S/C16H26O16/c17-2-4(19)10-7(21)6(1-15(29,31-10)13(25)26)30-16(14(27)28)12(24)9(23)8(22)11(32-16)5(20)3-18/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,15-,16-/m1/s1"",InChI,1D,N,Y
+2758173,59344,OZSDTCNDYACQHT-BDRJEAPRSA-N,InChIKey,1D,N,Y
+2758178,59345,DOMRFGVDYQUXCH-HXBMNFMZSA-N,InChIKey,1D,N,Y
+2758176,59345,""InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1"",InChI,1D,N,Y
+2758177,59345,[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1,SMILES,1D,N,Y
+2758447,60362,""InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1"",InChI,1D,N,Y
+2758451,60366,""InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1"",InChI,1D,N,Y
+2758449,60366,CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC,SMILES,1D,N,Y
+2758450,60366,CJGVDSGIQZDLDO-PHLJAKBWSA-N,InChIKey,1D,N,Y
+2758453,60369,FSCYHDCTHRVSKN-BBIBYTCUSA-K,InChIKey,1D,N,Y
+2758452,60369,CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2758454,60369,""InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+"",InChI,1D,N,Y
+2758455,60386,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2758457,60386,WURMRKUXTPWSRM-VAWIHWGVSA-K,InChIKey,1D,N,Y
+2758456,60386,""InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-"",InChI,1D,N,Y
+2758460,60398,BTLHIWBHHPKNFQ-GWVFRZDISA-N,InChIKey,1D,N,Y
+2758458,60398,CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1OC,SMILES,1D,N,Y
+2758459,60398,""InChI=1S/C8H16O5/c1-4-6(11-2)7(12-3)5(9)8(10)13-4/h4-10H,1-3H3/t4-,5+,6-,7-,8+/m0/s1"",InChI,1D,N,Y
+2758461,60408,""InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40?/m0/s1"",InChI,1D,N,Y
+2758463,60408,CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2758462,60408,BLGKYYVFGMKTEZ-QVCIKPHISA-N,InChIKey,1D,N,Y
+2758464,60437,SSRGLLAFPHWEDN-BXXPUQMKSA-N,InChIKey,1D,N,Y
+2758466,60437,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O,SMILES,1D,N,Y
+2758722,681569,""InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1"",InChI,1D,N,Y
+2758724,681569,Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,SMILES,1D,N,Y
+2758723,681569,WDDPHFBMKLOVOX-AYQXTPAHSA-N,InChIKey,1D,N,Y
+2758725,74,MTXSIJUGVMTTMU-JTQLQIEISA-N,InChIKey,1D,N,Y
+2758726,74,""InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1"",InChI,1D,N,Y
+2758727,74,[H][C@]1(CCCCN1)c1cccnc1,SMILES,1D,N,Y
+2758730,88,C[C@H](CCO)CCC=C(C)C,SMILES,1D,N,Y
+2758728,88,""InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1"",InChI,1D,N,Y
+2758729,88,QMVPMAAFGQKVCJ-JTQLQIEISA-N,InChIKey,1D,N,Y
+2757979,58710,O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2757981,58714,[C@H]1(OP(=O)([O-])O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)[NH3+])[C@H](O*)[C@@H](N*)[C@@H](O[C@@H]1CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)([O-])[O-])N*)O*)O,SMILES,1D,N,Y
+2757984,58716,XUGDLVKQDJHHDW-CRRWILEESA-M,InChIKey,1D,N,Y
+2757985,58716,""InChI=1S/C35H37N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b23-12-,31-29-/t17-,21-/m0/s1"",InChI,1D,N,Y
+2757986,58716,[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C,SMILES,1D,N,Y
+2757987,58729,ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2757989,58729,FKJQZUQEYSGYFZ-JTQLQIEISA-M,InChIKey,1D,N,Y
+2757988,58729,""InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1"",InChI,1D,N,Y
+2757991,58763,""InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1"",InChI,1D,N,Y
+2757990,58763,[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757992,58763,JCNBNOQGFSXOML-YFKPBYRVSA-K,InChIKey,1D,N,Y
+2757995,58767,CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757994,58767,""InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1"",InChI,1D,N,Y
+2757993,58767,KYVLWJXMCBZDRL-BQBZGAKWSA-M,InChIKey,1D,N,Y
+2757996,58768,CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O,SMILES,1D,N,Y
+2757998,58768,""InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1"",InChI,1D,N,Y
+2757997,58768,KWQSYZVAOWYCNP-POYBYMJQSA-M,InChIKey,1D,N,Y
+2757999,58772,""InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1"",InChI,1D,N,Y
+2758001,58772,C[S@](=O)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2758000,58772,QEFRNWWLZKMPFJ-MFXDVPHUSA-N,InChIKey,1D,N,Y
+2758003,58785,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O,SMILES,1D,N,Y
+2758004,58785,""InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2758002,58785,FZYRZXMIVBMRTC-JKRHTJORSA-J,InChIKey,1D,N,Y
+2758005,58786,""InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2758007,58786,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CC([O-])=O,SMILES,1D,N,Y
+2758006,58786,VYSXESTVCZRDBA-LNGKRSAJSA-I,InChIKey,1D,N,Y
+2758008,58790,GGCPIKCAFSGNKM-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2758009,58790,Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O,SMILES,1D,N,Y
+2758010,58790,""InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2"",InChI,1D,N,Y
+2758011,58796,""InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1"",InChI,1D,N,Y
+2758013,58796,CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2758012,58796,UELBXEKQONEDKM-IRXDYDNUSA-K,InChIKey,1D,N,Y
+2758015,58810,""InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1"",InChI,1D,N,Y
+2758016,58810,YTGXPYMXYISPEB-SIQRDODDSA-J,InChIKey,1D,N,Y
+2757980,58710,URJZIQLTPCJVMW-QNSCKLTRSA-L,InChIKey,1D,N,Y
+2758179,59373,""InChI=1S/C64H108N2O45/c1-13-27(73)35(81)41(87)57(93-13)110-53-39(85)29(75)14(2)94-62(53)107-51-45(91)61(98-18(6)47(51)104-59-43(89)37(83)32(78)22(10-68)102-59)106-49-26(66-20(8)72)56(100-24(12-70)34(49)80)109-52-38(84)28(74)16(4)96-64(52)111-54-40(86)30(76)15(3)95-63(54)108-50-44(90)60(105-48-25(65-19(7)71)55(92)99-23(11-69)33(48)79)97-17(5)46(50)103-58-42(88)36(82)31(77)21(9-67)101-58/h13-18,21-64,67-70,73-92H,9-12H2,1-8H3,(H,65,71)(H,66,72)/t13-,14-,15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+,60-,61-,62-,63-,64-/m0/s1"",InChI,1D,N,Y
+2758181,59373,C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2758180,59373,VRTJMHRRLHIZRE-AQEJIARFSA-N,InChIKey,1D,N,Y
+2758182,59374,""InChI=1S/C81H140N4O26/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98)/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-/m0/s1"",InChI,1D,N,Y
+2758184,59374,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O,SMILES,1D,N,Y
+2758183,59374,VXEOELADGOPKRL-LGUPNNLQSA-N,InChIKey,1D,N,Y
+2758186,59376,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O,SMILES,1D,N,Y
+2758185,59376,BVHLFTVZNYUIFN-FTAXUXHKSA-N,InChIKey,1D,N,Y
+2758187,59376,""InChI=1S/C85H150N4O27/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(90)48-61(91)88-60(47-58-44-41-40-42-45-58)79(101)89-62(80(102)87-51(3)78(100)86-50(2)49-107-81-70(99)75(105-12)73(104-11)57(9)111-81)52(4)108-85-77(65(94)63(92)53(5)110-85)116-83-69(98)74(64(93)54(6)109-83)115-84-76(106-13)68(97)72(56(8)113-84)114-82-67(96)66(95)71(103-10)55(7)112-82/h40-42,44-45,50-57,59-60,62-77,81-85,90,92-99H,14-39,43,46-49H2,1-13H3,(H,86,100)(H,87,102)(H,88,91)(H,89,101)/t50-,51+,52+,53-,54-,55-,56-,57-,59?,60+,62+,63+,64-,65+,66-,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,81?,82-,83-,84-,85?/m0/s1"",InChI,1D,N,Y
+2758188,59383,CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O,SMILES,1D,N,Y
+2758190,59383,""InChI=1S/C15H25NO11/c1-4-6(16-5(2)17)7(18)11(24-3)15(25-4)27-10-8(19)9(20)14(23)26-12(10)13(21)22/h4,6-12,14-15,18-20,23H,1-3H3,(H,16,17)(H,21,22)/t4-,6+,7+,8+,9+,10-,11-,12-,14+,15-/m0/s1"",InChI,1D,N,Y
+2758189,59383,CNQNSKKTSAQQTD-WESIPVNNSA-N,InChIKey,1D,N,Y
+2758465,60437,""InChI=1S/C76H128N2O61/c1-15(91)77-29-54(39(101)25(11-87)117-65(29)116)129-70-60(48(110)36(98)20(6-82)122-70)136-76-64(57(42(104)28(14-90)128-76)132-68-52(114)44(106)32(94)18(4-80)120-68)139-74-62(50(112)38(100)24(10-86)126-74)135-72-58(46(108)34(96)22(8-84)124-72)133-66-30(78-16(2)92)55(40(102)26(12-88)118-66)130-71-61(49(111)37(99)21(7-83)123-71)137-75-63(56(41(103)27(13-89)127-75)131-67-51(113)43(105)31(93)17(3-79)119-67)138-73-59(47(109)35(97)23(9-85)125-73)134-69-53(115)45(107)33(95)19(5-81)121-69/h17-76,79-90,93-116H,3-14H2,1-2H3,(H,77,91)(H,78,92)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72+,73-,74-,75-,76-/m1/s1"",InChI,1D,N,Y
+2758468,60474,KILNVBDSWZSGLL-WYTZSWIOSA-O,InChIKey,1D,N,Y
+2758469,60474,""InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1/i39+2,40+2"",InChI,1D,N,Y
+2758467,60474,CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2758472,60481,CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C2=[O+]4)O5)C(\C=C(C)/CCOC1=O)=[O+]6,SMILES,1D,N,Y
+2758471,60481,""InChI=1S/C39H57N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q-3;+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1"",InChI,1D,N,Y
+2758470,60481,UIVTVLVVAXJPKM-IJGXQDLJSA-N,InChIKey,1D,N,Y
+2758474,60524,C[C@H]([NH3+])C(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2758477,60528,[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34,SMILES,1D,N,Y
+2758475,60528,""InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1"",InChI,1D,N,Y
+2758476,60528,BIXJFIJYBLJTMK-MEBBXXQBSA-N,InChIKey,1D,N,Y
+2758479,60541,[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O,SMILES,1D,N,Y
+2758480,60541,""InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1"",InChI,1D,N,Y
+2758478,60541,WGIWOHWWPXKJMS-ZDUSSCGKSA-M,InChIKey,1D,N,Y
+2758483,60544,""InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/b14-13+"",InChI,1D,N,Y
+2758803,2414,[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC,SMILES,1D,N,Y
+2758805,2414,BQMFTYVYHRJVMQ-VEUWJJFUSA-N,InChIKey,1D,N,Y
+2758806,2440,KLFWXYAHGSXKAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758807,2440,""InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3"",InChI,1D,N,Y
+2758808,2440,COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O,SMILES,1D,N,Y
+2758810,2453,""InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)"",InChI,1D,N,Y
+2758811,2453,Nc1nc2n(COCCO)cnc2c(=O)[nH]1,SMILES,1D,N,Y
+2758809,2453,MKUXAQIIEYXACX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758814,2485,""InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2758813,2485,XCADVMZZFPIERR-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2758812,2485,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2758817,2490,PNPPVRALIYXJBW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758815,2490,""InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)"",InChI,1D,N,Y
+2758816,2490,OC(=O)CCCCC=O,SMILES,1D,N,Y
+2758820,2534,HDIPTJUHEOGXQC-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2758819,2534,COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O,SMILES,1D,N,Y
+2758818,2534,""InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1"",InChI,1D,N,Y
+2758014,58810,[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C,SMILES,1D,N,Y
+2758017,58826,CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758018,58826,""InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2758019,58826,BRGMHAYQAZFZDJ-FMDGEEDCSA-L,InChIKey,1D,N,Y
+2758022,58832,FBWIRBFZWNIGJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758020,58832,""InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)"",InChI,1D,N,Y
+2758021,58832,CSCCCCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2758025,58833,UKDJCWUSWYBRDM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758023,58833,""InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2758024,58833,CSCCCCCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2758028,58837,""InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1"",InChI,1D,N,Y
+2758026,58837,WHMXLRRVANEOOG-MVFIEKMPSA-L,InChIKey,1D,N,Y
+2758027,58837,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2758030,58853,C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2758031,58853,YNOXCRMFGMSKIJ-NFNCENRGSA-K,InChIKey,1D,N,Y
+2758029,58853,""InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1"",InChI,1D,N,Y
+2758033,58858,[H]C(=O)CCC[NH2+]CCCNC(C)=O,SMILES,1D,N,Y
+2758034,58858,VYYITLJUFOHZTF-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2758191,59386,O=P(O)(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@@H](COC(*)=O)OC(*)=O,SMILES,1D,N,Y
+2758194,59393,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758193,59393,KGSIOYQZUFTKHO-KGVZYZAISA-N,InChIKey,1D,N,Y
+2758192,59393,""InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14-/m1/s1"",InChI,1D,N,Y
+2758195,59407,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O,SMILES,1D,N,Y
+2758196,59407,""InChI=1S/C30H52O22/c1-7-10(33)4-11(34)27(45-7)51-24-16(37)13(6-32)48-30(49-22-9(3)44-26(43)19(40)18(22)39)25(24)52-29-21(42)23(15(36)12(5-31)47-29)50-28-20(41)17(38)14(35)8(2)46-28/h7-43H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1"",InChI,1D,N,Y
+2758197,59407,NYMMEMNZIHSXEZ-BLAKMWPASA-N,InChIKey,1D,N,Y
+2758199,59411,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2758198,59411,XGIZPVUTLMXXTK-VNSZYHACSA-N,InChIKey,1D,N,Y
+2758200,59411,""InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1"",InChI,1D,N,Y
+2758203,59418,LEWIUXKKQXGQRR-XCEZYFHXSA-N,InChIKey,1D,N,Y
+2758201,59418,""InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1"",InChI,1D,N,Y
+2758202,59418,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O,SMILES,1D,N,Y
+2758206,59432,HIWPGCMGAMJNRG-JZSVMVJISA-N,InChIKey,1D,N,Y
+2758205,59432,""InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1"",InChI,1D,N,Y
+2758204,59432,OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2758207,59437,HAGOYFHDXMPZDS-ADYBDAMASA-N,InChIKey,1D,N,Y
+2758209,59437,[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)NC(C[C@@H](C(=O)[O-])[NH3+])=O)NC(=O)C)O)NC(=O)C)O)O[C@@H]8O[C@@H]([C@@H]([C@H]8O)O)CO,SMILES,1D,N,Y
+2758482,60544,OS(=O)(=O)c1cccc(c1)\N=N\c1ccccc1,SMILES,1D,N,Y
+2758481,60544,NUUWITGRVBOIOF-BUHFOSPRSA-N,InChIKey,1D,N,Y
+2758484,60572,""InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)14(26)13(25)11(34-17)7-33-19(18(27)28)5-9(23)16(36-37(29,30)31)15(35-19)10(24)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1"",InChI,1D,N,Y
+2758486,60572,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2758485,60572,HYDGJORVWWNELG-IEARWBBGSA-N,InChIKey,1D,N,Y
+2758487,60609,AVJBELCJSGWQNV-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2758489,60609,CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC,SMILES,1D,N,Y
+2758488,60609,""InChI=1S/C29H29N3O3S/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)25-15-19(30-18-36)9-12-22(25)29(33)34/h9-17H,5-8H2,1-4H3/p+1"",InChI,1D,N,Y
+2758490,60635,""InChI=1S/C9H6F3NO4/c10-9(11,12)17-8-4-2-1-3-6(8)7(14)5-13(15)16/h1-4H,5H2"",InChI,1D,N,Y
+2758491,60635,[O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F,SMILES,1D,N,Y
+2758492,60635,YATRFQSUJUXJHD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758496,60656,""InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+"",InChI,1D,N,Y
+2758497,60656,HDSGDGSLNMIMKU-KFSSTAEESA-N,InChIKey,1D,N,Y
+2758498,60656,COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O,SMILES,1D,N,Y
+2758500,60689,""InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3"",InChI,1D,N,Y
+2758499,60689,LHORCXXUZJAMPU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758501,60689,CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C,SMILES,1D,N,Y
+2758502,60694,FBRJYBGLCHWYOE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758503,60694,""InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)"",InChI,1D,N,Y
+2758504,60694,OC(=O)c1ccccc1C(F)(F)F,SMILES,1D,N,Y
+2758506,60695,FQXQBFUUVCDIRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758505,60695,""InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)"",InChI,1D,N,Y
+2758507,60695,OC(=O)c1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2758509,60697,PINBPLCVZSKLTF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758510,60697,""InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)"",InChI,1D,N,Y
+2758508,60697,OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F,SMILES,1D,N,Y
+2758512,60702,ICSOIMDWVVEKBW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758511,60702,""InChI=1S/C4H5F3O3/c5-4(6,7)2-10-1-3(8)9/h1-2H2,(H,8,9)"",InChI,1D,N,Y
+2758513,60702,OC(=O)COCC(F)(F)F,SMILES,1D,N,Y
+2758515,60704,""InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+"",InChI,1D,N,Y
+2758514,60704,KSBWHDDGWSYETA-SNAWJCMRSA-N,InChIKey,1D,N,Y
+2758516,60704,OC(=O)\C=C\c1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2758517,60721,FSCYHDCTHRVSKN-CMVHWAPMSA-K,InChIKey,1D,N,Y
+2758518,60721,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2758857,2969,[H+].[Cl-].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC,SMILES,1D,N,Y
+2758859,2969,IWVTXAGTHUECPN-ANBBSHPLSA-N,InChIKey,1D,N,Y
+2758858,2969,""InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1"",InChI,1D,N,Y
+2758860,2981,IKIIZLYTISPENI-ZFORQUDYSA-N,InChIKey,1D,N,Y
+2758861,2981,O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC=CC=C3)C(O)=C2O)O[C@@H]([C@H]1O)C(O)=O,SMILES,1D,N,Y
+2758862,2981,""InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1"",InChI,1D,N,Y
+2758037,58870,""InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2758036,58870,PJTTXANTBQDXME-VJRJJCRKSA-L,InChIKey,1D,N,Y
+2758040,58872,OOELZGXRYRWDSC-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2758039,58872,""InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2"",InChI,1D,N,Y
+2758038,58872,Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12,SMILES,1D,N,Y
+2758043,58876,""InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1"",InChI,1D,N,Y
+2758041,58876,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O,SMILES,1D,N,Y
+2758042,58876,DGABKXLVXPYZII-PLYQRAMGSA-M,InChIKey,1D,N,Y
+2758045,58892,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O,SMILES,1D,N,Y
+2758046,58892,CHTTVMDQGBOCME-DNSWDBFXSA-L,InChIKey,1D,N,Y
+2758044,58892,""InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1"",InChI,1D,N,Y
+2758047,58896,OC([*])C([O-])=O,SMILES,1D,N,Y
+2758048,58904,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*],SMILES,1D,N,Y
+2758049,58916,BRYCUMKDWMEGMK-SCSAIBSYSA-O,InChIKey,1D,N,Y
+2758051,58916,""InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1"",InChI,1D,N,Y
+2758050,58916,NC(=O)[C@H]1C[NH2+]CCN1,SMILES,1D,N,Y
+2758053,58929,CC(=O)NCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2758054,58929,YLZRFVZUZIJABA-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2758052,58929,""InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2758057,58936,OC(CCC([O-])=O)C=C(O)C([O-])=O,SMILES,1D,N,Y
+2758056,58936,APNIDHDQYISZAE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2758055,58936,""InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2"",InChI,1D,N,Y
+2758058,58948,CC([*])(C(O)=O)C([O-])=O,SMILES,1D,N,Y
+2758061,58963,CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1,SMILES,1D,N,Y
+2758032,58858,""InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1"",InChI,1D,N,Y
+2758035,58870,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758060,58963,XBOVMYYXPJSURC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758059,58963,""InChI=1S/C24H16Cl2N6O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)"",InChI,1D,N,Y
+2758062,58968,JVJFIQYAHPMBBX-FNORWQNLSA-N,InChIKey,1D,N,Y
+2758063,58968,[H]C(=O)\C=C\C(O)CCCCC,SMILES,1D,N,Y
+2758064,58968,""InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+"",InChI,1D,N,Y
+2758067,58976,AJMNDPOSKIBVGX-BUHFOSPRSA-M,InChIKey,1D,N,Y
+2758065,58976,""InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/p-1/b14-13+"",InChI,1D,N,Y
+2758208,59437,""InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1"",InChI,1D,N,Y
+2758210,59441,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758211,59441,""InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1"",InChI,1D,N,Y
+2758212,59441,OXNGKCPRVRBHPO-XLMUYGLTSA-N,InChIKey,1D,N,Y
+2758215,59442,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758213,59442,""InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-/m0/s1"",InChI,1D,N,Y
+2758214,59442,OXNGKCPRVRBHPO-RNZSTKBHSA-N,InChIKey,1D,N,Y
+2758216,59443,""InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1"",InChI,1D,N,Y
+2758217,59443,ODDPRQJTYDIWJU-MDSPGJTKSA-N,InChIKey,1D,N,Y
+2758218,59443,OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2758224,59467,WEQAYVWKMWHEJO-LLVKDONJSA-N,InChIKey,1D,N,Y
+2758223,59467,""InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1"",InChI,1D,N,Y
+2758222,59467,CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O,SMILES,1D,N,Y
+2758225,59474,LITMFGVPUPMOEV-SHMQUVLJSA-N,InChIKey,1D,N,Y
+2758227,59474,""InChI=1S/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/b24-23+/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1"",InChI,1D,N,Y
+2758226,59474,CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758229,59480,OC[C@H](O)COc1ccc(Cl)cc1,SMILES,1D,N,Y
+2758230,59480,MXOAEAUPQDYUQM-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2758228,59480,""InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1"",InChI,1D,N,Y
+2758232,59484,OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2758233,59484,LUEWUZLMQUOBSB-VLNMHUQXSA-N,InChIKey,1D,N,Y
+2758231,59484,""InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+/m1/s1"",InChI,1D,N,Y
+2758234,59489,NALGOKZMFWIXAS-HXUQBWEZSA-N,InChIKey,1D,N,Y
+2758236,59489,[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2758235,59489,""InChI=1S/C8H15O11P/c9-2-4(11)5-6(19-20(15,16)17)3(10)1-8(14,18-5)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1"",InChI,1D,N,Y
+2758237,59495,""InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1"",InChI,1D,N,Y
+2758238,59495,FPKARFMSZDBYQF-ILKKLZGPSA-N,InChIKey,1D,N,Y
+2758239,59495,O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1,SMILES,1D,N,Y
+2758240,59500,""InChI=1S/C14H25NO10/c1-4-8(18)12(11(21)13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1"",InChI,1D,N,Y
+2758241,59500,C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O,SMILES,1D,N,Y
+2758242,59500,HBQZBZNKLLIOSH-PNAWNUGTSA-N,InChIKey,1D,N,Y
+2758245,59503,MRZLCZVJQAILHQ-BJRZJUBRSA-N,InChIKey,1D,N,Y
+2758519,60721,""InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+"",InChI,1D,N,Y
+2758520,60724,""InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)"",InChI,1D,N,Y
+2758521,60724,CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2758522,60724,BIABMEZBCHDPBV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758523,60729,""InChI=1S/C13H19N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,17)"",InChI,1D,N,Y
+2758525,60729,HVBDBNBRWGIRLT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758524,60729,CCN(CC)CCNC(=O)c1ccc(cc1)N=O,SMILES,1D,N,Y
+2758527,60780,""InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m0/s1"",InChI,1D,N,Y
+2758526,60780,DOYFLSPMQPPZHQ-SMIRBHDGSA-N,InChIKey,1D,N,Y
+2758528,60780,Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O,SMILES,1D,N,Y
+2758531,60842,N[C@@H]1[C@H](O)C=CC=C1C(O)=O,SMILES,1D,N,Y
+2758532,60842,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2758530,60842,XBTXTLKLSHACSS-RITPCOANSA-N,InChIKey,1D,N,Y
+2758535,60843,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1"",InChI,1D,N,Y
+2758533,60843,N[C@H]1[C@H](O)C=CC=C1C(O)=O,SMILES,1D,N,Y
+2758534,60843,XBTXTLKLSHACSS-PHDIDXHHSA-N,InChIKey,1D,N,Y
+2758536,60845,XBTXTLKLSHACSS-NTSWFWBYSA-N,InChIKey,1D,N,Y
+2758538,60845,[NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O,SMILES,1D,N,Y
+2758537,60845,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1"",InChI,1D,N,Y
+2758539,60846,[NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O,SMILES,1D,N,Y
+2758540,60846,XBTXTLKLSHACSS-RITPCOANSA-N,InChIKey,1D,N,Y
+2758541,60846,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2758543,60847,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)"",InChI,1D,N,Y
+2758544,60847,XBTXTLKLSHACSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758542,60847,[NH3+]C1C(O)C=CC=C1C([O-])=O,SMILES,1D,N,Y
+2758547,60875,UOOOPKANIPLQPU-XVFCMESISA-L,InChIKey,1D,N,Y
+2758546,60875,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2758545,60875,""InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2758549,60876,OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2758548,60876,GUBGYTABKSRVRQ-YYGGOMHCSA-N,InChIKey,1D,N,Y
+2758550,60876,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12?/m1/s1"",InChI,1D,N,Y
+2758553,60880,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O,SMILES,1D,N,Y
+2758551,60880,""InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2758552,60880,LNQVTSROQXJCDD-KQYNXXCUSA-L,InChIKey,1D,N,Y
+2758555,60889,Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1,SMILES,1D,N,Y
+2758556,60889,BOMWLYNXTGNSSE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758554,60889,""InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)"",InChI,1D,N,Y
+2758558,60894,YYLQUHNPNCGKJQ-NCGGTJAESA-M,InChIKey,1D,N,Y
+2758559,60894,""InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1"",InChI,1D,N,Y
+2758557,60894,[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2758735,232,CC(=C)[C@H]1CC=C(C)[C@@H](O)C1,SMILES,1D,N,Y
+2758734,232,BAVONGHXFVOKBV-UWVGGRQHSA-N,InChIKey,1D,N,Y
+2758738,300,""InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1"",InChI,1D,N,Y
+2758737,300,WUOACPNHFRMFPN-VIFPVBQESA-N,InChIKey,1D,N,Y
+2758739,300,[H][C@]1(CCC(C)=CC1)C(C)(C)O,SMILES,1D,N,Y
+2758742,422,JVTAAEKCZFNVCJ-REOHCLBHSA-N,InChIKey,1D,N,Y
+2758740,422,""InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1"",InChI,1D,N,Y
+2758741,422,C[C@H](O)C(O)=O,SMILES,1D,N,Y
+2758745,470,""InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1"",InChI,1D,N,Y
+2758743,470,NKRBAUXTIWONOV-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2758744,470,COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C,SMILES,1D,N,Y
+2758747,615,BSIMZHVOQZIAOY-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2758748,615,[H][C@]12CC=C(N1C(=O)C2)C(O)=O,SMILES,1D,N,Y
+2758746,615,""InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1"",InChI,1D,N,Y
+2758750,743,ALKHEZOKTHCOBM-GTBZSHDQSA-N,InChIKey,1D,N,Y
+2758749,743,[H][C@@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O,SMILES,1D,N,Y
+2758751,743,""InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1"",InChI,1D,N,Y
+2758732,100,""InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1"",InChI,1D,N,Y
+2758731,100,NSRJSISNDPOJOP-BBRMVZONSA-N,InChIKey,1D,N,Y
+2758754,744,""InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1"",InChI,1D,N,Y
+2758753,744,DYHBGVHTKOPQDM-SGPTVBMASA-N,InChIKey,1D,N,Y
+2758752,744,[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])[C@@]1(C)CO,SMILES,1D,N,Y
+2758756,799,""InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1"",InChI,1D,N,Y
+2758757,799,[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H],SMILES,1D,N,Y
+2758755,799,XRCFMDPVHKVRDJ-BGJMDTOESA-N,InChIKey,1D,N,Y
+2758760,943,Clc1cccc(Cl)c1C#N,SMILES,1D,N,Y
+2758758,943,YOYAIZYFCNQIRF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758759,943,InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,InChI,1D,N,Y
+2758761,1019,BGUPNWPPECTFDP-HZAMXZRMSA-N,InChIKey,1D,N,Y
+2758762,1019,""InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1"",InChI,1D,N,Y
+2758763,1019,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCP(O)(O)=O,SMILES,1D,N,Y
+2758765,1148,""InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2758764,1148,AFENDNXGAFYKQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758766,1148,CCC(O)C(O)=O,SMILES,1D,N,Y
+2758768,1178,""InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1"",InChI,1D,N,Y
+2758767,1178,C(C(=O)[O-])[C@](C(=O)[O-])(O)C(C)C,SMILES,1D,N,Y
+2758769,1178,BITYXLXUCSKTJS-ZETCQYMHSA-L,InChIKey,1D,N,Y
+2758770,1217,UTBVIMLZIRIFFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758772,1217,""InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3"",InChI,1D,N,Y
+2758733,100,[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21,SMILES,1D,N,Y
+2758736,232,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1"",InChI,1D,N,Y
+2758771,1217,CSc1nc2ccccc2s1,SMILES,1D,N,Y
+2758775,1224,""InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2"",InChI,1D,N,Y
+2758773,1224,[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1,SMILES,1D,N,Y
+2758774,1224,XFOHWECQTFIEIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758776,1467,CC(C)[C@H](C(O)=O)C(=O)C(O)=O,SMILES,1D,N,Y
+2758777,1467,HIIZAGQWABAMRR-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2758778,1467,""InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1"",InChI,1D,N,Y
+2758779,1543,CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1,SMILES,1D,N,Y
+2758780,1543,""InChI=1S/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3"",InChI,1D,N,Y
+2758781,1543,CQIGOIONTHSZEA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758783,1712,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O,SMILES,1D,N,Y
+2758782,1712,""InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1"",InChI,1D,N,Y
+2758784,1712,AURFZBICLPNKBZ-YZRLXODZSA-N,InChIKey,1D,N,Y
+2758786,1784,""InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2"",InChI,1D,N,Y
+2758066,58976,[O-]S(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1,SMILES,1D,N,Y
+2758068,58984,ZMERMCRYYFRELX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758069,58984,""InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)"",InChI,1D,N,Y
+2758070,58984,OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12,SMILES,1D,N,Y
+2758072,58992,COc1c(C)ccc(CCCCC(O)=O)c1OC,SMILES,1D,N,Y
+2758071,58992,""InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)"",InChI,1D,N,Y
+2758073,58992,LLBWHJKXNZPCGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758075,58995,""InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10?"",InChI,1D,N,Y
+2758076,58995,AHMVMWDNUHCKQY-OEQIPAJASA-N,InChIKey,1D,N,Y
+2758074,58995,[H]C(OCC)=C1N=C(OC1=O)\C=C\c1ccccc1,SMILES,1D,N,Y
+2758078,58996,DMLAVOWQYNRWNQ-BUHFOSPRSA-N,InChIKey,1D,N,Y
+2758079,58996,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+,InChI,1D,N,Y
+2758077,58996,c1ccc(cc1)\N=N\c1ccccc1,SMILES,1D,N,Y
+2758080,58997,c1ccc(cc1)\N=N/c1ccccc1,SMILES,1D,N,Y
+2758081,58997,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-,InChI,1D,N,Y
+2758082,58997,DMLAVOWQYNRWNQ-YPKPFQOOSA-N,InChIKey,1D,N,Y
+2758085,59004,[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H],SMILES,1D,N,Y
+2758083,59004,MDQGTDMBVJCTBN-JCGDXUMPSA-N,InChIKey,1D,N,Y
+2758084,59004,""InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1"",InChI,1D,N,Y
+2758087,59005,[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H],SMILES,1D,N,Y
+2758088,59005,MDQGTDMBVJCTBN-JCGDXUMPSA-M,InChIKey,1D,N,Y
+2758086,59005,""InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/p-1/t4-,5+,7-/m1/s1"",InChI,1D,N,Y
+2758089,59006,PZMXDLWWQHYXGY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758090,59006,CCCc1nn(C)c(C(N)=O)c1N,SMILES,1D,N,Y
+2758091,59006,""InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)"",InChI,1D,N,Y
+2758093,59015,""InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1"",InChI,1D,N,Y
+2758244,59503,""InChI=1S/C20H35NO14/c1-5-10(24)16(14(28)18(30)31-5)35-20-15(29)17(11(25)6(2)32-20)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1"",InChI,1D,N,Y
+2758243,59503,C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O,SMILES,1D,N,Y
+2758248,59505,[H]C(OP([O-])([O-])=O)=C(O)C(=O)CCSC,SMILES,1D,N,Y
+2758246,59505,""InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2"",InChI,1D,N,Y
+2758247,59505,YIEMFVNCENFBSD-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2758249,59511,""InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1"",InChI,1D,N,Y
+2758251,59511,[Na+].CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2758250,59511,QXPBTTUOVWMPJN-QBNHLFMHSA-M,InChIKey,1D,N,Y
+2758254,59529,DVLPLZZIPHZCHO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758561,60909,CC[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2758562,60909,""InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1"",InChI,1D,N,Y
+2758560,60909,VUGZQVCBBBEZQE-UQCJFRAESA-I,InChIKey,1D,N,Y
+2758564,60912,[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O,SMILES,1D,N,Y
+2758563,60912,""InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1"",InChI,1D,N,Y
+2758565,60912,LHHKJQFIKHAUIA-MPPDQPJWSA-N,InChIKey,1D,N,Y
+2758568,60918,""InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m0/s1"",InChI,1D,N,Y
+2758567,60918,VWPOSFSPZNDTMJ-AEGPPILISA-N,InChIKey,1D,N,Y
+2758566,60918,CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12,SMILES,1D,N,Y
+2758569,60925,""InChI=1S/C52H102O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46(53)45(42-40-38-36-34-32-16-14-12-10-8-6-4-2)51(57)59-44-47-48(54)49(55)50(56)52(58)60-47/h45-50,52-56,58H,3-44H2,1-2H3/t45?,46?,47-,48-,49+,50-,52?/m1/s1"",InChI,1D,N,Y
+2758570,60925,PZSVACHAYJGFOD-GKVQJMFESA-N,InChIKey,1D,N,Y
+2758571,60925,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2758572,60932,BBRISSLDTUHWKG-PVMHLSDZSA-K,InChIKey,1D,N,Y
+2758574,60932,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C,SMILES,1D,N,Y
+2758573,60932,""InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2758576,60944,HMQPEDMEOBLSQB-ZUQMCDMZSA-N,InChIKey,1D,N,Y
+2758575,60944,CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2758577,60944,""InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14-/m1/s1"",InChI,1D,N,Y
+2758580,60945,""InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16-/m1/s1"",InChI,1D,N,Y
+2758578,60945,CDOJPCSDOXYJJF-BHKGJTDZSA-N,InChIKey,1D,N,Y
+2758579,60945,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES,1D,N,Y
+2758583,60955,""InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1"",InChI,1D,N,Y
+2758582,60955,CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO,SMILES,1D,N,Y
+2758581,60955,JGUNZIWGNMQSBM-UINYOVNOSA-M,InChIKey,1D,N,Y
+2758584,60968,""InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1"",InChI,1D,N,Y
+2758586,60968,[H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O,SMILES,1D,N,Y
+2758585,60968,ZCRYDCBITZERMT-FUQNVFFISA-N,InChIKey,1D,N,Y
+2757725,57895,""InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2757726,57902,YRYCIFUZSUMAAY-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2757727,57902,C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1,SMILES,1D,N,Y
+2757728,57902,""InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1"",InChI,1D,N,Y
+2757729,57921,CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*],SMILES,1D,N,Y
+2757730,57923,[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O,SMILES,1D,N,Y
+2757731,57924,AHMIDUVKSGCHAU-LURJTMIESA-N,InChIKey,1D,N,Y
+2757733,57924,[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O,SMILES,1D,N,Y
+2757732,57924,""InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1"",InChI,1D,N,Y
+2757734,57937,N\C(=C/C=C/C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757735,57937,ZRHONLCTYUYMIQ-TZFCGSKZSA-L,InChIKey,1D,N,Y
+2757736,57937,""InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-"",InChI,1D,N,Y
+2757739,57955,O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O,SMILES,1D,N,Y
+2757738,57955,""InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1"",InChI,1D,N,Y
+2757737,57955,IJOJIVNDFQSGAB-SQOUGZDYSA-L,InChIKey,1D,N,Y
+2757740,57956,[NH3+]C(CC([O-])=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2757741,57956,JYPHNHPXFNEZBR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757742,57956,""InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)"",InChI,1D,N,Y
+2757745,57959,Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2757744,57959,YGPSJZOEDVAXAB-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2757743,57959,""InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1"",InChI,1D,N,Y
+2757747,57980,[NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1,SMILES,1D,N,Y
+2757746,57980,""InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2757748,57980,CWNDERHTHMWBSI-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2757750,57999,[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O,SMILES,1D,N,Y
+2757751,57999,LPUFGTSGSICQBX-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2757749,57999,""InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3"",InChI,1D,N,Y
+2757754,58002,OC[C@H](O)C(=O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2757752,58002,""InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1"",InChI,1D,N,Y
+2757753,58002,TZCZUVPSFJZERP-VKHMYHEASA-L,InChIKey,1D,N,Y
+2757756,58006,""InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1"",InChI,1D,N,Y
+2757757,58006,ZWPWSXGBDMGKKS-ZDUSSCGKSA-O,InChIKey,1D,N,Y
+2757755,58006,[H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12,SMILES,1D,N,Y
+2757758,58008,OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O,SMILES,1D,N,Y
+2758092,59015,COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1,SMILES,1D,N,Y
+2758094,59015,ADSYMQORONDIDD-ZJHVPRRPSA-N,InChIKey,1D,N,Y
+2758095,59059,CN=C=O,SMILES,1D,N,Y
+2758097,59059,HAMGRBXTJNITHG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758096,59059,InChI=1S/C2H3NO/c1-3-2-4/h1H3,InChI,1D,N,Y
+2758099,59060,""InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3"",InChI,1D,N,Y
+2758100,59060,COc1cc(CC=C)cc(C)c1O,SMILES,1D,N,Y
+2758098,59060,HROZLGRKFUCIJJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758102,59064,XDJYMJULXQKGMM-RVYUQJQSSA-N,InChIKey,1D,N,Y
+2758103,59064,CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,SMILES,1D,N,Y
+2758101,59064,""InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1"",InChI,1D,N,Y
+2758252,59529,[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O,SMILES,1D,N,Y
+2758253,59529,""InChI=1S/C28H30N2O12S4/c1-20(4-2-6-23-16-21-18-25(45(37,38)39)8-10-27(21)29(23)12-14-43(31,32)33)5-3-7-24-17-22-19-26(46(40,41)42)9-11-28(22)30(24)13-15-44(34,35)36/h2-11,18-19H,12-17H2,1H3,(H3-,31,32,33,34,35,36,37,38,39,40,41,42)"",InChI,1D,N,Y
+2758255,59563,GUBGYTABKSRVRQ-GAQSDDIXSA-N,InChIKey,1D,N,Y
+2758256,59563,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10-,11?,12+/m1/s1"",InChI,1D,N,Y
+2758257,59563,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2758260,59565,[C@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C,SMILES,1D,N,Y
+2758258,59565,KBXXIYHMPQZHCH-VIFPVBQESA-N,InChIKey,1D,N,Y
+2758259,59565,""InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1"",InChI,1D,N,Y
+2758263,59580,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2757759,58008,""InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1"",InChI,1D,N,Y
+2757760,58008,XONDRGRALZTVKD-ZMIZWQJLSA-M,InChIKey,1D,N,Y
+2757763,58009,""InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1"",InChI,1D,N,Y
+2757761,58009,[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757762,58009,HKBNQXMLSMKLJV-BQBZGAKWSA-M,InChIKey,1D,N,Y
+2757764,58014,O[C@H](CO[*])COP([O-])([O-])=O,SMILES,1D,N,Y
+2757767,58021,""InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1"",InChI,1D,N,Y
+2757766,58021,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=2C=CC=CC2,SMILES,1D,N,Y
+2757765,58021,QQGLQYQXUKHWPX-RFEZBLSLSA-M,InChIKey,1D,N,Y
+2757768,58026,VYGYXAIGQZWAQC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757769,58026,""InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1"",InChI,1D,N,Y
+2757770,58026,Oc1cccc2C(=O)C=C([O-])C(=O)c12,SMILES,1D,N,Y
+2757773,58033,[O-]C(=O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2757771,58033,""InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3"",InChI,1D,N,Y
+2758105,59072,""InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4,6-7,12H,1,5H2,2-3H3"",InChI,1D,N,Y
+2758104,59072,YRLAAFZPUZEKGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758106,59072,COc1cc(CC=C)c(C)cc1O,SMILES,1D,N,Y
+2758107,59097,AUHHYELHRWCWEZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758108,59097,Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl,SMILES,1D,N,Y
+2758109,59097,InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11,InChI,1D,N,Y
+2758110,59100,HOVIWFSVMUOTIZ-BQYQJAHWSA-N,InChIKey,1D,N,Y
+2758111,59100,""InChI=1S/C13H18O2/c1-13(2,3)8-7-10-5-6-11(14)12(9-10)15-4/h5-9,14H,1-4H3/b8-7+"",InChI,1D,N,Y
+2758112,59100,COc1cc(ccc1O)\C=C\C(C)(C)C,SMILES,1D,N,Y
+2758113,59115,[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12,SMILES,1D,N,Y
+2758114,59115,WFPIAZLQTJBIFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758115,59115,""InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2"",InChI,1D,N,Y
+2758118,59127,[O-]C(=O)c1ccccc1S,SMILES,1D,N,Y
+2758116,59127,NBOMNTLFRHMDEZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2758262,59580,PEOXGOPDODNWAZ-KZBIEJSGSA-N,InChIKey,1D,N,Y
+2758265,59600,VTCPBFLNTJDSQN-QHJNOUJISA-N,InChIKey,1D,N,Y
+2758266,59600,""InChI=1S/C36H62N2O36P2/c37-17-23(50)20(47)15(66-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(67-29)8-65-34(31(52)53)2-13(21(48)26(70-34)11(44)5-40)69-36(33(56)57)3-14(22(49)27(72-36)12(45)6-41)68-35(32(54)55)1-9(42)19(46)25(71-35)10(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1"",InChI,1D,N,Y
+2758264,59600,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2758268,59624,CC1CC[C@H](CC1(C)OO)C(C)=C,SMILES,1D,N,Y
+2758269,59624,PAWAQGFGYJWLSH-HSOILSAZSA-N,InChIKey,1D,N,Y
+2758267,59624,""InChI=1S/C11H20O2/c1-8(2)10-6-5-9(3)11(4,7-10)13-12/h9-10,12H,1,5-7H2,2-4H3/t9?,10-,11?/m1/s1"",InChI,1D,N,Y
+2758271,59627,""InChI=1S/C10H20O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h8-9,11H,4-7H2,1-3H3"",InChI,1D,N,Y
+2758272,59627,SGYLMBSLEMLUSN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758270,59627,CC(C)C1CCC(C)(CC1)OO,SMILES,1D,N,Y
+2758275,59630,CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2758274,59630,""InChI=1S/C25H36N2O13S/c1-10(29)26-12(8-41-9-13(30)11-5-3-2-4-6-11)24(38)27-15-17(32)16(31)14(7-28)39-25(15)40-23-21(36)19(34)18(33)20(35)22(23)37/h2-6,12,14-23,25,28,31-37H,7-9H2,1H3,(H,26,29)(H,27,38)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1"",InChI,1D,N,Y
+2758273,59630,DCKKWVXFNSLGPY-QSMJRBHPSA-N,InChIKey,1D,N,Y
+2758276,59660,QCXBVGNDRYQVJO-GRSHGNNSSA-N,InChIKey,1D,N,Y
+2758277,59660,""InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-"",InChI,1D,N,Y
+2758278,59660,CC(C)c1ccc(cc1)\C=C1\C(C)=C(CC(O)=O)c2cc(F)ccc12,SMILES,1D,N,Y
+2758279,59662,C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCNCS(O)(=O)=O)=O)CCNCS(O)(=O)=O)=O)CC(C)C)=O)CC(C)C)=O)CCNCS(O)(=O)=O)=O)=O)CCNCS(O)(=O)=O)=O)[C@@H](C)O)=O)CCNCS(O)(=O)=O)=O)CCC[C@@H](C*)C,SMILES,1D,N,Y
+2758281,59667,CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O,SMILES,1D,N,Y
+2758261,59580,""InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-32(23(48)27(25)58-31-22(47)18(43)15(40)9(3-34)53-31)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1"",InChI,1D,N,Y
+2758589,60969,CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O,SMILES,1D,N,Y
+2758588,60969,DOSQIRIQFJYIPS-LJWNLINESA-N,InChIKey,1D,N,Y
+2758587,60969,""InChI=1S/C33H50N8O5S/c1-20(42)37-26(18-21-8-4-3-5-9-21)30(44)39-27(22-12-15-40(16-13-22)33(35)36)32(46)41-19-23-10-6-7-11-24(23)28(41)31(45)38-25(29(34)43)14-17-47-2/h6-7,10-11,21-22,25-28H,3-5,8-9,12-19H2,1-2H3,(H2,34,43)(H3,35,36)(H,37,42)(H,38,45)(H,39,44)/t25-,26-,27-,28-/m0/s1"",InChI,1D,N,Y
+2758592,60981,CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O,SMILES,1D,N,Y
+2758591,60981,""InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5?,6-,8?,9-,10?,11-,12?,13-,14?/m1/s1"",InChI,1D,N,Y
+2758590,60981,DRDCJEIZVLVWNC-MJIHKOFYSA-L,InChIKey,1D,N,Y
+2758593,60990,NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2758595,60990,LTKNDEMGPUWUJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758594,60990,""InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)"",InChI,1D,N,Y
+2758597,61024,NIVFTEMPSCMWDE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758596,61024,""InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)"",InChI,1D,N,Y
+2758598,61024,CCC(C(O)=O)C1(O)CCCCC1,SMILES,1D,N,Y
+2758600,61035,UYJPWNNYLJQYQA-XEOLHACWSA-N,InChIKey,1D,N,Y
+2758601,61035,CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2758599,61035,""InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1"",InChI,1D,N,Y
+2758603,61043,""InChI=1S/C19H36NO9P/c1-5-6-7-10-18(22)26-15-17(29-19(23)11-8-9-13-21)16-28-30(24,25)27-14-12-20(2,3)4/h13,17H,5-12,14-16H2,1-4H3/p+1/t17-/m1/s1"",InChI,1D,N,Y
+2758602,61043,[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2758604,61043,ASQYHCJCDUDTTH-QGZVFWFLSA-O,InChIKey,1D,N,Y
+2758605,61044,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2758606,61044,""InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1"",InChI,1D,N,Y
+2758607,61044,ZSSIKYJYLIRCAK-UHDFQWBXSA-N,InChIKey,1D,N,Y
+2758608,61054,CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2758609,61054,FNKSDORESPCROL-DRPJQWSUSA-L,InChIKey,1D,N,Y
+2758610,61054,""InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1"",InChI,1D,N,Y
+2758611,61062,WSFRFBSAMZAMTL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2757772,58033,ASCFNMCAHFUBCO-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2757775,58039,C[NH2+]CCCC[NH3+],SMILES,1D,N,Y
+2757776,58039,RMIVMBYMDISYFZ-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2757774,58039,""InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2"",InChI,1D,N,Y
+2757778,58053,GRSZFWQUAKGDAV-KQYNXXCUSA-L,InChIKey,1D,N,Y
+2757777,58053,O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2757779,58053,""InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2757781,58055,[H]C(=O)C(=O)CCC([O-])=O,SMILES,1D,N,Y
+2757780,58055,YHUFRVYVNKGICT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757782,58055,""InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2757785,58056,""InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2757783,58056,[O-]C(=O)CCC(=C)C([O-])=O,SMILES,1D,N,Y
+2757784,58056,CWNNYYIZGGDCHS-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757786,58062,Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O,SMILES,1D,N,Y
+2757788,58062,""InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+"",InChI,1D,N,Y
+2757787,58062,DOUMFZQKYFQNTF-ZZXKWVIFSA-M,InChIKey,1D,N,Y
+2757790,58072,C#[O+],SMILES,1D,N,Y
+2757789,58072,XPRMKTHGXOVKEH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758117,59127,""InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1"",InChI,1D,N,Y
+2758120,59147,WLMYUNFAKDPFPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758119,59147,""InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3"",InChI,1D,N,Y
+2758121,59147,COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O,SMILES,1D,N,Y
+2758122,59153,FCBPYFAIZAUFEI-DIOIDXFWSA-N,InChIKey,1D,N,Y
+2758124,59153,""InChI=1S/C11H18O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h9-10H,1,4-7H2,2-3H3/t9-,10-,11?/m1/s1"",InChI,1D,N,Y
+2758123,59153,C[C@@H]1CC[C@H](CC11CO1)C(C)=C,SMILES,1D,N,Y
+2758127,59157,WHNGPXQYYRWQAS-UWVGGRQHSA-N,InChIKey,1D,N,Y
+2758125,59157,""InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10-/m0/s1"",InChI,1D,N,Y
+2758126,59157,C[C@@H]1CC[C@H](C=C1)C(C)C,SMILES,1D,N,Y
+2758128,59179,""InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m0/s1"",InChI,1D,N,Y
+2758130,59179,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C,SMILES,1D,N,Y
+2758280,59667,""InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1"",InChI,1D,N,Y
+2758282,59667,DFSJNVZGJOIDRT-BJISPZADSA-I,InChIKey,1D,N,Y
+2758283,59675,""InChI=1S/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1"",InChI,1D,N,Y
+2758284,59675,[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O,SMILES,1D,N,Y
+2758285,59675,ARWLUFSLVSQRNF-WQZLNJOZSA-N,InChIKey,1D,N,Y
+2758286,59690,""InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m0./s1"",InChI,1D,N,Y
+2758288,59690,RHKZVMUBMXGOLL-RSAXXLAASA-N,InChIKey,1D,N,Y
+2758287,59690,Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1,SMILES,1D,N,Y
+2758291,59691,""InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m1./s1"",InChI,1D,N,Y
+2758290,59691,RHKZVMUBMXGOLL-XFULWGLBSA-N,InChIKey,1D,N,Y
+2758289,59691,Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1,SMILES,1D,N,Y
+2758292,59712,PWEBUXCTKOWPCW-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2758293,59712,[O-]c1c([O-])c(=O)c1=O,SMILES,1D,N,Y
+2758294,59712,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-2,InChI,1D,N,Y
+2758297,59715,[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O,SMILES,1D,N,Y
+2758296,59715,InChI=1S/C4H2O4.2Na/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2,InChI,1D,N,Y
+2758295,59715,UNUVOQUVNRHMOA-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2758299,59729,[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2758298,59729,""InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H"",InChI,1D,N,Y
+2758300,59729,ZXKXJHAOUFHNAS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758303,59787,""InChI=1S/C3H4S/c1-2-3-4/h2-3H,1H2"",InChI,1D,N,Y
+2758301,59787,GPRPXLGCWOJFQZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758302,59787,[H]C(=C)C([H])=S,SMILES,1D,N,Y
+2758306,59805,JRWZLRBJNMZMFE-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2758304,59805,C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,SMILES,1D,N,Y
+2758305,59805,""InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1"",InChI,1D,N,Y
+2758309,59806,C[NH+]1CCC[C@H]1c1cccnc1,SMILES,1D,N,Y
+2758308,59806,SNICXCGAKADSCV-JTQLQIEISA-O,InChIKey,1D,N,Y
+2758307,59806,""InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1"",InChI,1D,N,Y
+2758310,59820,GBLRQXKSCRCLBZ-YVQAASCFSA-N,InChIKey,1D,N,Y
+2758613,61062,""InChI=1S/C8H17N3O3/c9-6(8(13)14)3-1-2-4-11-5-7(10)12/h6,11H,1-5,9H2,(H2,10,12)(H,13,14)"",InChI,1D,N,Y
+2758612,61062,NC(CCCCNCC(N)=O)C(O)=O,SMILES,1D,N,Y
+2758615,61067,CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1,SMILES,1D,N,Y
+2758616,61067,""InChI=1S/C24H28N4O7/c1-16-19(27-28-25)20(35-22(29)18-11-7-4-8-12-18)21(31-2)23(34-16)32-14-13-26-24(30)33-15-17-9-5-3-6-10-17/h3-12,16,19-21,23H,13-15H2,1-2H3,(H,26,30)/t16-,19-,20+,21-,23+/m1/s1"",InChI,1D,N,Y
+2758614,61067,SDCWYEULSLFJBK-CKSGFJDPSA-N,InChIKey,1D,N,Y
+2758619,103210,O=C1OC(=O)C2CCCCC12,SMILES,1D,N,Y
+2758617,103210,""InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2"",InChI,1D,N,Y
+2758618,103210,MUTGBJKUEZFXGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758621,104872,COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1,SMILES,1D,N,Y
+2758622,104872,""InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)"",InChI,1D,N,Y
+2758620,104872,HJORMJIFDVBMOB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758623,119486,""InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1"",InChI,1D,N,Y
+2758625,119486,FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1,SMILES,1D,N,Y
+2758624,119486,XPOQHMRABVBWPR-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2758627,123115,""InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)"",InChI,1D,N,Y
+2758628,123115,LDBTVAXGKYIFHO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758626,123115,COc1ccc(Cc2cnc(N)nc2N)cc1OC,SMILES,1D,N,Y
+2758630,124991,""InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1"",InChI,1D,N,Y
+2758629,124991,XIURVHNZVLADCM-IUODEOHRSA-N,InChIKey,1D,N,Y
+2758631,124991,[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H],SMILES,1D,N,Y
+2758634,125204,""InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)"",InChI,1D,N,Y
+2757791,58072,InChI=1S/CHO/c1-2/h1H/q+1,InChI,1D,N,Y
+2757794,58079,JSHMCUNOMIZJDJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2757792,58079,CCCC(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2757793,58079,""InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2"",InChI,1D,N,Y
+2757795,58081,Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2757797,58081,""InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1"",InChI,1D,N,Y
+2757796,58081,WNUWWHMCMPDGLG-PCKFEYPISA-K,InChIKey,1D,N,Y
+2757798,58088,[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O,SMILES,1D,N,Y
+2757800,58091,MTAVTRZTGFLKSC-ONGZBVEHSA-O,InChIKey,1D,N,Y
+2757801,58091,""InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1"",InChI,1D,N,Y
+2757799,58091,[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12,SMILES,1D,N,Y
+2757802,58104,[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP(OP(=O)([O-])O)(=O)[O-])(=O)[O-],SMILES,1D,N,Y
+2757805,58105,""InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1"",InChI,1D,N,Y
+2757804,58105,FKIGOUKDKBOZID-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2757803,58105,[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2757806,58111,[NH3+][C@@H](CCCNC([*])=O)C([O-])=O,SMILES,1D,N,Y
+2757809,58116,[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C,SMILES,1D,N,Y
+2757808,58116,""InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1"",InChI,1D,N,Y
+2757807,58116,SWBKYDXMQNCIAW-ZQPYBXQSSA-K,InChIKey,1D,N,Y
+2757812,58136,""InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2757810,58136,[H]C(=O)CCC(=O)C([O-])=O,SMILES,1D,N,Y
+2757811,58136,VHKNBDIQDAXGBL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2757814,58142,""InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+"",InChI,1D,N,Y
+2757813,58142,QWLUKZXOQAQUFQ-DXLKSGPOSA-K,InChIKey,1D,N,Y
+2757815,58142,O\C(=C\C(=C/C([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2757816,58144,BHLYRWXGMIUIHG-OAHLLOKOSA-O,InChIKey,1D,N,Y
+2757818,58144,""InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1"",InChI,1D,N,Y
+2757817,58144,COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O,SMILES,1D,N,Y
+2757819,58146,OKZYCXHTTZZYSK-ZCFIWIBFSA-K,InChIKey,1D,N,Y
+2757820,58146,""InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1"",InChI,1D,N,Y
+2757821,58146,C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2757823,58163,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758311,59820,""InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m1/s1"",InChI,1D,N,Y
+2758312,59820,COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC,SMILES,1D,N,Y
+2758314,59821,""InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m1../s1"",InChI,1D,N,Y
+2758315,59821,[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC,SMILES,1D,N,Y
+2758313,59821,APADFLLAXHIMFU-QLLVEZNJSA-L,InChIKey,1D,N,Y
+2758318,59825,YWWJKULNWGRYAS-XKKDATLGSA-L,InChIKey,1D,N,Y
+2758317,59825,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO,SMILES,1D,N,Y
+2758316,59825,""InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1"",InChI,1D,N,Y
+2758319,59837,""InChI=1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H"",InChI,1D,N,Y
+2758321,59837,MBGXILHMHYLZJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758320,59837,[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2758322,59838,[H]C(=O)C(=O)N([*])[*],SMILES,1D,N,Y
+2758324,59880,Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C,SMILES,1D,N,Y
+2758323,59880,""InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H"",InChI,1D,N,Y
+2758325,59880,OJIIZIWOLTYOBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758327,59885,CAEFEWVYEZABLA-UUOKFMHZSA-K,InChIKey,1D,N,Y
+2758326,59885,O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O,SMILES,1D,N,Y
+2758328,59885,""InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2758331,59893,C(/C=C\N)(=O)O,SMILES,1D,N,Y
+2758330,59893,YTLYLLTVENPWFT-UPHRSURJSA-N,InChIKey,1D,N,Y
+2758329,59893,""InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-"",InChI,1D,N,Y
+2758332,59906,CSZRNWHGZPKNKY-REOHCLBHSA-K,InChIKey,1D,N,Y
+2758334,59906,""InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1"",InChI,1D,N,Y
+2758333,59906,C[C@H](OP([O-])([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2758337,59908,QIQNNBXHAYSQRY-UYXSQOIJSA-O,InChIKey,1D,N,Y
+2758335,59908,""InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1"",InChI,1D,N,Y
+2758336,59908,[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)[NH+]2C,SMILES,1D,N,Y
+2758339,59911,HSKSAKBZUITULZ-UPHRSURJSA-M,InChIKey,1D,N,Y
+2758340,59911,[O-]C(=O)\C=C/C(=O)NC=O,SMILES,1D,N,Y
+2758338,59911,""InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-1/b2-1-"",InChI,1D,N,Y
+2758341,59922,""InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1"",InChI,1D,N,Y
+2758342,59922,BXVPZDGOKHWNAM-UEVOBBHASA-N,InChIKey,1D,N,Y
+2758343,59922,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO,SMILES,1D,N,Y
+2758346,59928,BXVPZDGOKHWNAM-CGKOVJDHSA-N,InChIKey,1D,N,Y
+2760197,18664,""InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1"",InChI,1D,N,Y
+2760205,18822,OJISWRZIEWCUBN-XBQSVVNOSA-N,InChIKey,1D,N,Y
+2760204,18822,""InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-"",InChI,1D,N,Y
+2760203,18822,CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO,SMILES,1D,N,Y
+2760207,19287,YWXSOBSAHZIXED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760208,19287,CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1,SMILES,1D,N,Y
+2760206,19287,""InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)"",InChI,1D,N,Y
+2760211,19297,ADCWUQBAGPEBME-UPHRSURJSA-N,InChIKey,1D,N,Y
+2760210,19297,""InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-"",InChI,1D,N,Y
+2760209,19297,OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O,SMILES,1D,N,Y
+2760212,19332,""InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3"",InChI,1D,N,Y
+2760213,19332,YYDRNPOEMZZTPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760214,19332,Cc1c(N)cc(N)cc1N,SMILES,1D,N,Y
+2760216,19504,[O-]C(=O)\C=C/C=C(/Cl)C([O-])=O,SMILES,1D,N,Y
+2760215,19504,OZNNVVBQWHRHHH-HSFFGMMNSA-L,InChIKey,1D,N,Y
+2760217,19504,""InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+"",InChI,1D,N,Y
+2760219,19515,CC(C)=CCC\C(C)=C\CC\C(C)=C/COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2760220,19515,VWFJDQUYCIWHTN-PVMFERMNSA-N,InChIKey,1D,N,Y
+2760218,19515,""InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-"",InChI,1D,N,Y
+2760221,19543,""InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1"",InChI,1D,N,Y
+2760223,19543,OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O,SMILES,1D,N,Y
+2760222,19543,VBUYCZFBVCCYFD-NUNKFHFFSA-N,InChIKey,1D,N,Y
+2760229,19784,CC(C)=CCC\C(C)=C/CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2760228,19784,VWFJDQUYCIWHTN-GNESMGCMSA-N,InChIKey,1D,N,Y
+2760227,19784,""InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11+"",InChI,1D,N,Y
+2760231,19799,""InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1"",InChI,1D,N,Y
+2760232,19799,VQMWDPXOYFYYKP-YPVLXUMRSA-N,InChIKey,1D,N,Y
+2760230,19799,[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O,SMILES,1D,N,Y
+2760233,19814,HHQGPNBMKUXKRM-JUJQDXCZSA-N,InChIKey,1D,N,Y
+2760234,19814,""InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1"",InChI,1D,N,Y
+2760235,19814,[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C,SMILES,1D,N,Y
+2760238,20067,WHBMMWSBFZVSSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760237,20067,""InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2760236,20067,CC(O)CC(O)=O,SMILES,1D,N,Y
+2760239,20506,MSTNYGQPCMXVAQ-KIYNQFGBSA-N,InChIKey,1D,N,Y
+2760240,20506,""InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1"",InChI,1D,N,Y
+2760241,20506,Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2760243,20662,""InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1"",InChI,1D,N,Y
+2760242,20662,[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C,SMILES,1D,N,Y
+2760244,20662,WAAWMJYYKITCGF-WNWGVQQNSA-N,InChIKey,1D,N,Y
+2760247,20714,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2760246,20714,ZHZKWZJLUNXOSN-YUZBOUAZSA-N,InChIKey,1D,N,Y
+2760245,20714,""InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1"",InChI,1D,N,Y
+2760248,20745,O\C(C([O-])=O)=C(Cl)\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2760249,20745,""InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5-,12-9-"",InChI,1D,N,Y
+2760250,20745,UTGDEXKGRFRGPM-ZGCJARKRSA-M,InChIKey,1D,N,Y
+2760253,20760,""InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1"",InChI,1D,N,Y
+2760252,20760,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C,SMILES,1D,N,Y
+2760251,20760,CVXIEYXJQSRIAC-KLUYZAHOSA-N,InChIKey,1D,N,Y
+2760255,20805,AVFORCKFTWHFAR-ZSIFGTMLSA-N,InChIKey,1D,N,Y
+2760256,20805,CC(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C(O)=O,SMILES,1D,N,Y
+2759073,7003,USAHOPJHPJHUNS-IFCNUISUSA-N,InChIKey,1D,N,Y
+2759076,7101,NC(CCCN\C(N)=N/O)C(O)=O,SMILES,1D,N,Y
+2759075,7101,FQWRAVYMZULPNK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759074,7101,""InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)"",InChI,1D,N,Y
+2759077,7125,FZLJPEPAYPUMMR-RTRLPJTCSA-N,InChIKey,1D,N,Y
+2759079,7125,""InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1"",InChI,1D,N,Y
+2759078,7125,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O,SMILES,1D,N,Y
+2759080,7447,GPXLMGHLHQJAGZ-JTDSTZFVSA-N,InChIKey,1D,N,Y
+2759081,7447,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O,SMILES,1D,N,Y
+2759082,7447,""InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1"",InChI,1D,N,Y
+2759084,7492,CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759085,7492,""InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)"",InChI,1D,N,Y
+2759083,7492,RQTOOFIXOKYGAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759088,7563,""InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)"",InChI,1D,N,Y
+2759087,7563,ZBSGKPYXQINNGF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759086,7563,OC(=O)CNC(=O)c1cccnc1,SMILES,1D,N,Y
+2759090,7596,ASPOIVQEUUCDQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759091,7596,O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2759089,7596,InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1,InChI,1D,N,Y
+2759072,7003,""InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1"",InChI,1D,N,Y
+2759094,7612,ZPVRGRJHOPAZOE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759093,7612,CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC,SMILES,1D,N,Y
+2759092,7612,""InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3"",InChI,1D,N,Y
+2759095,7640,PHVGLTMQBUFIQQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759097,7640,CNCCC=C1c2ccccc2CCc2ccccc12,SMILES,1D,N,Y
+2759096,7640,""InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3"",InChI,1D,N,Y
+2759100,7719,C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1,SMILES,1D,N,Y
+2759099,7719,""InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1"",InChI,1D,N,Y
+2759098,7719,RWQKHEORZBHNRI-BMIGLBTASA-N,InChIKey,1D,N,Y
+2759102,7775,COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O,SMILES,1D,N,Y
+2759101,7775,MGJLSBDCWOSMHL-MIUGBVLSSA-N,InChIKey,1D,N,Y
+2759103,7775,""InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1"",InChI,1D,N,Y
+2759108,7810,ZVIYWUUZWWBNMB-VICXVTCVSA-M,InChIKey,1D,N,Y
+2759107,7810,[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2759109,7810,""InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1"",InChI,1D,N,Y
+2759112,7815,UFSCUAXLTRFIDC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759111,7815,OC(=O)CC(C(O)=O)C(=O)C(O)=O,SMILES,1D,N,Y
+2759110,7815,""InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2759114,7857,SWIJYDAEGSIQPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759113,7857,""InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H"",InChI,1D,N,Y
+2759115,7857,[H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1,SMILES,1D,N,Y
+2759116,7936,[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1,SMILES,1D,N,Y
+2759117,7936,""InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1"",InChI,1D,N,Y
+2759118,7936,AHOUBRCZNHFOSL-YOEHRIQHSA-N,InChIKey,1D,N,Y
+2759119,8066,""InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H"",InChI,1D,N,Y
+2759121,8066,O=C1C(C(=O)c2ccccc12)c1ccccc1,SMILES,1D,N,Y
+2759120,8066,NFBAXHOPROOJAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759123,8070,[Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1,SMILES,1D,N,Y
+2759124,8070,""InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1"",InChI,1D,N,Y
+2759122,8070,WRLGYAWRGXKSKG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759126,8214,CC(C)NCC(O)COc1cccc2[nH]ccc12,SMILES,1D,N,Y
+2759125,8214,""InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3"",InChI,1D,N,Y
+2759127,8214,JZQKKSLKJUAGIC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759128,8233,""InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1"",InChI,1D,N,Y
+2759130,8233,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2759442,15822,""InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1"",InChI,1D,N,Y
+2759446,15843,CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2759445,15843,YZXBAPSDXZZRGB-DOFZRALJSA-N,InChIKey,1D,N,Y
+2759541,16160,GNISQJGXJIDKDJ-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2759545,16164,""InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H"",InChI,1D,N,Y
+2759543,16164,Oc1cccc(O)c1O,SMILES,1D,N,Y
+2759544,16164,WQGWDDDVZFFDIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759546,16166,""InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-"",InChI,1D,N,Y
+2759547,16166,OC(=O)CC(C(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759548,16166,KYSQDMNDMYECNZ-RQOWECAXSA-N,InChIKey,1D,N,Y
+2759551,16169,Oc1ccc(O)c(CC([O-])=O)c1,SMILES,1D,N,Y
+2759550,16169,IGMNYECMUMZDDF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759549,16169,""InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1"",InChI,1D,N,Y
+2759554,16189,QAOWNCQODCNURD-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2759553,16189,[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2759552,16189,""InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2"",InChI,1D,N,Y
+2759555,16193,Oc1cccc(c1)C([O-])=O,SMILES,1D,N,Y
+2759556,16193,IJFXRHURBJZNAO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759557,16193,""InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1"",InChI,1D,N,Y
+2759561,16240,[H]OO[H],SMILES,1D,N,Y
+2759560,16240,InChI=1S/H2O2/c1-2/h1-2H,InChI,1D,N,Y
+2759562,16240,MHAJPDPJQMAIIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759564,16243,""InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H"",InChI,1D,N,Y
+2759565,16243,OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1,SMILES,1D,N,Y
+2759563,16243,REFJWTPEDVJJIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759567,16252,""InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3"",InChI,1D,N,Y
+2759566,16252,AIFNAMVERSBWPS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759568,16252,COc1cc(O)c2C(=O)OC(C)Cc2c1,SMILES,1D,N,Y
+2759570,16253,CC(=O)N\C=C(\CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2759571,16253,""InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-"",InChI,1D,N,Y
+2759569,16253,CPBSBMPDIRRVGP-HYXAFXHYSA-N,InChIKey,1D,N,Y
+2759572,16255,N[C@H](CO)Cc1c[nH]cn1,SMILES,1D,N,Y
+2759573,16255,""InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2760254,20805,""InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1"",InChI,1D,N,Y
+2760257,20830,""InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2760258,20830,OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760259,20830,XZKDYWXQSYKUST-OUUBHVDSSA-N,InChIKey,1D,N,Y
+2760262,20832,""InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/p-1"",InChI,1D,N,Y
+2760261,20832,[O-]S(=O)(=O)Oc1cc2ccccc2c2ccccc12,SMILES,1D,N,Y
+2760260,20832,YOZPSKKPTONSSV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760263,20912,QXKAIJAYHKCRRA-JJYYJPOSSA-N,InChIKey,1D,N,Y
+2760265,20912,""InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1"",InChI,1D,N,Y
+2760264,20912,OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2760267,21248,N[C@@H](CC(O)=O)C(N)=O,SMILES,1D,N,Y
+2760268,21248,""InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1"",InChI,1D,N,Y
+2760266,21248,PMLJIHNCYNOQEQ-REOHCLBHSA-N,InChIKey,1D,N,Y
+2760270,21336,OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2760271,21336,""InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1"",InChI,1D,N,Y
+2760269,21336,RGHNJXZEOKUKBD-SKNVOMKLSA-N,InChIKey,1D,N,Y
+2760272,21338,""InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1"",InChI,1D,N,Y
+2760274,21338,IAJILQKETJEXLJ-SKNVOMKLSA-M,InChIKey,1D,N,Y
+2760273,21338,O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2760275,21374,VLJNHYLEOZPXFW-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2760277,21374,NC(=O)[C@@H]1CCCN1,SMILES,1D,N,Y
+2760276,21374,""InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1"",InChI,1D,N,Y
+2760280,21549,C(C([O-])=O)C[C@@H](C([O-])=O)[NH2+]C(=O)C,SMILES,1D,N,Y
+2760278,21549,RFMMMVDNIPUKGG-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2760279,21549,""InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2760283,21694,OC(=O)CCNC(O)=O,SMILES,1D,N,Y
+2760282,21694,NSMPFGWDOGVQDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760281,21694,""InChI=1S/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2760286,22899,""InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3"",InChI,1D,N,Y
+2760284,22899,JCMPRFCVZKOFIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760285,22899,COC(=O)C1=CC(=O)C=C(OC)C11Oc2cc(C)cc(O)c2C1=O,SMILES,1D,N,Y
+2760288,22958,""InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)"",InChI,1D,N,Y
+2760289,22958,VZCYOOQTPOCHFL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760287,22958,[H]C(=C([H])C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760290,23057,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C,SMILES,1D,N,Y
+2760291,23057,""InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1"",InChI,1D,N,Y
+2760292,23057,JSVPGVHCEQDJCZ-VGEHDTSWSA-N,InChIKey,1D,N,Y
+2760295,23123,""InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1"",InChI,1D,N,Y
+2760294,23123,FOCAUTSVDIKZOP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760298,23311,CDAISMWEOUEBRE-JMVOWJSSSA-N,InChIKey,1D,N,Y
+2760296,23311,O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760297,23311,""InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+"",InChI,1D,N,Y
+2760300,23359,COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC,SMILES,1D,N,Y
+2760299,23359,""InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)"",InChI,1D,N,Y
+2760301,23359,IAKHMKGGTNLKSZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760304,23736,[H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO,SMILES,1D,N,Y
+2760303,23736,YCLWEYIBFOLMEM-AGIMVQGUSA-N,InChIKey,1D,N,Y
+2760302,23736,""InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2760307,23758,CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C(O)=O,SMILES,1D,N,Y
+2760305,23758,UHHVHDDICOEBTQ-WTZDRGJSSA-N,InChIKey,1D,N,Y
+2760306,23758,""InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1"",InChI,1D,N,Y
+2760308,23812,C\C(C(O)=O)=C(/C)C(O)=O,SMILES,1D,N,Y
+2760310,23812,""InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-"",InChI,1D,N,Y
+2760309,23812,CGBYBGVMDAPUIH-ARJAWSKDSA-N,InChIKey,1D,N,Y
+2760311,23816,""InChI=1S/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3"",InChI,1D,N,Y
+2760313,23816,XCLIHDJZGPCUBT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760312,23816,C[Si](C)(O)O,SMILES,1D,N,Y
+2760314,23925,C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C,SMILES,1D,N,Y
+2760316,23925,""InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1"",InChI,1D,N,Y
+2760315,23925,YONHOSLUBQJXPR-UMVBOHGHSA-N,InChIKey,1D,N,Y
+2760319,24098,CPYKMADCACQCMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760317,24098,""InChI=1S/CH4O4Si/c2-1-6(3,4)5/h1,3-5H"",InChI,1D,N,Y
+2760318,24098,[H]C(=O)[Si](O)(O)O,SMILES,1D,N,Y
+2760322,24326,GTFMAONWNTUZEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759129,8233,WCMIIGXFCMNQDS-IDYPWDAWSA-M,InChIKey,1D,N,Y
+2759131,8248,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,SMILES,1D,N,Y
+2759133,8248,InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,InChI,1D,N,Y
+2759132,8248,YFGYUFNIOHWBOB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759134,8489,CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl,SMILES,1D,N,Y
+2759135,8489,""InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3"",InChI,1D,N,Y
+2759136,8489,STJLVHWMYQXCPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759139,8500,""InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H"",InChI,1D,N,Y
+2759137,8500,[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12,SMILES,1D,N,Y
+2759138,8500,ZMRUPTIKESYGQW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759141,8598,[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12,SMILES,1D,N,Y
+2759140,8598,OGQDIIKRQRZXJH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759142,8598,""InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H"",InChI,1D,N,Y
+2759145,8613,SPCIYGNTAMCTRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759143,8613,""InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3"",InChI,1D,N,Y
+2759144,8613,CN(C)CCc1c[nH]c2cccc(O)c12,SMILES,1D,N,Y
+2759148,8712,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,SMILES,1D,N,Y
+2759147,8712,""InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3"",InChI,1D,N,Y
+2759146,8712,JYQUHIFYBATCCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759151,8714,""InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1"",InChI,1D,N,Y
+2759149,8714,IBBLRJGOOANPTQ-JKVLGAQCSA-N,InChIKey,1D,N,Y
+2759150,8714,C1C2=C(C[C@H](N1C([C@@H](N[C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2.Cl,SMILES,1D,N,Y
+2759152,8768,YREYEVIYCVEVJK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759154,8768,""InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)"",InChI,1D,N,Y
+2759153,8768,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,SMILES,1D,N,Y
+2759156,8828,MYFATKRONKHHQL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759155,8828,[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12,SMILES,1D,N,Y
+2759157,8828,""InChI=1S/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H"",InChI,1D,N,Y
+2759160,8984,""InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1"",InChI,1D,N,Y
+2759159,8984,DBMJMQXJHONAFJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759158,8984,[Na+].CCCCCCCCCCCCOS([O-])(=O)=O,SMILES,1D,N,Y
+2759162,9139,BNRNXUUZRGQAQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759161,9139,CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1,SMILES,1D,N,Y
+2759163,9139,""InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)"",InChI,1D,N,Y
+2759165,9141,[Ag],SMILES,1D,N,Y
+2759164,9141,InChI=1S/Ag,InChI,1D,N,Y
+2759166,9141,BQCADISMDOOEFD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759167,9142,[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1,SMILES,1D,N,Y
+2759168,9142,UEJSSZHHYBHCEL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759169,9142,""InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1"",InChI,1D,N,Y
+2759172,9150,""InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1"",InChI,1D,N,Y
+2759171,9150,RYMZZMVNJRMUDD-HGQWONQESA-N,InChIKey,1D,N,Y
+2759170,9150,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,SMILES,1D,N,Y
+2759173,9242,""InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3"",InChI,1D,N,Y
+2759175,9242,CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1,SMILES,1D,N,Y
+2759174,9242,PUYXTUJWRLOUCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759176,9254,[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2759177,9254,HQKMJHAJHXVSDF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2759178,9254,""InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2"",InChI,1D,N,Y
+2759179,9261,CCCCCCCCC1=C(CCCCCCCC(O)=O)C1,SMILES,1D,N,Y
+2759180,9261,""InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)"",InChI,1D,N,Y
+2759181,9261,PQRKPYLNZGDCFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759183,9322,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2759184,9322,JETQIUPBHQNHNZ-OAYJICASSA-N,InChIKey,1D,N,Y
+2759182,9322,""InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1"",InChI,1D,N,Y
+2759185,9328,Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1,SMILES,1D,N,Y
+2759186,9328,SEEPANYCNGTZFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759187,9328,""InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)"",InChI,1D,N,Y
+2759190,9337,JNMRHUJNCSQMMB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759188,9337,""InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)"",InChI,1D,N,Y
+2759189,9337,C=1(C=CC(=CC1)N)S(NC2=NC=CS2)(=O)=O,SMILES,1D,N,Y
+2759191,9352,""InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-"",InChI,1D,N,Y
+2759574,16255,ZQISRDCJNBUVMM-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2759575,16269,""InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3"",InChI,1D,N,Y
+2759577,16269,JLTDJTHDQAWBAV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759576,16269,CN(C)c1ccccc1,SMILES,1D,N,Y
+2759578,16304,[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O,SMILES,1D,N,Y
+2759579,16307,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759580,16310,""InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3"",InChI,1D,N,Y
+2760320,24326,NC(=O)CCCC(O)=O,SMILES,1D,N,Y
+2760321,24326,""InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)"",InChI,1D,N,Y
+2760325,24564,CN(C)c1nc(nc(n1)N(C)C)N(C)C,SMILES,1D,N,Y
+2760323,24564,InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3,InChI,1D,N,Y
+2760324,24564,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760327,24757,InChI=1S/ClHO/c1-2/h2H,InChI,1D,N,Y
+2760326,24757,OCl,SMILES,1D,N,Y
+2760328,24757,QWPPOHNGKGFGJK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760329,24809,OC(=O)c1c[nH]c2ccccc12,SMILES,1D,N,Y
+2760330,24809,""InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)"",InChI,1D,N,Y
+2760331,24809,KMAKOBLIOCQGJP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760332,24983,O\N=C(\[*])[*],SMILES,1D,N,Y
+2760333,25150,OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760335,25150,""InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1"",InChI,1D,N,Y
+2760334,25150,ZKSZEJFBGODIJW-MXNNCRBYSA-N,InChIKey,1D,N,Y
+2760337,25198,InChI=1S/2Hg/q2*+1,InChI,1D,N,Y
+2760338,25198,BGARROUSYWXSED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760336,25198,[Hg+][Hg+],SMILES,1D,N,Y
+2760339,25234,CCN(N=O)C(C)OC,SMILES,1D,N,Y
+2760341,25234,""InChI=1S/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3"",InChI,1D,N,Y
+2760340,25234,DCUKVUVLSDGDEZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760342,25312,""InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2760344,25312,NPYQJIHHTGFBLN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760343,25312,CC(C(O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760347,25426,O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760345,25426,GJRGEVKCJPPZIT-JBDRJPRFSA-N,InChIKey,1D,N,Y
+2760346,25426,""InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1"",InChI,1D,N,Y
+2760349,25474,""InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1"",InChI,1D,N,Y
+2760350,25474,PSZYNBSKGUBXEH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760348,25474,[O-]S(=O)(=O)c1cccc2ccccc12,SMILES,1D,N,Y
+2760353,25475,[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O,SMILES,1D,N,Y
+2760352,25475,""InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2"",InChI,1D,N,Y
+2760351,25475,FITZJYAVATZPMJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2760354,25619,SLAMLWHELXOEJZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760356,25619,""InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1"",InChI,1D,N,Y
+2760355,25619,[O-]C(=O)c1ccccc1[N+]([O-])=O,SMILES,1D,N,Y
+2760357,25620,OC(=O)c1ccccc1[N+]([O-])=O,SMILES,1D,N,Y
+2760359,25620,""InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)"",InChI,1D,N,Y
+2760358,25620,SLAMLWHELXOEJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760362,25640,HMMGMWAXVFQUOA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760361,25640,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,SMILES,1D,N,Y
+2760360,25640,""InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3"",InChI,1D,N,Y
+2760364,25805,InChI=1S/O,InChI,1D,N,Y
+2760363,25805,QVGXLLKOCUKJST-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760365,25805,[O],SMILES,1D,N,Y
+2760368,25812,InChI=1S/O3/c1-3-2,InChI,1D,N,Y
+2760367,25812,[O-][O+]=O,SMILES,1D,N,Y
+2760366,25812,CBENFWSGALASAD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760371,25882,Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2760370,25882,USQXPEWRYWRRJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760369,25882,""InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2"",InChI,1D,N,Y
+2760373,25939,NPDODHDPVPPRDJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760374,25939,InChI=1S/Mn.4O/q;;;;-1,InChI,1D,N,Y
+2760372,25939,[O-][Mn](=O)(=O)=O,SMILES,1D,N,Y
+2760375,25998,VOXXWSYKYCBWHO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760377,25998,""InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)"",InChI,1D,N,Y
+2760376,25998,OC(Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2760379,26078,""InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)"",InChI,1D,N,Y
+2760380,26078,[H]OP(=O)(O[H])O[H],SMILES,1D,N,Y
+2760378,26078,NBIIXXVUZAFLBC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760383,26119,[H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2760381,26119,YVLPJIGOMTXXLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760382,26119,""InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3"",InChI,1D,N,Y
+2760386,26120,OVSVTCFNLSGAMM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760385,26120,""InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3"",InChI,1D,N,Y
+2760384,26120,CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2760389,26271,ONIBWKKTOPOVIA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760388,26271,""InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)"",InChI,1D,N,Y
+2760387,26271,OC(=O)C1CCCN1,SMILES,1D,N,Y
+2760391,26276,""InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2760390,26276,CSc1nc(NC(C)C)nc(NC(C)C)n1,SMILES,1D,N,Y
+2760392,26276,AAEVYOVXGOFMJO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760393,26344,[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*],SMILES,1D,N,Y
+2760394,26346,[*][C@H]1C=CC(=O)[C@@H]1[*],SMILES,1D,N,Y
+2760397,26491,BDJXVNRFAQSMAA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759193,9352,MLKXDPUZXIRXEP-MFOYZWKCSA-N,InChIKey,1D,N,Y
+2759192,9352,CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)=O,SMILES,1D,N,Y
+2759194,9422,CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl,SMILES,1D,N,Y
+2759195,9422,ZZYSLNWGKKDOML-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759196,9422,""InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)"",InChI,1D,N,Y
+2759198,9460,BPEWUONYVDABNZ-DZBHQSCQSA-N,InChIKey,1D,N,Y
+2759199,9460,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H],SMILES,1D,N,Y
+2759197,9460,""InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1"",InChI,1D,N,Y
+2759200,9509,""InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1"",InChI,1D,N,Y
+2759201,9509,ZCTJIMXXSXQXRI-KYJUHHDHSA-N,InChIKey,1D,N,Y
+2759202,9509,[H][C@@]1(Cc2cc(OC)c(OC)cc2Oc2cc3C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)N(C)CCc2cc(OC)c(OC)cc12,SMILES,1D,N,Y
+2759203,9532,CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1,SMILES,1D,N,Y
+2759205,9532,""InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1"",InChI,1D,N,Y
+2759204,9532,AYEKOFBPNLCAJY-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2759208,9605,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O,SMILES,1D,N,Y
+2759206,9605,""InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1"",InChI,1D,N,Y
+2759207,9605,COKMIXFXJJXBQG-NRFANRHFSA-N,InChIKey,1D,N,Y
+2759210,9622,CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C,SMILES,1D,N,Y
+2759209,9622,OOGJQPCLVADCPB-HXUWFJFHSA-N,InChIKey,1D,N,Y
+2759211,9622,""InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1"",InChI,1D,N,Y
+2759213,9679,[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O,SMILES,1D,N,Y
+2759214,9679,""InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6"",InChI,1D,N,Y
+2759212,9679,QORWJWZARLRLPR-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2759217,9703,""InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2759216,9703,[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,SMILES,1D,N,Y
+2759215,9703,XJGONMZLEDGBRM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759219,9728,""InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1"",InChI,1D,N,Y
+2759220,9728,CHQOEHPMXSHGCL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759218,9728,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,SMILES,1D,N,Y
+2759223,9754,NC(CO)(CO)CO,SMILES,1D,N,Y
+2759222,9754,LENZDBCJOHFCAS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759221,9754,""InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2"",InChI,1D,N,Y
+2759226,9774,""InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1"",InChI,1D,N,Y
+2759224,9774,JFJZZMVDLULRGK-URLMMPGGSA-O,InChIKey,1D,N,Y
+2759225,9774,[H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3,SMILES,1D,N,Y
+2759229,9940,""InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1"",InChI,1D,N,Y
+2759228,9940,VEPSYABRBFXYIB-PWXDFCLTSA-M,InChIKey,1D,N,Y
+2759227,9940,[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1,SMILES,1D,N,Y
+2759230,9944,QYRYFNHXARDNFZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759232,9944,[H+].[Cl-].COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1,SMILES,1D,N,Y
+2759231,9944,""InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H"",InChI,1D,N,Y
+2759238,10101,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,SMILES,1D,N,Y
+2759237,10101,WREGKURFCTUGRC-POYBYMJQSA-N,InChIKey,1D,N,Y
+2759236,10101,""InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1"",InChI,1D,N,Y
+2759241,10125,ZAFYATHCZYHLPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759240,10125,""InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3"",InChI,1D,N,Y
+2759239,10125,CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1,SMILES,1D,N,Y
+2759243,10217,SVURIXNDRWRAFU-OGMFBOKVSA-N,InChIKey,1D,N,Y
+2759244,10217,[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C,SMILES,1D,N,Y
+2759242,10217,""InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1"",InChI,1D,N,Y
+2759247,10360,""InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1"",InChI,1D,N,Y
+2759246,10360,QMVPMAAFGQKVCJ-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2759245,10360,C[C@@H](CCO)CCC=C(C)C,SMILES,1D,N,Y
+2759250,10432,JWAZRIHNYRIHIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759447,15843,""InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-"",InChI,1D,N,Y
+2759448,15844,MRVYFOANPDTYBY-UZAAGFTCSA-N,InChIKey,1D,N,Y
+2759450,15844,O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2759449,15844,""InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2759451,15849,CC([*])(C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759454,15881,CRNXHFXAXBWIRH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759452,15881,""InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)"",InChI,1D,N,Y
+2759453,15881,CC(=O)CSCCS(O)(=O)=O,SMILES,1D,N,Y
+2759457,15882,""InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H"",InChI,1D,N,Y
+2759581,16310,UHEPJGULSIKKTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760395,26491,""InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H"",InChI,1D,N,Y
+2760396,26491,Oc1ccc(O)cc1.O=C1C=CC(=O)C=C1,SMILES,1D,N,Y
+2760399,26533,""InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3"",InChI,1D,N,Y
+2760400,26533,COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O,SMILES,1D,N,Y
+2760398,26533,BHLYRWXGMIUIHG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760402,26536,SHGAZHPCJJPHSC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760403,26536,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,SMILES,1D,N,Y
+2760401,26536,""InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)"",InChI,1D,N,Y
+2760404,26600,""InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1"",InChI,1D,N,Y
+2760405,26600,LLSADFZHWMEBHH-QWYDSHIESA-N,InChIKey,1D,N,Y
+2760406,26600,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1O,SMILES,1D,N,Y
+2760407,26642,MCAHWIHFGHIESP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760409,26642,""InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)"",InChI,1D,N,Y
+2760408,26642,O[Se](O)=O,SMILES,1D,N,Y
+2760410,26723,CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2760412,26723,OAKLJPBSRRDONB-FCILMWLFSA-N,InChIKey,1D,N,Y
+2760411,26723,""InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1"",InChI,1D,N,Y
+2760415,26775,PJANXHGTPQOBST-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760414,26775,InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H,InChI,1D,N,Y
+2760413,26775,[H]C(=C([H])c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2760418,26828,""InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1"",InChI,1D,N,Y
+2760416,26828,VVUBWEWWCKPWSI-XCRVQMKQSA-N,InChIKey,1D,N,Y
+2760417,26828,CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O,SMILES,1D,N,Y
+2760419,26831,""InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)"",InChI,1D,N,Y
+2760421,26831,NC(=O)NS(=O)(=O)NC(N)=O,SMILES,1D,N,Y
+2760420,26831,NRCPVGIMMWPWGT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760422,27017,""InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1"",InChI,1D,N,Y
+2760424,27017,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)ccc2O1,SMILES,1D,N,Y
+2760423,27017,GJJVAFUKOBZPCB-HQLRYZJNSA-N,InChIKey,1D,N,Y
+2760427,27023,""InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1"",InChI,1D,N,Y
+2760426,27023,Cc1ccc(cc1)S([O-])(=O)=O,SMILES,1D,N,Y
+2760425,27023,JOXIMZWYDAKGHI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760428,27153,[*+3],SMILES,1D,N,Y
+2760430,27292,""InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)"",InChI,1D,N,Y
+2760429,27292,NC(=O)OC=C,SMILES,1D,N,Y
+2760431,27292,LVLANIHJQRZTPY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760432,27372,""InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2760433,27372,CDAISMWEOUEBRE-LKPKBOIGSA-N,InChIKey,1D,N,Y
+2760434,27372,O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760435,27375,JXLYSJRDGCGARV-XQKSVPLYSA-N,InChIKey,1D,N,Y
+2760437,27375,""InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1"",InChI,1D,N,Y
+2760436,27375,[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC,SMILES,1D,N,Y
+2760438,27376,""InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)"",InChI,1D,N,Y
+2760440,27376,AFVFQIVMOAPDHO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760439,27376,CS(O)(=O)=O,SMILES,1D,N,Y
+2760442,27389,CC(CN)C(O)=O,SMILES,1D,N,Y
+2760443,27389,QCHPKSFMDHPSNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760441,27389,""InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2760445,27394,NPYQJIHHTGFBLN-STHAYSLISA-N,InChIKey,1D,N,Y
+2760444,27394,""InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1"",InChI,1D,N,Y
+2760446,27394,C[C@@H]([C@@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760449,27418,FRASJONUBLZVQX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760448,27418,InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,InChI,1D,N,Y
+2760447,27418,O=C1C=CC(=O)c2ccccc12,SMILES,1D,N,Y
+2759248,10432,OC1=CC2=CC=CC=C2C=C1,SMILES,1D,N,Y
+2759249,10432,""InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H"",InChI,1D,N,Y
+2759255,11596,""InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2759256,11596,OC(CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2759254,11596,HWXBTNAVRSUOJR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2759258,11805,CC(CO)C([O-])=O,SMILES,1D,N,Y
+2759257,11805,DBXBTMSZEOQQDU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759259,11805,""InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1"",InChI,1D,N,Y
+2759260,11851,QHKABHOOEWYVLI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759262,11851,CC(C)C(=O)C([O-])=O,SMILES,1D,N,Y
+2759261,11851,""InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1"",InChI,1D,N,Y
+2759269,12755,""InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2759270,12755,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2759268,12755,WXOGUAPLOCTRFO-HSJNEKGZSA-N,InChIKey,1D,N,Y
+2759272,13043,PECYZEOJVXMISF-REOHCLBHSA-M,InChIKey,1D,N,Y
+2759271,13043,NC[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2759273,13043,""InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2759275,13719,""InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1"",InChI,1D,N,Y
+2759276,13719,BSYNRYMUTXBXSQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759277,13719,CC(=O)Oc1ccccc1C([O-])=O,SMILES,1D,N,Y
+2759278,13941,KXDHJXZQYSOELW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759280,13941,NC([O-])=O,SMILES,1D,N,Y
+2759279,13941,""InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1"",InChI,1D,N,Y
+2759282,14030,CCCCCC#CC\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2759281,14030,SAOSKFBYQJLQOS-KTKRTIGZSA-M,InChIKey,1D,N,Y
+2759283,14030,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9-"",InChI,1D,N,Y
+2759284,14086,""InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1"",InChI,1D,N,Y
+2759286,14086,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2759285,14086,YSYKRGRSMLTJNL-VXZFDXESSA-N,InChIKey,1D,N,Y
+2759288,14158,[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2,SMILES,1D,N,Y
+2759289,14158,AGNDLYBQPUJADV-VCWNUMGPSA-N,InChIKey,1D,N,Y
+2759287,14158,""InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1"",InChI,1D,N,Y
+2759290,14321,""InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1"",InChI,1D,N,Y
+2759292,14321,WHUUTDBJXJRKMK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759291,14321,[NH3+]C(CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2759295,14336,AWUCVROLDVIAJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759294,14336,""InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)"",InChI,1D,N,Y
+2759293,14336,OCC(O)COP(O)(O)=O,SMILES,1D,N,Y
+2759296,15035,[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2759298,15035,""InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3"",InChI,1D,N,Y
+2759297,15035,NCYCYZXNIZJOKI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759299,15138,[S--],SMILES,1D,N,Y
+2759301,15138,InChI=1S/S/q-2,InChI,1D,N,Y
+2759300,15138,UCKMPCXJQFINFW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759302,15237,[O-]C(=O)C1CSCCN1,SMILES,1D,N,Y
+2759304,15237,""InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1"",InChI,1D,N,Y
+2759303,15237,JOKIQGQOKXGHDV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759307,15395,""InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m1/s1"",InChI,1D,N,Y
+2759306,15395,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)OP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2759305,15395,VZPAJODTZAAANV-WEDXCCLWSA-N,InChIKey,1D,N,Y
+2759308,15400,ULDHMXUKGWMISQ-SECBINFHSA-N,InChIKey,1D,N,Y
+2759309,15400,CC(=C)[C@@H]1CC=C(C)C(=O)C1,SMILES,1D,N,Y
+2759310,15400,""InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1"",InChI,1D,N,Y
+2759456,15882,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759455,15882,Oc1ccccc1,SMILES,1D,N,Y
+2759460,15890,LJUQGASMPRMWIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759459,15890,""InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)"",InChI,1D,N,Y
+2759458,15890,Cc1cc2nc[nH]c2cc1C,SMILES,1D,N,Y
+2759463,15892,CEWPGJBJGGBRQM-YUMQZZPRSA-N,InChIKey,1D,N,Y
+2759461,15892,""InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/t7-,8-/m0/s1"",InChI,1D,N,Y
+2759462,15892,N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2759464,15900,OC(=O)[C@@H]1O[C@H]1C(O)=O,SMILES,1D,N,Y
+2759465,15900,DCEMCPAKSGRHCN-JCYAYHJZSA-N,InChIKey,1D,N,Y
+2759466,15900,""InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1"",InChI,1D,N,Y
+2759467,15902,O[C@@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759469,15902,""InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1"",InChI,1D,N,Y
+2759468,15902,ILXHFXFPPZGENN-KKQCNMDGSA-N,InChIKey,1D,N,Y
+2759471,15914,""InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2759470,15914,QUCHWTCTBHQQDU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759472,15914,CC(=O)CC(N)C(O)=O,SMILES,1D,N,Y
+2759474,15917,CRXJVFIHZPTDKA-YBTJCZCISA-N,InChIKey,1D,N,Y
+2759473,15917,OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O,SMILES,1D,N,Y
+2759475,15917,""InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11?/m1/s1"",InChI,1D,N,Y
+2759478,15952,UIVJXHWSIFBBCY-OZZQZGJZSA-N,InChIKey,1D,N,Y
+2759476,15952,C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N,SMILES,1D,N,Y
+2759582,16310,CC(=CCCC(=O)C)C,SMILES,1D,N,Y
+2759583,16355,""InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3"",InChI,1D,N,Y
+2759584,16355,DVQWNQBEUKXONL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759585,16355,COc1ccccc1I,SMILES,1D,N,Y
+2759586,16365,Oc1ccc2ccccc2n1,SMILES,1D,N,Y
+2759588,16365,LISFMEBWQUVKPJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759587,16365,""InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)"",InChI,1D,N,Y
+2759589,16394,WVMBPWMAQDVZCM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759590,16394,""InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)"",InChI,1D,N,Y
+2759591,16394,CNc1ccccc1C(O)=O,SMILES,1D,N,Y
+2759594,16399,N[C@@H](CNC(=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759593,16399,NEEQFPMRODQIKX-REOHCLBHSA-N,InChIKey,1D,N,Y
+2760547,27865,OSELKOCHBMDKEJ-JUGJNGJRSA-N,InChIKey,1D,N,Y
+2760546,27865,""InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1"",InChI,1D,N,Y
+2760548,27868,CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2760549,27868,HQANBZHVWIDNQZ-GMHMEAMDSA-N,InChIKey,1D,N,Y
+2760550,27868,""InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1"",InChI,1D,N,Y
+2760552,27882,COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O,SMILES,1D,N,Y
+2760551,27882,IAKHMKGGTNLKSZ-INIZCTEOSA-N,InChIKey,1D,N,Y
+2760553,27882,""InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1"",InChI,1D,N,Y
+2760556,27884,PMTUDJVZIGZBIX-VRPWFDPXSA-N,InChIKey,1D,N,Y
+2760555,27884,""InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1"",InChI,1D,N,Y
+2760554,27884,OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760557,27889,WABPQHHGFIMREM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760559,27889,InChI=1S/Pb,InChI,1D,N,Y
+2760558,27889,[Pb],SMILES,1D,N,Y
+2760561,27894,OCC(=O)COS(O)(=O)=O,SMILES,1D,N,Y
+2760562,27894,ZHFQGMZFDJMJMH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760560,27894,""InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)"",InChI,1D,N,Y
+2760563,27900,CCNc1nc(O)nc(O)n1,SMILES,1D,N,Y
+2760564,27900,""InChI=1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)"",InChI,1D,N,Y
+2760565,27900,ILHRXTGGTUPFJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760567,27905,CTYRPMDGLDAWRQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760568,27905,OS(=O)(=O)Oc1ccccc1,SMILES,1D,N,Y
+2760566,27905,""InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)"",InChI,1D,N,Y
+2760569,27914,[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O,SMILES,1D,N,Y
+2760570,27914,""InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1"",InChI,1D,N,Y
+2760571,27914,JJMDOVLPFPOLFZ-IPUCCYEASA-N,InChIKey,1D,N,Y
+2760572,27945,O=C1C(COc2ccccc12)c1ccccc1,SMILES,1D,N,Y
+2760573,27945,RTRZOHKLISMNRD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760574,27945,""InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2"",InChI,1D,N,Y
+2760575,27961,C[C@@]12CC[C@@H](CC1)C(C)(C)O2,SMILES,1D,N,Y
+2760577,27961,WEEGYLXZBRQIMU-WAAGHKOSSA-N,InChIKey,1D,N,Y
+2760576,27961,""InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+"",InChI,1D,N,Y
+2760581,27971,FUOOLUPWFVMBKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760582,27971,CC(C)(N)C(O)=O,SMILES,1D,N,Y
+2760583,27971,""InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)"",InChI,1D,N,Y
+2760584,27982,WMGVPDQNPUQRND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760586,27982,""InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3"",InChI,1D,N,Y
+2760585,27982,Cc1ccccc1CC#N,SMILES,1D,N,Y
+2760589,27987,O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2760588,27987,""InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+"",InChI,1D,N,Y
+2760587,27987,CDAISMWEOUEBRE-GNIYUCBRSA-N,InChIKey,1D,N,Y
+2760592,28002,KEPSPLQXVPROMK-ASJCJLDXSA-N,InChIKey,1D,N,Y
+2760591,28002,CCCCC\C=C/C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2760590,28002,""InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1"",InChI,1D,N,Y
+2760593,28004,""InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1"",InChI,1D,N,Y
+2760595,28004,N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760594,28004,KWWHDNLMGLRNRN-NKWVEPMBSA-N,InChIKey,1D,N,Y
+2760597,28011,""InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2760596,28011,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O,SMILES,1D,N,Y
+2760598,28011,XUJOIUADEGVEIA-SOAMHPODSA-N,InChIKey,1D,N,Y
+2760601,28024,InChI=1S/CHNO/c2-1-3/h3H,InChI,1D,N,Y
+2760599,28024,XLJMAIOERFSOGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760600,28024,OC#N,SMILES,1D,N,Y
+2759313,15401,""InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1"",InChI,1D,N,Y
+2759311,15401,PADQINQHPQKXNL-LSDHHAIUSA-N,InChIKey,1D,N,Y
+2759312,15401,O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2759314,15403,""InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1"",InChI,1D,N,Y
+2759316,15403,CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2,SMILES,1D,N,Y
+2759315,15403,PBLWMCQDAGOTPV-SCZZXKLOSA-N,InChIKey,1D,N,Y
+2759318,15418,JCAVDWHQNFTFBW-LHYCJURKSA-N,InChIKey,1D,N,Y
+2759319,15418,""InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2759317,15418,[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@]1([H])CC[C@@]13C[C@H](CC[C@@]21[H])C(=C)C3,SMILES,1D,N,Y
+2759321,15428,NCC(O)=O,SMILES,1D,N,Y
+2759322,15428,""InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)"",InChI,1D,N,Y
+2759320,15428,DHMQDGOQFOQNFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759323,15440,YYGNTYWPHWGJRM-AAJYLUCBSA-N,InChIKey,1D,N,Y
+2759325,15440,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2759324,15440,""InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+"",InChI,1D,N,Y
+2759327,15441,QYIMSPSDBYKPPY-RSKUXYSASA-N,InChIKey,1D,N,Y
+2759326,15441,""InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1"",InChI,1D,N,Y
+2759328,15441,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C,SMILES,1D,N,Y
+2759332,15476,CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2759333,15476,NHNODHRSCRALBF-NQNBQJKNSA-N,InChIKey,1D,N,Y
+2759331,15476,""InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2759335,15481,CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2759336,15481,""InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1"",InChI,1D,N,Y
+2759334,15481,WWEOGFZEFHPUAM-MIZDRFBCSA-N,InChIKey,1D,N,Y
+2759338,15486,""InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1"",InChI,1D,N,Y
+2759337,15486,CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2759339,15486,BXIPALATIYNHJN-ZMHDXICWSA-N,InChIKey,1D,N,Y
+2759340,15489,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O,SMILES,1D,N,Y
+2759342,15492,""InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2759341,15492,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O,SMILES,1D,N,Y
+2759343,15492,KJXFOFKTZDJLMQ-UYRKPTJQSA-N,InChIKey,1D,N,Y
+2759345,15524,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O,SMILES,1D,N,Y
+2759346,15524,SYKWLIJQEHRDNH-CKRMAKSASA-N,InChIKey,1D,N,Y
+2759344,15524,""InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1"",InChI,1D,N,Y
+2759348,15535,QVXMZFTWJVBUHP-IBOSZNHHSA-N,InChIKey,1D,N,Y
+2759349,15535,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O,SMILES,1D,N,Y
+2759347,15535,""InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1"",InChI,1D,N,Y
+2759351,15537,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1,SMILES,1D,N,Y
+2759352,15537,ZIGIFDRJFZYEEQ-CECATXLMSA-N,InChIKey,1D,N,Y
+2759592,16399,""InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1"",InChI,1D,N,Y
+2759595,16413,OCC#CCO,SMILES,1D,N,Y
+2759596,16413,DLDJFQGPPSQZKI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759597,16413,""InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2"",InChI,1D,N,Y
+2759599,16423,SAOSKFBYQJLQOS-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2759598,16423,CCCCCC#CC\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2759600,16423,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-"",InChI,1D,N,Y
+2760799,28711,""InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+"",InChI,1D,N,Y
+2760801,28731,VNCQCPQAMDQEBY-YTJHIPEWSA-N,InChIKey,1D,N,Y
+2760803,28731,""InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1"",InChI,1D,N,Y
+2760802,28731,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O,SMILES,1D,N,Y
+2760806,28744,[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21,SMILES,1D,N,Y
+2760805,28744,DILDHNKDVHLEQB-XSSYPUMDSA-N,InChIKey,1D,N,Y
+2760804,28744,""InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1"",InChI,1D,N,Y
+2760808,28766,QTTNOSKSLATGQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760807,28766,OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O,SMILES,1D,N,Y
+2760809,28766,""InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)"",InChI,1D,N,Y
+2760810,28838,""InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1"",InChI,1D,N,Y
+2760812,28838,KBPHJBAIARWVSC-RGZFRNHPSA-N,InChIKey,1D,N,Y
+2760811,28838,CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2760813,28839,""InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"",InChI,1D,N,Y
+2760815,28839,C([C@H](N)C(=O)O)SS,SMILES,1D,N,Y
+2760814,28839,XBKONSCREBSMCS-REOHCLBHSA-N,InChIKey,1D,N,Y
+2760818,28855,SERBHKJMVBATSJ-BZSNNMDCSA-N,InChIKey,1D,N,Y
+2760816,28855,Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O,SMILES,1D,N,Y
+2760817,28855,""InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1"",InChI,1D,N,Y
+2760819,28861,""InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1"",InChI,1D,N,Y
+2760820,28861,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O,SMILES,1D,N,Y
+2760821,28861,WZRRJZYYGOOHRC-UQJCXHNCSA-N,InChIKey,1D,N,Y
+2760823,28880,""InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1"",InChI,1D,N,Y
+2760824,28880,KJTLQQUUPVSXIM-LURJTMIESA-N,InChIKey,1D,N,Y
+2760822,28880,C[C@](O)(CCO)CC(O)=O,SMILES,1D,N,Y
+2760825,28881,MNLRQHMNZILYPY-MKFCKLDKSA-M,InChIKey,1D,N,Y
+2760826,28881,""InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1"",InChI,1D,N,Y
+2760827,28881,C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O,SMILES,1D,N,Y
+2760830,28885,LRHPLDYGYMQRHN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760829,28885,CCCCO,SMILES,1D,N,Y
+2760828,28885,""InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3"",InChI,1D,N,Y
+2760831,28886,""InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);"",InChI,1D,N,Y
+2760833,28886,FVFZSVRSDNUCGG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760832,28886,OC(=O)c1ccc([Hg])cc1,SMILES,1D,N,Y
+2760836,28890,C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O,SMILES,1D,N,Y
+2760834,28890,""InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1"",InChI,1D,N,Y
+2760835,28890,JBJSVEVEEGOEBZ-SCZZXKLOSA-N,InChIKey,1D,N,Y
+2760839,28897,CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2760838,28897,""InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3"",InChI,1D,N,Y
+2760837,28897,YCOZIPAWZNQLMR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760842,28909,""InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)"",InChI,1D,N,Y
+2760841,28909,CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1,SMILES,1D,N,Y
+2760840,28909,ONUFESLQCSAYKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760844,28935,""InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1"",InChI,1D,N,Y
+2760846,28935,JUPAQFRKPHPXLD-MSHHSVQMSA-N,InChIKey,1D,N,Y
+2760845,28935,[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O,SMILES,1D,N,Y
+2760848,28938,QGZKDVFQNNGYKY-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2760847,28938,[H][N+]([H])([H])[H],SMILES,1D,N,Y
+2760849,28938,InChI=1S/H3N/h1H3/p+1,InChI,1D,N,Y
+2760850,28946,YAPQBXQYLJRXSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760852,28946,Cn1cnc2n(C)c(=O)[nH]c(=O)c12,SMILES,1D,N,Y
+2760851,28946,""InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)"",InChI,1D,N,Y
+2759350,15537,""InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2759354,15540,COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O,SMILES,1D,N,Y
+2759355,15540,RBFUWESMWRUGFY-GSNIOFLCSA-N,InChIKey,1D,N,Y
+2759353,15540,""InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1"",InChI,1D,N,Y
+2759357,15550,CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2759356,15550,CUJMXIQZWPZMNQ-XYYGWQPLSA-N,InChIKey,1D,N,Y
+2759358,15550,""InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1"",InChI,1D,N,Y
+2759360,15552,[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O,SMILES,1D,N,Y
+2759361,15552,KAQKFAOMNZTLHT-OZUDYXHBSA-N,InChIKey,1D,N,Y
+2759359,15552,""InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1"",InChI,1D,N,Y
+2759363,15563,ODBLHEXUDAPZAU-OKKQSCSOSA-K,InChIKey,1D,N,Y
+2759364,15563,O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2759362,15563,""InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1"",InChI,1D,N,Y
+2759365,15572,""InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1"",InChI,1D,N,Y
+2759367,15572,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2759366,15572,ULPVJDOMCRTJSN-RVXWVPLUSA-N,InChIKey,1D,N,Y
+2759370,15584,""InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2759368,15584,XFTRTWQBIOMVPK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759369,15584,CC(O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2759371,15604,GLUJNGJDHCTUJY-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2759372,15604,CC(C)[C@H](N)CC(O)=O,SMILES,1D,N,Y
+2759373,15604,""InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1"",InChI,1D,N,Y
+2759375,15618,C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C,SMILES,1D,N,Y
+2759376,15618,CNEWLWMGPFUJPG-RJSGNYMKSA-N,InChIKey,1D,N,Y
+2759374,15618,""InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-/t19-,26-/m1/s1"",InChI,1D,N,Y
+2759378,15625,""InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1"",InChI,1D,N,Y
+2759377,15625,C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2759379,15625,ZUNBITIXDCPNSD-LSRJEVITSA-N,InChIKey,1D,N,Y
+2759380,15661,MRNZYUAGJLJQAM-DUXPYHPUSA-N,InChIKey,1D,N,Y
+2759382,15661,""InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+"",InChI,1D,N,Y
+2759381,15661,COC(=O)C\C(=C/C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759384,15665,[H]C(Cc1ccc(O)cc1)=NO,SMILES,1D,N,Y
+2759383,15665,""InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2"",InChI,1D,N,Y
+2759385,15665,TVXJJNJGTDWFLD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759386,15671,""InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1"",InChI,1D,N,Y
+2759388,15671,FEWJPZIEWOKRBE-JCYAYHJZSA-N,InChIKey,1D,N,Y
+2759387,15671,O[C@H]([C@@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759389,15685,[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2759390,15685,SDVXSCSNVVZWDD-LURJTMIESA-K,InChIKey,1D,N,Y
+2759391,15685,""InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1"",InChI,1D,N,Y
+2759393,15688,ROWKJAVDOGWPAT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759392,15688,CC(O)C(C)=O,SMILES,1D,N,Y
+2759394,15688,""InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3"",InChI,1D,N,Y
+2759395,15699,""InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1"",InChI,1D,N,Y
+2759396,15699,UKAUYVFTDYCKQA-VKHMYHEASA-N,InChIKey,1D,N,Y
+2759397,15699,N[C@@H](CCO)C(O)=O,SMILES,1D,N,Y
+2759398,15705,N[C@@H]([*])C(O)=O,SMILES,1D,N,Y
+2759401,15710,SXKNCCSPZDCRFD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759399,15710,[H]C(=O)C[N+](C)(C)C,SMILES,1D,N,Y
+2759400,15710,""InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1"",InChI,1D,N,Y
+2759402,15713,O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2759403,15713,PGAVKCOVUIYSFO-XVFCMESISA-N,InChIKey,1D,N,Y
+2759404,15713,""InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2759406,15728,C(=N)(N)NCCCC(O)=O,SMILES,1D,N,Y
+2759405,15728,""InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)"",InChI,1D,N,Y
+2759407,15728,TUHVEAJXIMEOSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759410,15730,MVGBKLTYYAYYGY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759601,16427,""InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1"",InChI,1D,N,Y
+2759602,16427,CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C,SMILES,1D,N,Y
+2759603,16427,ARBDURHEPGRPSR-GEADQAOESA-N,InChIKey,1D,N,Y
+2759606,16439,XYUPSBLFPTWJLC-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2759604,16439,""InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1"",InChI,1D,N,Y
+2759605,16439,C[C@@H](NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2759612,16446,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2759611,16446,FZLJPEPAYPUMMR-FMDGEEDCSA-N,InChIKey,1D,N,Y
+2759610,16446,""InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2759615,16452,[O-]C(=O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2759613,16452,KHPXUQMNIQBQEV-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2759614,16452,""InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2"",InChI,1D,N,Y
+2759618,16471,PSBDWGZCVUAZQS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759616,16471,""InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3"",InChI,1D,N,Y
+2759617,16471,C[S+](C)CC([O-])=O,SMILES,1D,N,Y
+2759620,16479,BWVNOTYEDMJNDA-TWBNDLJKSA-N,InChIKey,1D,N,Y
+2759621,16479,""InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1"",InChI,1D,N,Y
+2759619,16479,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N,SMILES,1D,N,Y
+2759624,16504,[H][C@@]1(OC(=O)C(O)=C1[O])[C@@H](O)CO,SMILES,1D,N,Y
+2759622,16504,""InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1"",InChI,1D,N,Y
+2759623,16504,LHFJOBMTAJJOTB-JLAZNSOCSA-N,InChIKey,1D,N,Y
+2759625,16506,[C@@H]1([C@@H]([C@H]([C@H](O[C@@H]2O[C@H](CO[C@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O)NC(C)=O)[C@H](O)[C@@H]([C@H]2O)O)[C@H](O1)CO)O)NC(C)=O)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]([C@@H]4O)CO)O,SMILES,1D,N,Y
+2759628,16509,O=C1C=CC(=O)C=C1,SMILES,1D,N,Y
+2759627,16509,AZQWKYJCGOJGHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759626,16509,InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,InChI,1D,N,Y
+2759629,16517,""InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)"",InChI,1D,N,Y
+2759630,16517,AZSFNUJOCKMOGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759631,16517,OP1(=O)OP(O)(=O)OP(O)(=O)O1,SMILES,1D,N,Y
+2759633,16537,DSLZVSRJTYRBFB-DUHBMQHGSA-L,InChIKey,1D,N,Y
+2759634,16537,O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2759632,16537,""InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-"",InChI,1D,N,Y
+2759635,16546,""InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1"",InChI,1D,N,Y
+2759636,16546,XRKBRPFTFKKHEF-DGDBGZAXSA-N,InChIKey,1D,N,Y
+2759637,16546,COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759640,16562,""InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)"",InChI,1D,N,Y
+2759639,16562,LSBDFXRDZJMBSC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759638,16562,NC(=O)Cc1ccccc1,SMILES,1D,N,Y
+2759642,16566,OTKJDMGTUTTYMP-ZWKOTPCHSA-N,InChIKey,1D,N,Y
+2759643,16566,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,SMILES,1D,N,Y
+2759641,16566,""InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1"",InChI,1D,N,Y
+2759646,16570,""InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2760451,27428,""InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2760450,27428,YWGOKHMOJTZGBN-UGMUFZQESA-N,InChIKey,1D,N,Y
+2760452,27428,[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2760455,27430,AZPLXDBZIQMMMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760454,27430,""InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3"",InChI,1D,N,Y
+2760453,27430,COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C,SMILES,1D,N,Y
+2760456,27438,SQMNIXJSBCSNCI-LUWBGTNYSA-N,InChIKey,1D,N,Y
+2760457,27438,""InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1"",InChI,1D,N,Y
+2760458,27438,[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2760461,27439,CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O,SMILES,1D,N,Y
+2760460,27439,""InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1"",InChI,1D,N,Y
+2760459,27439,GPNCBCJEDRRCDW-ACUQGRCXSA-N,InChIKey,1D,N,Y
+2760462,27465,WBYIPZVSBSKNQR-RTRLPJTCSA-N,InChIKey,1D,N,Y
+2760464,27465,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O,SMILES,1D,N,Y
+2760463,27465,""InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8?/m1/s1"",InChI,1D,N,Y
+2760466,27466,CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2760467,27466,""InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1"",InChI,1D,N,Y
+2760465,27466,OXBHKMHNDGRDCZ-STLSENOWSA-N,InChIKey,1D,N,Y
+2760469,27471,""InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1"",InChI,1D,N,Y
+2760468,27471,C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C,SMILES,1D,N,Y
+2760470,27471,WVULKSPCQVQLCU-BUXLTGKBSA-N,InChIKey,1D,N,Y
+2760471,27477,KZSNJWFQEVHDMF-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2760472,27477,CC(C)[C@@H](N)C(O)=O,SMILES,1D,N,Y
+2760473,27477,""InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1"",InChI,1D,N,Y
+2760474,27485,UQOQENZZLBSFKO-POPPZSFYSA-N,InChIKey,1D,N,Y
+2760475,27485,""InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1"",InChI,1D,N,Y
+2760476,27485,CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O,SMILES,1D,N,Y
+2760479,27486,YLFRRPUBVUAHSR-RRPFGEQOSA-N,InChIKey,1D,N,Y
+2760477,27486,[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O,SMILES,1D,N,Y
+2760478,27486,""InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2760481,27490,""InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2760480,27490,JJZDBMQDENLSBH-TYHXJLICSA-N,InChIKey,1D,N,Y
+2760482,27490,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F,SMILES,1D,N,Y
+2760485,27498,C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2760484,27498,JOZTVKXGCLUNKC-DHBRWODKSA-N,InChIKey,1D,N,Y
+2760483,27498,""InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1"",InChI,1D,N,Y
+2760487,27509,[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12,SMILES,1D,N,Y
+2760488,27509,KMPWYEUPVWOPIM-QAMTZSDWSA-N,InChIKey,1D,N,Y
+2760486,27509,""InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1"",InChI,1D,N,Y
+2760491,27541,""InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2760490,27541,O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12,SMILES,1D,N,Y
+2760489,27541,DMJWGQPYNRPLGA-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2760494,27590,HPMCYOSTTZQBAP-UZQFATADSA-N,InChIKey,1D,N,Y
+2759408,15730,CC(=NO)C(O)=O,SMILES,1D,N,Y
+2759409,15730,""InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)"",InChI,1D,N,Y
+2759411,15734,*C(O)([H])[H],SMILES,1D,N,Y
+2759414,15744,""InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1"",InChI,1D,N,Y
+2759412,15744,C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O,SMILES,1D,N,Y
+2759413,15744,PSXWNITXWWECNY-WPTIAVDBSA-N,InChIKey,1D,N,Y
+2759417,15760,DZGWFCGJZKJUFP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759477,15952,""InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1"",InChI,1D,N,Y
+2759481,15957,ANEBWDNUQVPSJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759480,15957,OC(=O)c1cc(O)cc(=O)c(O)c1,SMILES,1D,N,Y
+2759479,15957,""InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2759482,15961,FXDNYOANAXWZHG-VKHMYHEASA-N,InChIKey,1D,N,Y
+2759483,15961,""InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1"",InChI,1D,N,Y
+2759484,15961,N[C@@H](CCOP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2759485,15982,[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O,SMILES,1D,N,Y
+2759486,16004,JVTAAEKCZFNVCJ-UWTATZPHSA-M,InChIKey,1D,N,Y
+2759487,16004,""InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1"",InChI,1D,N,Y
+2759488,16004,C[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2759490,16007,LSDPWZHWYPCBBB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759491,16007,""InChI=1S/CH4S/c1-2/h2H,1H3"",InChI,1D,N,Y
+2759489,16007,CS,SMILES,1D,N,Y
+2759494,16010,ODHCTXKNWHHXJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759493,16010,OC(=O)C1CCC(=O)N1,SMILES,1D,N,Y
+2759644,16570,FZQOIMPLZAYIKU-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2759645,16570,N[C@@H](CCCCNO)C(O)=O,SMILES,1D,N,Y
+2759647,16579,COc1ccccc1,SMILES,1D,N,Y
+2759648,16579,""InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3"",InChI,1D,N,Y
+2759649,16579,RDOXTESZEPMUJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759651,16588,""InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2759650,16588,RIOZVCDMYGAYCJ-HSUXUTPPSA-N,InChIKey,1D,N,Y
+2759652,16588,[H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2759654,16591,TXKJNHBRVLCYFX-RDQGWRCRSA-N,InChIKey,1D,N,Y
+2759653,16591,""InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+"",InChI,1D,N,Y
+2759655,16591,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO,SMILES,1D,N,Y
+2759656,16610,NCCCCNCCCN,SMILES,1D,N,Y
+2759658,16610,""InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2"",InChI,1D,N,Y
+2759657,16610,ATHGHQPFGPMSJY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759661,16698,InChI=1S/CH2N2/c2-1-3/h2H2,InChI,1D,N,Y
+2759659,16698,XZMCDFZZKTWFGF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759660,16698,NC#N,SMILES,1D,N,Y
+2759662,16709,LXNHXLLTXMVWPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759664,16709,CC1=C(O)C(CO)=C(CO)C=N1,SMILES,1D,N,Y
+2759663,16709,""InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3"",InChI,1D,N,Y
+2759667,16739,SMNDYUVBFMFKNZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759665,16739,""InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1"",InChI,1D,N,Y
+2759666,16739,[O-]C(=O)c1ccco1,SMILES,1D,N,Y
+2759671,16758,YNOWULSFLVIUDH-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2759672,16758,""InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1"",InChI,1D,N,Y
+2759673,16758,C[N+](C)(C)CC(=O)CC(O)=O,SMILES,1D,N,Y
+2759676,16763,CCC(=O)C([O-])=O,SMILES,1D,N,Y
+2759675,16763,""InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1"",InChI,1D,N,Y
+2759674,16763,TYEYBOSBBBHJIV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759678,16772,OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2759679,16772,VJDOAZKNBQCAGE-VPENINKCSA-N,InChIKey,1D,N,Y
+2759677,16772,""InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2759682,16773,""InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-"",InChI,1D,N,Y
+2759680,16773,ADSGHWJRPOXXTD-IHWYPQMZSA-N,InChIKey,1D,N,Y
+2759681,16773,OC(=O)\C=C1OC(=O)C(Cl)=C/1,SMILES,1D,N,Y
+2759683,16776,""InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2759685,16776,[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC,SMILES,1D,N,Y
+2759684,16776,FNGGIPWAZSFKCN-ACRUOGEOSA-N,InChIKey,1D,N,Y
+2759688,16782,O[C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2759687,16782,HWXBTNAVRSUOJR-VKHMYHEASA-L,InChIKey,1D,N,Y
+2759686,16782,""InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1"",InChI,1D,N,Y
+2759690,16783,CIPFCGZLFXVXBG-CNWJWELYSA-N,InChIKey,1D,N,Y
+2759691,16783,O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2759689,16783,""InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2759693,16792,""InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2"",InChI,1D,N,Y
+2759694,16792,Oc1ccc2nc(sc2c1)C1=NC(=O)CS1,SMILES,1D,N,Y
+2759692,16792,JJVOROULKOMTKG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759697,16794,""InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1"",InChI,1D,N,Y
+2759695,16794,STECJAGHUSJQJN-FWXGHANASA-N,InChIKey,1D,N,Y
+2759696,16794,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1,SMILES,1D,N,Y
+2759699,16802,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO,SMILES,1D,N,Y
+2759700,16802,""InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1"",InChI,1D,N,Y
+2759698,16802,HSNZZMHEPUFJNZ-SHUUEZRQSA-N,InChIKey,1D,N,Y
+2759702,16808,VBUYCZFBVCCYFD-JJYYJPOSSA-M,InChIKey,1D,N,Y
+2759703,16808,""InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1"",InChI,1D,N,Y
+2759701,16808,OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O,SMILES,1D,N,Y
+2759706,16821,""InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2759705,16821,HFXAFXVXPMUQCQ-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2759704,16821,C1[C@](NCC1=O)(C(O)=O)[H],SMILES,1D,N,Y
+2759707,16828,N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2759708,16828,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1"",InChI,1D,N,Y
+2759709,16828,QIVBCDIJIAJPQS-VIFPVBQESA-N,InChIKey,1D,N,Y
+2759712,16859,""InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2759710,16859,MAIRDOOJJIGWBJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760703,28389,IFPDMYFQTNXKKD-YVNMAJEFSA-N,InChIKey,1D,N,Y
+2760705,28389,ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1,SMILES,1D,N,Y
+2760707,28415,CCCCCCCCCCCCCCCCCCCCCCCCCCO,SMILES,1D,N,Y
+2760706,28415,""InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3"",InChI,1D,N,Y
+2760708,28415,IRHTZOCLLONTOC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760709,28424,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2760712,28426,""InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1"",InChI,1D,N,Y
+2760711,28426,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760710,28426,RKWHWFONKJEUEF-GQUPQBGVSA-O,InChIKey,1D,N,Y
+2760715,28429,KJXSIXMJHKAJOD-LSDHHAIUSA-N,InChIKey,1D,N,Y
+2760714,28429,O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2760713,28429,""InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1"",InChI,1D,N,Y
+2760718,28432,[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2760716,28432,SCEZIHJVTBQOLS-GDNVEGMJSA-N,InChIKey,1D,N,Y
+2760717,28432,""InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1"",InChI,1D,N,Y
+2760721,28433,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O,SMILES,1D,N,Y
+2760719,28433,""InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1"",InChI,1D,N,Y
+2760720,28433,BUFJIHPUGZHTHL-NKFFZRIASA-N,InChIKey,1D,N,Y
+2760726,28439,C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O,SMILES,1D,N,Y
+2760725,28439,GRUFZTGABLSDFG-GMUPKBRASA-N,InChIKey,1D,N,Y
+2760727,28439,""InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8-,10-,11-,14-,15?/m1/s1"",InChI,1D,N,Y
+2760731,28462,[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H],SMILES,1D,N,Y
+2760733,28462,""InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1"",InChI,1D,N,Y
+2760732,28462,CJDRUOGAGYHKKD-HEFSZTOGSA-N,InChIKey,1D,N,Y
+2760736,28474,DXWQLTOXWVWMOH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760734,28474,""InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)"",InChI,1D,N,Y
+2760735,28474,NC(CCC(O)=O)C#N,SMILES,1D,N,Y
+2760738,28475,BAXHHWZKQZIJID-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760737,28475,""InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)"",InChI,1D,N,Y
+2760739,28475,ONC(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2760742,28479,""InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1"",InChI,1D,N,Y
+2760741,28479,OUYCCCASQSFEME-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2760740,28479,N[C@H](Cc1ccc(O)cc1)C(O)=O,SMILES,1D,N,Y
+2760744,28480,PYMYPHUHKUWMLA-YUPRTTJUSA-N,InChIKey,1D,N,Y
+2760745,28480,C([C@H](O)[C@H](O)[C@@H](O)CO)=O,SMILES,1D,N,Y
+2760743,28480,""InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1"",InChI,1D,N,Y
+2760746,28484,""InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)"",InChI,1D,N,Y
+2759415,15760,NCCc1ccc(O)cc1,SMILES,1D,N,Y
+2759416,15760,""InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2"",InChI,1D,N,Y
+2759420,15767,InChI=1S/CH2Cl2/c2-1-3/h1H2,InChI,1D,N,Y
+2759418,15767,YMWUJEATGCHHMB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759492,16010,""InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2759497,16019,""InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3"",InChI,1D,N,Y
+2759495,16019,ASUAYTHWZCLXAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759496,16019,CC(C)=CCO,SMILES,1D,N,Y
+2759500,16039,HAEJPQIATWHALX-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2759499,16039,""InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2759498,16039,O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2759502,16040,OPTASPLRGRRNAP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759501,16040,""InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)"",InChI,1D,N,Y
+2759503,16040,Nc1cc[nH]c(=O)n1,SMILES,1D,N,Y
+2759504,16064,KYQCXUMVJGMDNG-SHUUEZRQSA-M,InChIKey,1D,N,Y
+2759506,16064,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2759505,16064,""InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1"",InChI,1D,N,Y
+2759508,16070,OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759507,16070,MPCAJMNYNOGXPB-SLPGGIOYSA-N,InChIKey,1D,N,Y
+2759509,16070,""InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1"",InChI,1D,N,Y
+2759511,16084,""InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1"",InChI,1D,N,Y
+2759510,16084,BGWGXPAPYGQALX-ARQDHWQXSA-N,InChIKey,1D,N,Y
+2759512,16084,OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759711,16859,COC(=O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2759713,16866,RGCKGOZRHPZPFP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759714,16866,Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O,SMILES,1D,N,Y
+2759715,16866,""InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H"",InChI,1D,N,Y
+2759716,16875,YFTGOBNOJKXZJC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759718,16875,Oc1cc2cc([nH]c2cc1O)C([O-])=O,SMILES,1D,N,Y
+2759717,16875,""InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1"",InChI,1D,N,Y
+2759719,16878,""InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1"",InChI,1D,N,Y
+2759720,16878,FCVIHFVSXHOPSW-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2759721,16878,CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2759722,16887,""InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2"",InChI,1D,N,Y
+2759724,16887,OCCC#Cc1ccc(s1)-c1cccs1,SMILES,1D,N,Y
+2759723,16887,ASKPCVROMAYWEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759727,16894,OC(=O)C(=O)CS(O)(=O)=O,SMILES,1D,N,Y
+2759726,16894,""InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)"",InChI,1D,N,Y
+2759725,16894,BUTHMSUEBYPMKJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759730,16897,[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2759728,16897,NGHMDNPXVRFFGS-IUYQGCFVSA-L,InChIKey,1D,N,Y
+2759729,16897,""InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1"",InChI,1D,N,Y
+2759731,16945,RTWVXIIKUFSDJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759732,16945,OC1CC(=O)c2c(O)cc(O)cc2C1,SMILES,1D,N,Y
+2759733,16945,""InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2"",InChI,1D,N,Y
+2759736,16947,""InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3"",InChI,1D,N,Y
+2759734,16947,KRKNYBCHXYNGOX-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2759735,16947,OC(CC([O-])=O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2759738,16955,C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2759737,16955,""InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1"",InChI,1D,N,Y
+2759739,16955,PNHLMHWWFOPQLK-BKUUWRAGSA-N,InChIKey,1D,N,Y
+2759740,16958,NCCC(O)=O,SMILES,1D,N,Y
+2759741,16958,""InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)"",InChI,1D,N,Y
+2759742,16958,UCMIRNVEIXFBKS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759743,16970,C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2759745,16970,""InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1"",InChI,1D,N,Y
+2759744,16970,OJZCATPXPWFLHF-DNMPHPEFSA-N,InChIKey,1D,N,Y
+2759746,17002,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2759748,17037,[H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C/C,SMILES,1D,N,Y
+2759749,17037,WKWHYFHGTWZCLM-KGZWXYIYSA-N,InChIKey,1D,N,Y
+2759747,17037,""InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/b13-3-,17-12-/t16-,19-/m0/s1"",InChI,1D,N,Y
+2759752,17039,[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759750,17039,JBQGSJDKHSBLDG-MBMOQRBOSA-N,InChIKey,1D,N,Y
+2759751,17039,""InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1"",InChI,1D,N,Y
+2759753,17049,[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC([*])=O,SMILES,1D,N,Y
+2759754,17051,InChI=1S/FH/h1H/p-1,InChI,1D,N,Y
+2759756,17051,KRHYYFGTRYWZRS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759755,17051,[F-],SMILES,1D,N,Y
+2759757,17052,QYOJSKGCWNAKGW-PBXRRBTRSA-N,InChIKey,1D,N,Y
+2759759,17052,O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2759758,17052,""InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1"",InChI,1D,N,Y
+2759760,17057,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759761,17057,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1"",InChI,1D,N,Y
+2759762,17057,GUBGYTABKSRVRQ-CUHNMECISA-N,InChIKey,1D,N,Y
+2759764,17065,Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2759765,17065,WCPTXJJVVDAEMW-XVFCMESISA-N,InChIKey,1D,N,Y
+2759763,17065,""InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2759767,17072,""InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1"",InChI,1D,N,Y
+2759768,17072,NC(=N)N[C@@H](CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2759766,17072,VVHOUVWJCQOYGG-REOHCLBHSA-N,InChIKey,1D,N,Y
+2759771,17073,""InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1"",InChI,1D,N,Y
+2759770,17073,[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12,SMILES,1D,N,Y
+2759769,17073,ZWPWSXGBDMGKKS-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2760603,28063,Cc1ccccc1C,SMILES,1D,N,Y
+2760602,28063,""InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3"",InChI,1D,N,Y
+2760604,28063,CTQNGGLPUBDAKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760607,28068,CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2760606,28068,BIWLELKAFXRPDE-WTXAYMOSSA-N,InChIKey,1D,N,Y
+2760605,28068,""InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+"",InChI,1D,N,Y
+2760609,28080,""InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-"",InChI,1D,N,Y
+2760610,28080,O\C(=C/C=C/C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2760608,28080,JBEBGTMCZIGUTK-TZFCGSKZSA-L,InChIKey,1D,N,Y
+2760611,28088,""InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H"",InChI,1D,N,Y
+2760613,28088,TZBJGXHYKVUXJN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760612,28088,OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O,SMILES,1D,N,Y
+2760614,28094,OCC(Cl)(Cl)Cl,SMILES,1D,N,Y
+2760615,28094,KPWDGTGXUYRARH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760616,28094,""InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2"",InChI,1D,N,Y
+2760618,28099,""InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1"",InChI,1D,N,Y
+2760617,28099,CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1,SMILES,1D,N,Y
+2760619,28099,PRFXRIUZNKLRHM-HKVRTXJWSA-N,InChIKey,1D,N,Y
+2760622,28101,NPDTUDWGJMBVEP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760621,28101,""InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)"",InChI,1D,N,Y
+2760620,28101,CC(=O)NCCCNCCCCNCCCNC(C)=O,SMILES,1D,N,Y
+2760625,28116,ARBHXJXXVVHMET-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760624,28116,OC(=O)C(CCCNC(=N)N)=O,SMILES,1D,N,Y
+2760623,28116,""InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)"",InChI,1D,N,Y
+2760628,28119,HGUFODBRKLSHSI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760626,28119,InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,InChI,1D,N,Y
+2760627,28119,Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,SMILES,1D,N,Y
+2760634,28130,TUXFWOHFPFBNEJ-GJGHEGAFSA-N,InChIKey,1D,N,Y
+2760632,28130,CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O,SMILES,1D,N,Y
+2760633,28130,""InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1"",InChI,1D,N,Y
+2760636,28131,""InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1"",InChI,1D,N,Y
+2760635,28131,CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O,SMILES,1D,N,Y
+2760637,28131,TZSJGZGYQDNRRX-VCEDRBFZSA-N,InChIKey,1D,N,Y
+2760639,28142,""InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H"",InChI,1D,N,Y
+2760640,28142,OC(O)C(Cl)(Cl)Cl,SMILES,1D,N,Y
+2760638,28142,RNFNDJAIBTYOQL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760642,28147,""InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1"",InChI,1D,N,Y
+2760643,28147,RLGSXXMFPPOROB-JOYMZIHVSA-N,InChIKey,1D,N,Y
+2760641,28147,CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2NC(C)=O)[C@@H]1O,SMILES,1D,N,Y
+2760647,28164,PRYIJAGAEJZDBO-DTLXENBRSA-N,InChIKey,1D,N,Y
+2760649,28164,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2760648,28164,""InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1"",InChI,1D,N,Y
+2760650,28175,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2760653,28211,[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O,SMILES,1D,N,Y
+2760651,28211,KSBJAONOPKRVRR-YTJHIPEWSA-N,InChIKey,1D,N,Y
+2759514,16098,""InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1"",InChI,1D,N,Y
+2759513,16098,[H]C(=O)\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O,SMILES,1D,N,Y
+2759515,16098,FNEGJFDTWWXQES-QTWONPPNSA-N,InChIKey,1D,N,Y
+2759517,16116,Cc1ccc(C(O)=O)c(N)c1O,SMILES,1D,N,Y
+2759516,16116,OYZONAXDAWHDMN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759518,16116,""InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)"",InChI,1D,N,Y
+2759520,16120,""InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1"",InChI,1D,N,Y
+2759521,16120,VBKPPDYGFUZOAJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759519,16120,[H]C(=O)CCCC([O-])=O,SMILES,1D,N,Y
+2759522,16141,UFPHFKCTOZIAFY-RDQGWRCRSA-N,InChIKey,1D,N,Y
+2759523,16141,""InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+"",InChI,1D,N,Y
+2759773,17082,""InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1"",InChI,1D,N,Y
+2759774,17082,OYIFNHCXNCRBQI-BYPYZUCNSA-L,InChIKey,1D,N,Y
+2759772,17082,N[C@@H](CCCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2759775,17087,[*]C([*])=O,SMILES,1D,N,Y
+2759778,17090,""InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1"",InChI,1D,N,Y
+2759777,17090,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2759776,17090,RVCNKTPCHZNAAO-UZDKSQMHSA-N,InChIKey,1D,N,Y
+2759781,17110,LXQDZCCPYLOHOJ-CDRYSYESSA-N,InChIKey,1D,N,Y
+2759780,17110,NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759779,17110,""InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6-"",InChI,1D,N,Y
+2759783,17120,""InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1"",InChI,1D,N,Y
+2759784,17120,FUZZWVXGSFPDMH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759782,17120,CCCCCC([O-])=O,SMILES,1D,N,Y
+2759786,17128,[O-]C(=O)CCCCC([O-])=O,SMILES,1D,N,Y
+2759785,17128,""InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2759787,17128,WNLRTRBMVRJNCN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2759789,17131,""InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)"",InChI,1D,N,Y
+2759788,17131,OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1,SMILES,1D,N,Y
+2759790,17131,TZPLBTUUWSVGCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759791,17136,VYGYXAIGQZWAQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759792,17136,C1=CC=C(C2=C1C(C=C(C2=O)O)=O)O,SMILES,1D,N,Y
+2759793,17136,""InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H"",InChI,1D,N,Y
+2759796,17137,OS([O-])=O,SMILES,1D,N,Y
+2759795,17137,LSNNMFCWUKXFEE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759794,17137,""InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1"",InChI,1D,N,Y
+2759797,17140,ZAQJHHRNXZUBTE-WUJLRWPWSA-N,InChIKey,1D,N,Y
+2759799,17140,C(O)C(=O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2759798,17140,""InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1"",InChI,1D,N,Y
+2759802,17172,""InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2759800,17172,Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1,SMILES,1D,N,Y
+2759801,17172,YKBGVTZYEHREMT-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2759806,17199,OC(=O)c1cc(O)c(O)cc1C(O)=O,SMILES,1D,N,Y
+2759804,17199,""InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2759805,17199,YZBCICVNBHNLTK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759808,17207,""InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2759809,17207,OC(=O)CCC(=C)C(O)=O,SMILES,1D,N,Y
+2759807,17207,CWNNYYIZGGDCHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759811,17211,""InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+"",InChI,1D,N,Y
+2759812,17211,GVVPGTZRZFNKDS-JXMROGBWSA-N,InChIKey,1D,N,Y
+2759810,17211,CC(C)=CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2759814,17236,[H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O,SMILES,1D,N,Y
+2759815,17236,""InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)"",InChI,1D,N,Y
+2759813,17236,KGLCZTRXNNGESL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759816,17240,C(C(CC([O-])=O)=C)([O-])=O,SMILES,1D,N,Y
+2759817,17240,LVHBHZANLOWSRM-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2759818,17240,""InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2"",InChI,1D,N,Y
+2759821,17245,[C-]#[O+],SMILES,1D,N,Y
+2759820,17245,InChI=1S/CO/c1-2,InChI,1D,N,Y
+2759819,17245,UGFAIRIUMAVXCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759824,17269,MJURCEOLOMHLAX-ZRDIBKRKSA-N,InChIKey,1D,N,Y
+2759822,17269,""InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+"",InChI,1D,N,Y
+2759823,17269,[H]C(=O)O\C=C(/C)CCC1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2759827,17277,PFMVORMCVGOQKR-XEKCPOMLSA-N,InChIKey,1D,N,Y
+2759825,17277,C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759826,17277,""InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1"",InChI,1D,N,Y
+2759829,17289,QJPWUUJVYOJNMH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759830,17289,NC1CCOC1=O,SMILES,1D,N,Y
+2759828,17289,""InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2"",InChI,1D,N,Y
+2759831,17302,XGQJZNCFDLXSIJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759832,17302,[H]C(=O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2759833,17302,""InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3"",InChI,1D,N,Y
+2759834,17305,""InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m0/s1"",InChI,1D,N,Y
+2759835,17305,QUURPCHWPQNNGL-OKKQSCSOSA-N,InChIKey,1D,N,Y
+2759836,17305,O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2759838,17331,[O-]C(=O)c1ccccc1NC(=O)c1ccccc1,SMILES,1D,N,Y
+2760493,27590,OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760492,27590,""InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1"",InChI,1D,N,Y
+2760497,27594,OKTJSMMVPCPJKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760495,27594,[C],SMILES,1D,N,Y
+2760496,27594,InChI=1S/C,InChI,1D,N,Y
+2760498,27630,CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O,SMILES,1D,N,Y
+2760500,27630,OUPXZNRNMLYOGK-FNFWWFRLSA-N,InChIKey,1D,N,Y
+2760499,27630,""InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1"",InChI,1D,N,Y
+2760501,27636,OC[C@H](O)[*],SMILES,1D,N,Y
+2760503,27645,RZMOCWAVIGQAOB-DIRLFQLBSA-N,InChIKey,1D,N,Y
+2760502,27645,C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2760504,27645,""InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1"",InChI,1D,N,Y
+2760505,27671,""InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+"",InChI,1D,N,Y
+2760506,27671,TXXHDPDFNKHHGW-HSFFGMMNSA-N,InChIKey,1D,N,Y
+2760507,27671,OC(=O)\C=C\C=C/C(O)=O,SMILES,1D,N,Y
+2760509,27689,""InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1"",InChI,1D,N,Y
+2760508,27689,CCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2760510,27689,GHVNFZFCNZKVNT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760512,27690,CC(=O)Nc1nnc(s1)S(N)(=O)=O,SMILES,1D,N,Y
+2760513,27690,""InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)"",InChI,1D,N,Y
+2760511,27690,BZKPWHYZMXOIDC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760516,27702,ABXZOXDTHTTZJW-GFCCVEGCSA-N,InChIKey,1D,N,Y
+2760515,27702,""InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1"",InChI,1D,N,Y
+2760514,27702,Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O,SMILES,1D,N,Y
+2760517,27711,C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O,SMILES,1D,N,Y
+2760518,27711,""InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1"",InChI,1D,N,Y
+2760519,27711,KJHZYYJBHKAUHS-NXWQJPGNSA-N,InChIKey,1D,N,Y
+2760520,27730,CC[C@@H](C)[C@@H](N)C(O)=O,SMILES,1D,N,Y
+2760521,27730,AGPKZVBTJJNPAG-RFZPGFLSSA-N,InChIKey,1D,N,Y
+2760522,27730,""InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1"",InChI,1D,N,Y
+2760523,27735,[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2760524,27735,BLKFNHOCHNCLII-GHVQHMAVSA-N,InChIKey,1D,N,Y
+2760525,27735,""InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1"",InChI,1D,N,Y
+2760526,27773,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*],SMILES,1D,N,Y
+2760528,27787,""InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+"",InChI,1D,N,Y
+2760529,27787,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2760527,27787,YVLPJIGOMTXXLP-BHLJUDRVSA-N,InChIKey,1D,N,Y
+2760532,27826,OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760530,27826,""InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1"",InChI,1D,N,Y
+2760531,27826,NVLTYOJHPBMILU-YOVYLDAJSA-N,InChIKey,1D,N,Y
+2760535,27828,OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760534,27828,""InChI=1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1"",InChI,1D,N,Y
+2760533,27828,HGKMWYVYIMDKCV-VYNVVFCLSA-N,InChIKey,1D,N,Y
+2760538,27837,N#Cc1ccccn1,SMILES,1D,N,Y
+2760536,27837,InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H,InChI,1D,N,Y
+2760537,27837,FFNVQNRYTPFDDP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760539,27844,""InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2760541,27844,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12,SMILES,1D,N,Y
+2760540,27844,KMYWVDDIPVNLME-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2760542,27847,IC1=CC(C[C@@H](C(O)=O)N)=CC=C1O,SMILES,1D,N,Y
+2760544,27847,""InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1"",InChI,1D,N,Y
+2760543,27847,UQTZMGFTRHFAAM-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2760545,27865,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(C(C)C)=C/C,SMILES,1D,N,Y
+2759524,16141,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O,SMILES,1D,N,Y
+2759527,16143,""InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-"",InChI,1D,N,Y
+2759525,16143,LQSANMIGNWXLNF-CDRYSYESSA-N,InChIKey,1D,N,Y
+2759526,16143,NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759531,16147,[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H],SMILES,1D,N,Y
+2759532,16147,MNCVVTFLNVITRD-RLFCDOPRSA-N,InChIKey,1D,N,Y
+2759533,16147,""InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1"",InChI,1D,N,Y
+2759535,16151,VMUXSMXIQBNMGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759837,17331,WXVLIIDDWFGYCV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759839,17331,""InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1"",InChI,1D,N,Y
+2759841,17349,""InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1"",InChI,1D,N,Y
+2759840,17349,SWBKYDXMQNCIAW-ZQPYBXQSSA-N,InChIKey,1D,N,Y
+2759842,17349,[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C,SMILES,1D,N,Y
+2759844,17351,OYHQOLUKZRVURQ-HZJYTTRNSA-N,InChIKey,1D,N,Y
+2759843,17351,CCCCC\C=C/C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2759845,17351,""InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-"",InChI,1D,N,Y
+2759847,17362,c1ccc2ncccc2c1,SMILES,1D,N,Y
+2759846,17362,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,InChI,1D,N,Y
+2759848,17362,SMWDFEZZVXVKRB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759853,17405,HXACOUQIXZGNBF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759852,17405,""InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2759854,17405,Cc1ncc(CO)c(C(O)=O)c1O,SMILES,1D,N,Y
+2759857,17407,VWFJDQUYCIWHTN-YFVJMOTDSA-N,InChIKey,1D,N,Y
+2759855,17407,""InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+"",InChI,1D,N,Y
+2759856,17407,CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2759859,17409,OCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2759858,17409,YJCJVMMDTBEITC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759860,17409,""InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)"",InChI,1D,N,Y
+2759862,17410,""InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)"",InChI,1D,N,Y
+2759861,17410,Oc1nc(O)c2nc(O)c(O)nc2n1,SMILES,1D,N,Y
+2759863,17410,MVKRISPIRVEPFM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759866,17425,RHTAIKJZSXNELN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759867,17425,""InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1"",InChI,1D,N,Y
+2759865,17425,[O-]C(=O)C1=NCCC1,SMILES,1D,N,Y
+2759869,17431,""InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)"",InChI,1D,N,Y
+2759868,17431,QYPPJABKJHAVHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759870,17431,NCCCCNC(N)=N,SMILES,1D,N,Y
+2759873,17433,""InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1"",InChI,1D,N,Y
+2759872,17433,Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1,SMILES,1D,N,Y
+2759871,17433,WYROLENTHWJFLR-ACLDMZEESA-N,InChIKey,1D,N,Y
+2759874,17434,C[S+](C)C,SMILES,1D,N,Y
+2759876,17434,NRZWQKGABZFFKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759875,17434,InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1,InChI,1D,N,Y
+2759879,17442,""InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)"",InChI,1D,N,Y
+2759878,17442,Nc1ccccc1C(=O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2759877,17442,CAOVWYZQMPNAFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759880,17454,DRDCJEIZVLVWNC-BHELSUTKSA-N,InChIKey,1D,N,Y
+2759881,17454,""InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1"",InChI,1D,N,Y
+2759882,17454,C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759885,17459,""InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2759884,17459,FBPFZTCFMRRESA-ZXXMMSQZSA-N,InChIKey,1D,N,Y
+2759883,17459,OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2759886,17467,""InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15-"",InChI,1D,N,Y
+2759888,17467,AVLLFBZLCFQWSX-ICFOKQHNSA-N,InChIKey,1D,N,Y
+2759887,17467,CN(C)c1ccc(cc1)\N=[N+](/[O-])c1ccccc1,SMILES,1D,N,Y
+2759890,17469,""InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t10-,12-,13-,16-/m1/s1"",InChI,1D,N,Y
+2759891,17469,VRPRDYILQKJWNN-XNIJJKJLSA-N,InChIKey,1D,N,Y
+2759889,17469,P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(NC4=C(C=CC=C4)C(O)=O)(=O)O,SMILES,1D,N,Y
+2759893,17474,JKKFKPJIXZFSSB-CBZIJGRNSA-N,InChIKey,1D,N,Y
+2759894,17474,[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21,SMILES,1D,N,Y
+2759892,17474,""InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1"",InChI,1D,N,Y
+2759895,17478,[H]C([*])=O,SMILES,1D,N,Y
+2759897,17488,""InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3"",InChI,1D,N,Y
+2759898,17488,RODXRVNMMDRFIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759896,17488,COc1cc2ccc(=O)oc2cc1O,SMILES,1D,N,Y
+2759899,17503,[O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O,SMILES,1D,N,Y
+2759900,17504,C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O,SMILES,1D,N,Y
+2759902,17508,TYPRWJJYCBNAQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760747,28484,GWYFCOCPABKNJV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760748,28484,CC(C)CC(O)=O,SMILES,1D,N,Y
+2760750,28492,GOMAEJQBTWAPAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760749,28492,""InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)"",InChI,1D,N,Y
+2760751,28492,CC1C(=O)NC(=O)NC1=O,SMILES,1D,N,Y
+2760752,28522,BAMBWCGEVIAQBF-CITAKDKDSA-N,InChIKey,1D,N,Y
+2760754,28522,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO,SMILES,1D,N,Y
+2760753,28522,""InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2760756,28533,[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2760757,28533,QWTJBRPOHKIMDT-MVFHLHSISA-N,InChIKey,1D,N,Y
+2760755,28533,""InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1"",InChI,1D,N,Y
+2760759,28536,OC1C(=O)Nc2ccccc12,SMILES,1D,N,Y
+2760758,28536,""InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)"",InChI,1D,N,Y
+2760760,28536,SGZFJWQQBHYNNF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760763,28537,""InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+"",InChI,1D,N,Y
+2760762,28537,QHNVWXUULMZJKD-OVSJKPMPSA-N,InChIKey,1D,N,Y
+2760761,28537,CC(\C=C\C=C(C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O,SMILES,1D,N,Y
+2760765,28553,NC(C[Se][Se]CC(N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760764,28553,""InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2760766,28553,JULROCUWKLNBSN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760769,28563,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1"",InChI,1D,N,Y
+2760768,28563,WQZGKKKJIJFFOK-RWOPYEJCSA-N,InChIKey,1D,N,Y
+2760767,28563,OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760771,28573,""InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2760770,28573,ATVGTMKWKDUCMS-JWBYWSJJSA-N,InChIKey,1D,N,Y
+2760772,28573,CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2760773,28607,""InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)"",InChI,1D,N,Y
+2760774,28607,Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O,SMILES,1D,N,Y
+2760775,28607,WIUGGJKHYQIGNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760778,28616,NC(O)=O,SMILES,1D,N,Y
+2760776,28616,""InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)"",InChI,1D,N,Y
+2760777,28616,KXDHJXZQYSOELW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760780,28619,""InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)"",InChI,1D,N,Y
+2760781,28619,NC(=O)C=C,SMILES,1D,N,Y
+2760779,28619,HRPVXLWXLXDGHG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760782,28621,""InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2"",InChI,1D,N,Y
+2760783,28621,OCCN(CCO)CCO,SMILES,1D,N,Y
+2760784,28621,GSEJCLTVZPLZKY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760785,28627,OFAUAWIRDOCHFP-PDBXOOCHSA-N,InChIKey,1D,N,Y
+2760787,28627,CC\C=C/C\C=C/C\C=C/CCO,SMILES,1D,N,Y
+2760786,28627,""InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-"",InChI,1D,N,Y
+2760790,28631,XMIIGOLPHOKFCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760789,28631,""InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)"",InChI,1D,N,Y
+2760788,28631,OC(=O)CCc1ccccc1,SMILES,1D,N,Y
+2760791,28648,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2760794,28676,GUBGYTABKSRVRQ-MFRLZQSSSA-N,InChIKey,1D,N,Y
+2760792,28676,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760793,28676,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1"",InChI,1D,N,Y
+2760795,28699,OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1,SMILES,1D,N,Y
+2760796,28699,""InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1"",InChI,1D,N,Y
+2760797,28699,PZJOIILIPTVGFU-UWTATZPHSA-N,InChIKey,1D,N,Y
+2760798,28711,COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O,SMILES,1D,N,Y
+2760800,28711,RLVSEUWSBSQQOE-NSUIJKAQSA-N,InChIKey,1D,N,Y
+2759536,16151,O=C1CCc2ccccc2O1,SMILES,1D,N,Y
+2759534,16151,""InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2"",InChI,1D,N,Y
+2759538,16155,O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2759537,16155,""InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+"",InChI,1D,N,Y
+2759539,16155,ZAWIXNGTTZTBKV-JMVOWJSSSA-N,InChIKey,1D,N,Y
+2759540,16160,N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2759903,17508,OC(=O)c1cc(O)c2ccc(O)c(O)c2n1,SMILES,1D,N,Y
+2759901,17508,""InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)"",InChI,1D,N,Y
+2759905,17512,ZUPSABSQBFCIOU-IBVRSMRASA-N,InChIKey,1D,N,Y
+2759906,17512,""InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1"",InChI,1D,N,Y
+2759904,17512,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759908,17540,HOVAGTYPODGVJG-VOQCIKJUSA-N,InChIKey,1D,N,Y
+2759909,17540,""InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1"",InChI,1D,N,Y
+2759907,17540,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759910,17553,NCCOP(O)(O)=O,SMILES,1D,N,Y
+2759911,17553,""InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)"",InChI,1D,N,Y
+2759912,17553,SUHOOTKUPISOBE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759915,17558,""InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1"",InChI,1D,N,Y
+2759913,17558,C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759914,17558,OXGUCUVFOIWWQJ-HQBVPOQASA-N,InChIKey,1D,N,Y
+2759916,17572,""InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2759917,17572,NCCCC(=O)C([O-])=O,SMILES,1D,N,Y
+2759918,17572,BWHGMFYTDQEALD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759920,17575,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2759921,17575,IQFWYNFDWRYSRA-BLELIYKESA-N,InChIKey,1D,N,Y
+2759919,17575,""InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1"",InChI,1D,N,Y
+2759922,17579,""InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+"",InChI,1D,N,Y
+2759923,17579,OENHQHLEOONYIE-JLTXGRSLSA-N,InChIKey,1D,N,Y
+2759924,17579,CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2759926,17580,""InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3"",InChI,1D,N,Y
+2759925,17580,CC(C)=CCCC(C)(O)C=C,SMILES,1D,N,Y
+2759927,17580,CDOSHBSSFJOMGT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759928,17586,JYKWMJBUIXNJOG-QEWSFFBISA-N,InChIKey,1D,N,Y
+2759930,17586,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O,SMILES,1D,N,Y
+2759929,17586,""InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24-,29+/m0/s1"",InChI,1D,N,Y
+2759931,17598,BQJRUJTZSGYBEZ-YVQNUNKESA-N,InChIKey,1D,N,Y
+2759932,17598,[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C,SMILES,1D,N,Y
+2759933,17598,""InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1"",InChI,1D,N,Y
+2759935,17611,""InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2"",InChI,1D,N,Y
+2759934,17611,TWEVQGUWCLBRMJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759936,17611,OC1CCCC(=O)C1,SMILES,1D,N,Y
+2759938,17613,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2759937,17613,""InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+"",InChI,1D,N,Y
+2759939,17613,LSJLEXWXRKTZAJ-YUIIPXGZSA-N,InChIKey,1D,N,Y
+2759943,17627,CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2,SMILES,1D,N,Y
+2759946,17646,CC(O)(CC=O)CC(O)=O,SMILES,1D,N,Y
+2759945,17646,""InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2759944,17646,CWCYSIIDJAVQSK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759947,17665,NBSCHQHZLSJFNQ-DVKNGEFBSA-N,InChIKey,1D,N,Y
+2759948,17665,O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2759949,17665,""InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2759951,17677,""InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2759950,17677,Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2759952,17677,PCDQPRRSZKQHHS-XVFCMESISA-N,InChIKey,1D,N,Y
+2759954,17678,COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O,SMILES,1D,N,Y
+2759953,17678,XKHHKXCBFHUOHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759955,17678,""InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3"",InChI,1D,N,Y
+2759957,17682,ISAOCJYIOMOJEB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759956,17682,""InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H"",InChI,1D,N,Y
+2760652,28211,""InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1"",InChI,1D,N,Y
+2760654,28212,""InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)"",InChI,1D,N,Y
+2760655,28212,CC(C)Nc1nc(N)nc(Cl)n1,SMILES,1D,N,Y
+2760656,28212,DFWFIQKMSFGDCQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760659,28215,""InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1"",InChI,1D,N,Y
+2760657,28215,OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760658,28215,ZOEXTKFPTHFWDY-PQFOCHFESA-O,InChIKey,1D,N,Y
+2760661,28220,JJJLAXLRPLCXNT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760660,28220,""InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)"",InChI,1D,N,Y
+2760662,28220,CNCCCC(=O)c1ccc(O)nc1O,SMILES,1D,N,Y
+2760663,28229,""InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2760665,28229,C(NC(=N)NC)CC[C@@H](C(=O)O)N,SMILES,1D,N,Y
+2760664,28229,NTNWOCRCBQPEKQ-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2760669,28272,OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2760670,28272,HMFHBZSHGGEWLO-KLVWXMOXSA-N,InChIKey,1D,N,Y
+2760671,28272,""InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1"",InChI,1D,N,Y
+2760673,28295,N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760674,28295,DTFAJAKTSMLKAT-JDCCYXBGSA-N,InChIKey,1D,N,Y
+2760672,28295,""InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-"",InChI,1D,N,Y
+2760677,28315,O=c1[nH]c2[nH]ncc2c(=O)[nH]1,SMILES,1D,N,Y
+2760675,28315,""InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)"",InChI,1D,N,Y
+2760676,28315,HXNFUBHNUDHIGC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760680,28322,CCC[C@H]1CCCCN1,SMILES,1D,N,Y
+2760679,28322,""InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1"",InChI,1D,N,Y
+2760678,28322,NDNUANOUGZGEPO-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2760683,28327,""InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1"",InChI,1D,N,Y
+2760682,28327,DLIKSSGEMUFQOK-SFTVRKLSSA-N,InChIKey,1D,N,Y
+2760681,28327,OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760685,28358,""InChI=1S/2C3H6O3/c2*1-2(4)3(5)6/h2*2,4H,1H3,(H,5,6)/t2*2-/m10/s1"",InChI,1D,N,Y
+2760686,28358,C(=O)([C@@H](O)C)O.C(=O)([C@H](O)C)O,SMILES,1D,N,Y
+2760684,28358,KVZLHPXEUGJPAH-QNDGGIRCSA-N,InChIKey,1D,N,Y
+2760687,28366,QWYNFKKVBDGBLL-KFWZAFQTSA-N,InChIKey,1D,N,Y
+2760689,28366,""InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1"",InChI,1D,N,Y
+2760688,28366,[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C,SMILES,1D,N,Y
+2760691,28371,KUTXFBIHPWIDJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760692,28371,""InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3"",InChI,1D,N,Y
+2760690,28371,CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O,SMILES,1D,N,Y
+2760695,28373,""InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1"",InChI,1D,N,Y
+2760693,28373,[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1,SMILES,1D,N,Y
+2760694,28373,VRDSLDHRGHMDAC-KDCJLTIJSA-N,InChIKey,1D,N,Y
+2760698,28375,C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2760696,28375,""InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1"",InChI,1D,N,Y
+2760697,28375,MXOBHOLDACULIR-YSYAIHBFSA-N,InChIKey,1D,N,Y
+2760701,28387,""InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1"",InChI,1D,N,Y
+2760702,28387,CCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2760700,28387,BNPQDIKRZDRREL-GQUYLXGASA-N,InChIKey,1D,N,Y
+2760704,28389,""InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1"",InChI,1D,N,Y
+2759958,17682,OC(C(=O)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2759961,17738,""InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1"",InChI,1D,N,Y
+2759959,17738,MOIJYNHJLPUMNX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759960,17738,CNC(=O)CCC(=O)C([O-])=O,SMILES,1D,N,Y
+2759963,17767,""InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1"",InChI,1D,N,Y
+2759962,17767,RGHNJXZEOKUKBD-MBMOQRBOSA-M,InChIKey,1D,N,Y
+2759964,17767,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O,SMILES,1D,N,Y
+2759965,17780,N[C@H](C(=O)O)CC=1C2=C(NC1)C=CC(=C2)O,SMILES,1D,N,Y
+2759967,17780,""InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1"",InChI,1D,N,Y
+2759966,17780,LDCYZAJDBXYCGN-VIFPVBQESA-N,InChIKey,1D,N,Y
+2759970,17789,JPXUJRDPZQUCNV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759968,17789,COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12,SMILES,1D,N,Y
+2759969,17789,""InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3"",InChI,1D,N,Y
+2759974,17808,JPXZQMKKFWMMGK-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2759976,17808,""InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2759975,17808,O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2759978,17814,""InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1"",InChI,1D,N,Y
+2759977,17814,OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759979,17814,NGFMICBWJRZIBI-UJPOAAIJSA-N,InChIKey,1D,N,Y
+2759980,17815,OC[C@@H](COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2759983,17822,MTCFGRXMJLQNBG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759981,17822,NC(CO)C(O)=O,SMILES,1D,N,Y
+2759982,17822,""InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)"",InChI,1D,N,Y
+2759985,17840,""InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H"",InChI,1D,N,Y
+2759984,17840,Oc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2759986,17840,PCKPVGOLPKLUHR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759987,17842,""InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1"",InChI,1D,N,Y
+2759988,17842,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2759989,17842,PHDOXVGRXXAYEB-VJANTYMQSA-N,InChIKey,1D,N,Y
+2759990,17855,[*]C(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2759992,17860,O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2759991,17860,""InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1"",InChI,1D,N,Y
+2759993,17860,OVPRPPOVAXRCED-NQXXGFSBSA-N,InChIKey,1D,N,Y
+2759994,17863,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759996,17863,""InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1"",InChI,1D,N,Y
+2759995,17863,FSICMNGKCHFHGP-ZNLUKOTNSA-N,InChIKey,1D,N,Y
+2759997,17865,BKAJNAXTPSGJCU-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759999,17865,""InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1"",InChI,1D,N,Y
+2759998,17865,CC(C)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2760001,17866,""InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1"",InChI,1D,N,Y
+2760000,17866,Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O,SMILES,1D,N,Y
+2760002,17866,COVFEVWNJUOYRL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760004,17872,VRMXCPVFSJVVCA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760003,17872,OC(=O)c1cc(oc(=O)c1)C(O)=O,SMILES,1D,N,Y
+2760005,17872,""InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2760007,17889,""InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3"",InChI,1D,N,Y
+2760006,17889,Cc1ncc(C=O)c(CO)c1O,SMILES,1D,N,Y
+2760008,17889,GNKXHPULSPWUAK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760009,17890,""InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2"",InChI,1D,N,Y
+2760011,17890,MBBOMCVGYCRMEA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760010,17890,OCCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2760012,17897,""InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1"",InChI,1D,N,Y
+2760014,17897,C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO,SMILES,1D,N,Y
+2760013,17897,QZNPNKJXABGCRC-FUTKDDECSA-N,InChIKey,1D,N,Y
+2760015,17903,JCYPECIVGRXBMO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760017,17903,""InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3"",InChI,1D,N,Y
+2760016,17903,CN(C)c1ccc(cc1)N=Nc1ccccc1,SMILES,1D,N,Y
+2760020,17925,WQZGKKKJIJFFOK-DVKNGEFBSA-N,InChIKey,1D,N,Y
+2760019,17925,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760018,17925,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2758865,3002,KUVIULQEHSCUHY-XYWKZLDCSA-N,InChIKey,1D,N,Y
+2758864,3002,""InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1"",InChI,1D,N,Y
+2758863,3002,[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2758866,3023,""InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3"",InChI,1D,N,Y
+2758867,3023,WHQCHUCQKNIQEC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758868,3023,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,SMILES,1D,N,Y
+2758869,3061,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,SMILES,1D,N,Y
+2758871,3061,UIEATEWHFDRYRU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758870,3061,""InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3"",InChI,1D,N,Y
+2758873,3085,XXRMYXBSBOVVBH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758874,3085,[Cl-].CC(C[N+](C)(C)C)OC(N)=O,SMILES,1D,N,Y
+2758872,3085,""InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H"",InChI,1D,N,Y
+2758876,3093,""InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1"",InChI,1D,N,Y
+2758875,3093,OMFRMAHOUUJSGP-IRHGGOMRSA-N,InChIKey,1D,N,Y
+2758877,3093,Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,SMILES,1D,N,Y
+2758878,3163,ACAAVKGSTVOIQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758879,3163,Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2758880,3163,""InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H"",InChI,1D,N,Y
+2758883,3183,ZDIGNSYAACHWNL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758881,3183,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,SMILES,1D,N,Y
+2758882,3183,""InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3"",InChI,1D,N,Y
+2758884,3223,QWCRAEMEVRGPNT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758885,3223,""InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2"",InChI,1D,N,Y
+2758886,3223,C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O,SMILES,1D,N,Y
+2758888,3241,O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,SMILES,1D,N,Y
+2758887,3241,ZHPWRQIPPNZNML-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758889,3241,""InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)"",InChI,1D,N,Y
+2758891,3314,FATUQANACHZLRT-KMRXSBRUSA-L,InChIKey,1D,N,Y
+2758892,3314,[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,SMILES,1D,N,Y
+2758890,3314,""InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1"",InChI,1D,N,Y
+2758894,3333,XSYCDVWYEVUDKQ-GXRSIYKFSA-N,InChIKey,1D,N,Y
+2758895,3333,CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31,SMILES,1D,N,Y
+2758893,3333,""InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1"",InChI,1D,N,Y
+2758898,3354,""InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1"",InChI,1D,N,Y
+2758896,3354,COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2758897,3354,ACZWIDANLCXHBM-HRCADAONSA-N,InChIKey,1D,N,Y
+2758900,3414,NZDASSHFKWDBBU-KVMCETHSSA-N,InChIKey,1D,N,Y
+2758901,3414,""InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1"",InChI,1D,N,Y
+2758899,3414,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2758902,3438,""InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H"",InChI,1D,N,Y
+2758903,3438,FYBXRCFPOTXTJF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758904,3438,[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12,SMILES,1D,N,Y
+2758907,3490,[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O,SMILES,1D,N,Y
+2758905,3490,BITQGIOJQWZUPL-PBCQUBLHSA-M,InChIKey,1D,N,Y
+2758906,3490,""InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1"",InChI,1D,N,Y
+2758910,3533,DTGZHCFJNDAHEN-OZEXIGSWSA-N,InChIKey,1D,N,Y
+2758909,3533,[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC,SMILES,1D,N,Y
+2758908,3533,""InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1"",InChI,1D,N,Y
+2758911,3534,""InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1"",InChI,1D,N,Y
+2758912,3534,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2758913,3534,ZAIPMKNFIOOWCQ-UEKVPHQBSA-N,InChIKey,1D,N,Y
+2758916,3535,AVGYWQBCYZHHPN-CYJZLJNKSA-N,InChIKey,1D,N,Y
+2758915,3535,O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2758914,3535,""InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1"",InChI,1D,N,Y
+2759419,15767,[H]C([H])(Cl)Cl,SMILES,1D,N,Y
+2760023,17926,""InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1"",InChI,1D,N,Y
+2760022,17926,MYMATQFDUQLSCD-IPUCCYEASA-N,InChIKey,1D,N,Y
+2760021,17926,[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O,SMILES,1D,N,Y
+2760024,17948,O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2760026,17948,""InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1"",InChI,1D,N,Y
+2760025,17948,CXQWRCVTCMQVQX-LSDHHAIUSA-N,InChIKey,1D,N,Y
+2760028,17954,""InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1"",InChI,1D,N,Y
+2760027,17954,VFHNNRXYOUPLDR-XIBIAKPJSA-N,InChIKey,1D,N,Y
+2760029,17954,OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2760032,17963,""InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3"",InChI,1D,N,Y
+2760031,17963,CN1CCC(=CC1)c1ccccc1,SMILES,1D,N,Y
+2760030,17963,PLRACCBDVIHHLZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760034,17981,VZXPDPZARILFQX-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2760033,17981,""InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2760035,17981,CC(=O)OC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2760038,17983,O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2760037,17983,""InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1"",InChI,1D,N,Y
+2760036,17983,DQQDLYVHOTZLOR-OKQNPRBNSA-N,InChIKey,1D,N,Y
+2760041,17990,""InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1"",InChI,1D,N,Y
+2760039,17990,OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760040,17990,HHDMMUWDSFASNB-JZYAIQKZSA-N,InChIKey,1D,N,Y
+2760044,18003,[H]C(=O)\C=C\C(C(O)=O)=C(\O)C(O)=O,SMILES,1D,N,Y
+2760043,18003,QTJJMXJJLLAWNP-OMUGJNSGSA-N,InChIKey,1D,N,Y
+2760042,18003,""InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-"",InChI,1D,N,Y
+2760046,18021,OP(O)(=O)OC(=C)C([O-])=O,SMILES,1D,N,Y
+2760047,18021,DTBNBXWJWCWCIK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760045,18021,""InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1"",InChI,1D,N,Y
+2760049,18030,""InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)"",InChI,1D,N,Y
+2760050,18030,Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O,SMILES,1D,N,Y
+2760048,18030,MUUFJLJGMRBUTO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760051,18036,[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2760052,18036,""InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5"",InChI,1D,N,Y
+2760053,18036,UNXRWKVEANCORM-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2760056,18037,""InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)"",InChI,1D,N,Y
+2760055,18037,CCCCCCCCCC(=O)CC(O)=O,SMILES,1D,N,Y
+2760054,18037,DZHSPYMHDVROSM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760057,18044,[*]C([*])=O,SMILES,1D,N,Y
+2760058,18049,C1CCNCC1,SMILES,1D,N,Y
+2760059,18049,NQRYJNQNLNOLGT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760060,18049,""InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2"",InChI,1D,N,Y
+2760063,18057,""InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1"",InChI,1D,N,Y
+2760061,18057,C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O,SMILES,1D,N,Y
+2760062,18057,MHASSCPGKAMILD-VICVVEARSA-N,InChIKey,1D,N,Y
+2760065,18065,""InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1"",InChI,1D,N,Y
+2760066,18065,XWCFYHBHOFBVIV-JWKOBGCHSA-N,InChIKey,1D,N,Y
+2760064,18065,[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760068,18073,[H][C@@]12O[C@@]3(O)CC(=O)c4c(O)c5[C@@H](C)O[C@H](C)[C@@]6([H])O[C@@]7(O)CC(=O)c8c(O)c([C@@H](C)O[C@@H]1C)c2c1c3c4c(c56)c7c81,SMILES,1D,N,Y
+2760067,18073,HNUPXDLGAHSVEQ-YSPTYUJLSA-N,InChIKey,1D,N,Y
+2760069,18073,""InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1"",InChI,1D,N,Y
+2760071,18080,""InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)"",InChI,1D,N,Y
+2760070,18080,HPEKPJGPWNSAAV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760072,18080,OC(=O)CC1OC(=O)C=C1,SMILES,1D,N,Y
+2760074,18082,""InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1"",InChI,1D,N,Y
+2760075,18082,QJYNZEYHSMRWBK-NIKIMHBISA-N,InChIKey,1D,N,Y
+2760073,18082,Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1,SMILES,1D,N,Y
+2760078,18091,OC(=O)C1CSSC1,SMILES,1D,N,Y
+2758918,3543,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O,SMILES,1D,N,Y
+2758917,3543,LXWBXEWUSAABOA-VXSYNFHWSA-N,InChIKey,1D,N,Y
+2758919,3543,""InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1"",InChI,1D,N,Y
+2758921,3545,""InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1"",InChI,1D,N,Y
+2758920,3545,[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O,SMILES,1D,N,Y
+2758922,3545,VGEOUKPOQQEQSX-OALZAMAHSA-M,InChIKey,1D,N,Y
+2758923,3547,""InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1"",InChI,1D,N,Y
+2758925,3547,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O,SMILES,1D,N,Y
+2758924,3547,RDLPVSKMFDYCOR-UEKVPHQBSA-N,InChIKey,1D,N,Y
+2758928,3619,WEQAYVWKMWHEJO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758927,3619,CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O,SMILES,1D,N,Y
+2758926,3619,""InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3"",InChI,1D,N,Y
+2758930,3638,""InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)"",InChI,1D,N,Y
+2758931,3638,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,SMILES,1D,N,Y
+2758929,3638,WHTVZRBIWZFKQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758932,3699,""InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)"",InChI,1D,N,Y
+2758933,3699,CN\C(NCCSCc1nc[nH]c1C)=N\C#N,SMILES,1D,N,Y
+2758934,3699,AQIXAKUUQRKLND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758937,3757,GJSURZIOUXUGAL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758936,3757,""InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)"",InChI,1D,N,Y
+2758935,3757,Clc1cccc(Cl)c1N=C1NCCN1,SMILES,1D,N,Y
+2758938,3792,CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=Cc6c(CC(O)=O)c(CCC(O)=O)c7CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]59n67)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O,SMILES,1D,N,Y
+2758940,3795,PWLXSVIETQPKMK-WTEINHRPSA-M,InChIKey,1D,N,Y
+2758941,3795,[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O,SMILES,1D,N,Y
+2758939,3795,""InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1"",InChI,1D,N,Y
+2758942,3828,""InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1"",InChI,1D,N,Y
+2758944,3828,[H][C@@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O,SMILES,1D,N,Y
+2758943,3828,YRAQEMCYCSSHJG-LLVKDONJSA-N,InChIKey,1D,N,Y
+2758947,3892,""InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1"",InChI,1D,N,Y
+2758946,3892,CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2758945,3892,IDLFZVILOHSSID-OVLDLUHVSA-N,InChIKey,1D,N,Y
+2758950,3903,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,SMILES,1D,N,Y
+2758949,3903,""InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3"",InChI,1D,N,Y
+2758948,3903,BXNANOICGRISHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758951,3962,""InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+"",InChI,1D,N,Y
+2758953,3962,VFLDPWHFBUODDF-FCXRPNKRSA-N,InChIKey,1D,N,Y
+2758952,3962,COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1,SMILES,1D,N,Y
+2758955,4024,SKYSRIRYMSLOIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758956,4024,""InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3"",InChI,1D,N,Y
+2758954,4024,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,SMILES,1D,N,Y
+2758958,4392,""InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1"",InChI,1D,N,Y
+2758959,4392,[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O,SMILES,1D,N,Y
+2758957,4392,FMTDIUIBLCQGJB-SEYHBJAFSA-N,InChIKey,1D,N,Y
+2758960,4469,KWTSXDURSIMDCE-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2758962,4469,""InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1"",InChI,1D,N,Y
+2758961,4469,C[C@H](N)Cc1ccccc1,SMILES,1D,N,Y
+2758965,4488,""InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2"",InChI,1D,N,Y
+2758963,4488,PFRGXCVKLLPLIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758964,4488,C=CCSSCC=C,SMILES,1D,N,Y
+2758966,4496,""InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2"",InChI,1D,N,Y
+2758968,4496,XAAHAAMILDNBPS-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2758967,4496,[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O,SMILES,1D,N,Y
+2760076,18091,""InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)"",InChI,1D,N,Y
+2760077,18091,AYGMEFRECNWRJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760079,18104,""InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m1/s1"",InChI,1D,N,Y
+2760080,18104,C[C@@H](O)[C@H](O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2760081,18104,FRIWJYNKZPJVRL-QWWZWVQMSA-N,InChIKey,1D,N,Y
+2760082,18107,""InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2760084,18107,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O,SMILES,1D,N,Y
+2760083,18107,UBORTCNDUKBEOP-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2760085,18115,""InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H"",InChI,1D,N,Y
+2760087,18115,HOOOPXDSCKBLFG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760086,18115,OC(C#N)c1ccc(O)cc1,SMILES,1D,N,Y
+2760088,18118,""InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1"",InChI,1D,N,Y
+2760089,18118,OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760090,18118,CUOKHACJLGPRHD-NUNKFHFFSA-N,InChIKey,1D,N,Y
+2760093,18138,NC(=O)NC(N)=O,SMILES,1D,N,Y
+2760092,18138,OHJMTUPIZMNBFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760091,18138,""InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)"",InChI,1D,N,Y
+2760094,18152,IKMDFBPHZNJCSN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760096,18152,Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O,SMILES,1D,N,Y
+2760095,18152,""InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H"",InChI,1D,N,Y
+2760097,18156,""InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2760098,18156,MCKAJXMRULSUKI-UZAAGFTCSA-N,InChIKey,1D,N,Y
+2760099,18156,O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O,SMILES,1D,N,Y
+2760101,18164,""InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1"",InChI,1D,N,Y
+2760100,18164,CGKMKXBKVBXUGK-LFVBFMBRSA-N,InChIKey,1D,N,Y
+2760102,18164,CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2760104,18184,OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,SMILES,1D,N,Y
+2760105,18184,UZLGNJCPGBOQIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760103,18184,""InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)"",InChI,1D,N,Y
+2760106,18187,""InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+"",InChI,1D,N,Y
+2760107,18187,ITPLBNCCPZSWEU-HMMYKYKNSA-N,InChIKey,1D,N,Y
+2760108,18187,CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2760111,18202,FBPFZTCFMRRESA-UNTFVMJOSA-N,InChIKey,1D,N,Y
+2760110,18202,""InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2760109,18202,OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,SMILES,1D,N,Y
+2760113,18225,PUVHMWJJTITUGO-FICORBCRSA-N,InChIKey,1D,N,Y
+2760114,18225,O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O,SMILES,1D,N,Y
+2760112,18225,""InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-"",InChI,1D,N,Y
+2760115,18229,""InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1"",InChI,1D,N,Y
+2760116,18229,[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2760117,18229,NNQIJOYQWYKBOW-JWKOBGCHSA-N,InChIKey,1D,N,Y
+2760118,18231,DJHGAFSJWGLOIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760120,18231,""InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)"",InChI,1D,N,Y
+2760119,18231,O[As](O)(O)=O,SMILES,1D,N,Y
+2760122,18239,CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2760121,18239,FSCYHDCTHRVSKN-GPLVPVLESA-N,InChIKey,1D,N,Y
+2760123,18239,""InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+"",InChI,1D,N,Y
+2760125,18248,InChI=1S/Fe,InChI,1D,N,Y
+2760124,18248,[Fe],SMILES,1D,N,Y
+2760126,18248,XEEYBQQBJWHFJM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760129,18265,""InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)"",InChI,1D,N,Y
+2760127,18265,Nc1nc(O)c2nccnc2n1,SMILES,1D,N,Y
+2760128,18265,HNXQXTQTPAJEJL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760131,18268,""InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1"",InChI,1D,N,Y
+2760130,18268,[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O,SMILES,1D,N,Y
+2760132,18268,UYUXSRADSPPKRZ-SKNVOMKLSA-N,InChIKey,1D,N,Y
+2760134,18277,""InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1"",InChI,1D,N,Y
+2760135,18277,O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O,SMILES,1D,N,Y
+2760133,18277,PMFMJXPRNJUYMB-GWOFURMSSA-K,InChIKey,1D,N,Y
+2760137,18281,""InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1"",InChI,1D,N,Y
+2760136,18281,RXMWXENJQAINCC-DMTCNVIQSA-N,InChIKey,1D,N,Y
+2760138,18281,OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O,SMILES,1D,N,Y
+2760141,18285,UXYJCYXWJGAKQY-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2758970,4515,""InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H"",InChI,1D,N,Y
+2758969,4515,GUBNMFJOJGDCEL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758971,4515,[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,SMILES,1D,N,Y
+2758973,4551,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,SMILES,1D,N,Y
+2758972,4551,""InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1"",InChI,1D,N,Y
+2758974,4551,LTMHDMANZUZIPE-PUGKRICDSA-N,InChIKey,1D,N,Y
+2758976,4591,""InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1"",InChI,1D,N,Y
+2758975,4591,[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)CC[C@@H]1C)[C@H](C)\C=C\[C@H](C)C(C)C,SMILES,1D,N,Y
+2758977,4591,ILYCWAKSDCYMBB-OPCMSESCSA-N,InChIKey,1D,N,Y
+2758979,4630,""InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3"",InChI,1D,N,Y
+2758978,4630,MBNGWHIJMBWFHU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758980,4630,COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1,SMILES,1D,N,Y
+2758982,4670,""InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3"",InChI,1D,N,Y
+2758981,4670,JRWZLRBJNMZMFE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758983,4670,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,SMILES,1D,N,Y
+2758986,4708,""InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)"",InChI,1D,N,Y
+2758984,4708,COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1,SMILES,1D,N,Y
+2758985,4708,RUZYUOTYCVRMRZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758988,4798,CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2758989,4798,""InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+"",InChI,1D,N,Y
+2758987,4798,JRURYQJSLYLRLN-BJMVGYQFSA-N,InChIKey,1D,N,Y
+2758992,4823,NESVMZOPWPCFAU-ZPRCMDFASA-N,InChIKey,1D,N,Y
+2758991,4823,[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34,SMILES,1D,N,Y
+2758990,4823,""InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1"",InChI,1D,N,Y
+2758994,4858,""InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2"",InChI,1D,N,Y
+2758993,4858,CDCHDCWJMGXXRH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2758995,4858,Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1,SMILES,1D,N,Y
+2758998,4911,[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2758996,4911,""InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1"",InChI,1D,N,Y
+2758997,4911,VJJPUSNTGOMMGY-MRVIYFEKSA-N,InChIKey,1D,N,Y
+2759001,5123,""InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2"",InChI,1D,N,Y
+2758999,5123,PLDUPXSUYLZYBN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759000,5123,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,SMILES,1D,N,Y
+2759002,5141,Cc1cn[nH]c1,SMILES,1D,N,Y
+2759003,5141,RIKMMFOAQPJVMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759004,5141,""InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)"",InChI,1D,N,Y
+2759005,5186,""InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1"",InChI,1D,N,Y
+2759006,5186,SJWWTRQNNRNTPU-XJUZQKKNSA-N,InChIKey,1D,N,Y
+2759007,5186,[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,SMILES,1D,N,Y
+2759008,5280,XUBOMFCQGDBHNK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759010,5280,""InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)"",InChI,1D,N,Y
+2759009,5280,COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1,SMILES,1D,N,Y
+2759013,5296,""InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)"",InChI,1D,N,Y
+2759012,5296,Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1,SMILES,1D,N,Y
+2759011,5296,HEMJJKBWTPKOJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759015,5397,XMJFVIGTHMOGNZ-AHMUMSBHSA-M,InChIKey,1D,N,Y
+2759016,5397,""InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2759014,5397,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC=C,SMILES,1D,N,Y
+2759018,5404,GKUMMDFLKGFCKH-AHMUMSBHSA-M,InChIKey,1D,N,Y
+2759019,5404,""InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2759421,15781,GPPYTCRVKHULJH-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2759423,15781,""InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1"",InChI,1D,N,Y
+2759422,15781,C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O,SMILES,1D,N,Y
+2759424,15782,""InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1"",InChI,1D,N,Y
+2759426,15782,GXFAIFRPOKBQRV-GHXCTMGLSA-N,InChIKey,1D,N,Y
+2759425,15782,[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O,SMILES,1D,N,Y
+2759427,15787,""InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/s1"",InChI,1D,N,Y
+2759428,15787,BQKCYOXFBVKBDA-DYNITIQCSA-N,InChIKey,1D,N,Y
+2759429,15787,[H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1,SMILES,1D,N,Y
+2759432,15795,C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(c(O)cc(O)c1-c1c3[C@H](O)[C@@H](C)O[C@H](C)c3c(O)c3c(O)cc(O)cc13)C2=O,SMILES,1D,N,Y
+2759431,15795,""InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1"",InChI,1D,N,Y
+2759430,15795,KLZOEWZFKUESNU-UYFDZFGUSA-N,InChIKey,1D,N,Y
+2759433,15797,[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1,SMILES,1D,N,Y
+2759435,15797,""InChI=1S/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1"",InChI,1D,N,Y
+2759434,15797,GUWSQVZFXHIGLN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2759436,15808,DUAVZCXHIINBQU-ILGMQVKHSA-N,InChIKey,1D,N,Y
+2759437,15808,""InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1"",InChI,1D,N,Y
+2759438,15808,[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C,SMILES,1D,N,Y
+2759439,15821,Cc1ncc(cc1O)C(O)=O,SMILES,1D,N,Y
+2759440,15821,""InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)"",InChI,1D,N,Y
+2759441,15821,NYEFWJFPBFRRKU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759444,15822,MUOHJTRCBBDUOW-FNUZHIFDSA-N,InChIKey,1D,N,Y
+2759443,15822,[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21,SMILES,1D,N,Y
+2759542,16160,""InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1"",InChI,1D,N,Y
+2760139,18285,""InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1"",InChI,1D,N,Y
+2760140,18285,[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21,SMILES,1D,N,Y
+2760143,18302,""InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1"",InChI,1D,N,Y
+2760144,18302,QOUSHGMTBIIAHR-KEOHHSTQSA-N,InChIKey,1D,N,Y
+2760142,18302,NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2760145,18306,QNGQHEBFAUOYHC-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2760146,18306,""InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1"",InChI,1D,N,Y
+2760147,18306,CC1=C(CC(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N,SMILES,1D,N,Y
+2760148,18323,Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O,SMILES,1D,N,Y
+2760150,18323,""InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1"",InChI,1D,N,Y
+2760149,18323,MYYIAHXIVFADCU-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2760152,18327,NRXIKWMTVXPVEF-BYPYZUCNSA-L,InChIKey,1D,N,Y
+2760153,18327,""InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1"",InChI,1D,N,Y
+2760151,18327,[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2760157,18344,HCZHHEIFKROPDY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760155,18344,""InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)"",InChI,1D,N,Y
+2760156,18344,OC(=O)c1cc(O)c2ccccc2n1,SMILES,1D,N,Y
+2760159,18349,NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2760158,18349,OBQMLSFOUZUIOB-HJZCUYRDSA-N,InChIKey,1D,N,Y
+2760160,18349,""InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1"",InChI,1D,N,Y
+2760161,18358,""InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3"",InChI,1D,N,Y
+2760162,18358,QXKHYNVANLEOEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760163,18358,COc1c2occc2cc2ccc(=O)oc12,SMILES,1D,N,Y
+2760166,18363,ZALYXKJOOUDZCC-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2760164,18363,COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O,SMILES,1D,N,Y
+2760165,18363,""InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1"",InChI,1D,N,Y
+2760167,18380,CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC,SMILES,1D,N,Y
+2760168,18380,""InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1"",InChI,1D,N,Y
+2760169,18380,HLDJGHAAKRKPAV-QDORLFPLSA-N,InChIKey,1D,N,Y
+2760170,18386,""InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)"",InChI,1D,N,Y
+2760172,18386,OC(=O)c1ccc2ccccc2n1,SMILES,1D,N,Y
+2760171,18386,LOAUVZALPPNFOQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760174,18409,""InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1"",InChI,1D,N,Y
+2760175,18409,NMDWGEGFJUBKLB-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2760173,18409,CC(=O)[C@](C)(O)C(O)=O,SMILES,1D,N,Y
+2760178,18418,WZRCQWQRFZITDX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760176,18418,""InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2"",InChI,1D,N,Y
+2760177,18418,Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1,SMILES,1D,N,Y
+2760181,18422,InChI=1S/O2S/c1-3-2,InChI,1D,N,Y
+2760180,18422,RAHZWNYVWXNFOC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760179,18422,O=S=O,SMILES,1D,N,Y
+2760184,18425,C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O,SMILES,1D,N,Y
+2760182,18425,""InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1"",InChI,1D,N,Y
+2760183,18425,SFRQRNJMIIUYDI-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2760185,18428,COc1cc(cc(OC)c1O)\C=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2760187,18428,""InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1"",InChI,1D,N,Y
+2760186,18428,XRKBRPFTFKKHEF-CNMVGKJOSA-N,InChIKey,1D,N,Y
+2760190,18472,""InChI=1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1"",InChI,1D,N,Y
+2760188,18472,OCCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O,SMILES,1D,N,Y
+2760189,18472,SXFKEAKOXUOQGN-NXEZZACHSA-N,InChIKey,1D,N,Y
+2760193,18513,""InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1"",InChI,1D,N,Y
+2760192,18513,CC[C@H]1C[C@@]1(N)C(O)=O,SMILES,1D,N,Y
+2760191,18513,RLHIWMRQDUCBDO-NJGYIYPDSA-N,InChIKey,1D,N,Y
+2760198,18664,[H][C@@]1(CO)CO1,SMILES,1D,N,Y
+2760199,18664,CTKINSOISVBQLD-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2759017,5404,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC,SMILES,1D,N,Y
+2759020,5411,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=C,SMILES,1D,N,Y
+2759021,5411,""InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1"",InChI,1D,N,Y
+2759022,5411,PLYQBXHVYUJNQB-IIPHORNXSA-M,InChIKey,1D,N,Y
+2759023,5580,[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O,SMILES,1D,N,Y
+2759025,5580,""InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1"",InChI,1D,N,Y
+2759024,5580,QMHCWDVPABYZMC-MYPRUECHSA-N,InChIKey,1D,N,Y
+2759027,5779,[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45,SMILES,1D,N,Y
+2759026,5779,""InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1"",InChI,1D,N,Y
+2759028,5779,LLPOLZWFYMWNKH-CMKMFDCUSA-N,InChIKey,1D,N,Y
+2759030,5957,KEWHKYJURDBRMN-ZEODDXGYSA-M,InChIKey,1D,N,Y
+2759029,5957,[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C,SMILES,1D,N,Y
+2759031,5957,""InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;"",InChI,1D,N,Y
+2759032,5962,""InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)"",InChI,1D,N,Y
+2759034,5962,HDHLIWCXDDZUFH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759033,5962,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,SMILES,1D,N,Y
+2759037,6030,NNC(=O)c1ccncc1,SMILES,1D,N,Y
+2759035,6030,QRXWMOHMRWLFEY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759036,6030,""InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)"",InChI,1D,N,Y
+2759039,6047,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1,SMILES,1D,N,Y
+2759040,6047,""InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3"",InChI,1D,N,Y
+2759038,6047,UFHLMYOGRXOCSL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759041,6109,OOYGSFOGFJDDHP-KMCOLRRFSA-N,InChIKey,1D,N,Y
+2759042,6109,OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2759043,6109,""InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1"",InChI,1D,N,Y
+2759044,6123,""InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)"",InChI,1D,N,Y
+2759046,6123,Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O,SMILES,1D,N,Y
+2759045,6123,FPCCSQOGAWCVBH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759047,6320,VKGRRZVYCXLHII-OLFWPHQKSA-N,InChIKey,1D,N,Y
+2759048,6320,[H][C@@]1(Cc2[nH]c(Cc3[nH]c(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H](CC)[C@H]1C,SMILES,1D,N,Y
+2759049,6320,""InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1"",InChI,1D,N,Y
+2759052,6602,CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CO,SMILES,1D,N,Y
+2759051,6602,IFTRFNLCKUZSNG-SFEKFZNLSA-N,InChIKey,1D,N,Y
+2759050,6602,""InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+"",InChI,1D,N,Y
+2759054,6673,HPSSZFFAYWBIPY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759053,6673,""InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2759055,6673,CCCCCCCCC1=C(CCCCCCC(O)=O)C1,SMILES,1D,N,Y
+2759058,6758,ALARQZQTBTVLJV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759057,6758,""InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)"",InChI,1D,N,Y
+2759056,6758,CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1,SMILES,1D,N,Y
+2759061,6760,Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2759060,6760,""InChI=1S/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H"",InChI,1D,N,Y
+2759059,6760,RETIMRUQNCDCQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759064,6795,VENXSELNXQXCNT-IJYXXVHRSA-N,InChIKey,1D,N,Y
+2759062,6795,[H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1,SMILES,1D,N,Y
+2759063,6795,""InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1"",InChI,1D,N,Y
+2759067,6824,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,InChI,1D,N,Y
+2759066,6824,VKYKSIONXSXAKP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759065,6824,C1N2CN3CN1CN(C2)C3,SMILES,1D,N,Y
+2759068,6916,VLPIATFUUWWMKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2759069,6916,CC(N)COc1c(C)cccc1C,SMILES,1D,N,Y
+2759070,6916,""InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3"",InChI,1D,N,Y
+2759071,7003,OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45,SMILES,1D,N,Y
+2761152,30466,NPTIASHZBHWDSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761153,30473,InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1,InChI,1D,N,Y
+2761154,30473,O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2761155,30473,BFWMWWXRWVJXSE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761156,30513,InChI=1S/Sb,InChI,1D,N,Y
+2761158,30513,[Sb],SMILES,1D,N,Y
+2761157,30513,WATWJIUSRGPENY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761159,30523,N#C[W-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2761160,30523,InChI=1S/8CN.W/c8*1-2;/q;;;;;;;;-3,InChI,1D,N,Y
+2761161,30523,BEDRCTQXKWMYAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761164,30534,VHAXUKQHNTVWTR-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2761163,30534,InChI=1S/4CHNS.Ag/c4*2-1-3;/h4*3H;/q;;;;+1/p-4,InChI,1D,N,Y
+2761162,30534,N#CS[Ag-3](SC#N)(SC#N)SC#N,SMILES,1D,N,Y
+2761167,30535,[H][Sn+]([H])[H],SMILES,1D,N,Y
+2761166,30535,HXAPPPZXAZOTSW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761165,30535,InChI=1S/Sn.3H/q+1;;;,InChI,1D,N,Y
+2761168,30536,[H][Sn-]([H])[H],SMILES,1D,N,Y
+2761169,30536,HHPSTOYAQZOFMO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761170,30536,InChI=1S/Sn.3H/q-1;;;,InChI,1D,N,Y
+2761172,30537,[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2761173,30537,InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;,InChI,1D,N,Y
+2761171,30537,NFHRNKANAAGQOH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761174,30539,PWEVMPIIOJUPRI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761175,30539,InChI=1S/2CH3.Sn/h2*1H3;,InChI,1D,N,Y
+2761176,30539,C[Sn]C,SMILES,1D,N,Y
+2761177,30560,OLRJXMHANKMLTD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761178,30560,InChI=1S/H3Si/h1H3,InChI,1D,N,Y
+2761179,30560,[H][Si]([H])[H],SMILES,1D,N,Y
+2761182,30584,RWMKKWXZFRMVPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761180,30584,InChI=1S/Si/q+4,InChI,1D,N,Y
+2761181,30584,[Si+4],SMILES,1D,N,Y
+2761185,30593,""InChI=1S/H5Si2/c1-2/h1H2,2H3"",InChI,1D,N,Y
+2761184,30593,[H][Si]([H])[Si]([H])([H])[H],SMILES,1D,N,Y
+2761183,30593,PDULIKUVYCXPGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761188,30610,[H]SSS[S-],SMILES,1D,N,Y
+2761187,30610,IKRMQEUTISXXQP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761186,30610,InChI=1S/H2S4/c1-3-4-2/h1-2H/p-1,InChI,1D,N,Y
+2761190,30612,""InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1"",InChI,1D,N,Y
+2761189,30612,O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O,SMILES,1D,N,Y
+2761191,30612,DSLZVSRJTYRBFB-LLEIAEIESA-L,InChIKey,1D,N,Y
+2761196,30628,HUBWRAMPQVYBRS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761197,30628,C[As](C)c1ccccc1[As](C)C,SMILES,1D,N,Y
+2761195,30628,""InChI=1S/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3"",InChI,1D,N,Y
+2761198,30631,InChI=1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2,InChI,1D,N,Y
+2761199,30631,NCCN(CCN)CCN,SMILES,1D,N,Y
+2761200,30631,MBYLVOKEDDQJDY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761202,30639,N#C[Mo-3](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2761203,30639,XMVPMWVCVJOBCF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761201,30639,InChI=1S/6CN.Mo/c6*1-2;/q;;;;;;-3,InChI,1D,N,Y
+2761204,30647,InChI=1S/Fe.6H2O/h;6*1H2/q+2;;;;;;,InChI,1D,N,Y
+2761205,30647,JFCJMVGVPNMORU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761206,30647,[H][O]([H])[Fe++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H],SMILES,1D,N,Y
+2761207,30649,GZGMUETXLPBYAO-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2761209,30649,O[Fe-3](O)(O)(O)(O)O,SMILES,1D,N,Y
+2761208,30649,InChI=1S/Fe.6H2O/h;6*1H2/q+3;;;;;;/p-6,InChI,1D,N,Y
+2761211,30654,N[C@H](CCO)C(O)=O,SMILES,1D,N,Y
+2761212,30654,""InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1"",InChI,1D,N,Y
+2761210,30654,UKAUYVFTDYCKQA-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2761213,30655,""InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1"",InChI,1D,N,Y
+2761215,30655,QJPWUUJVYOJNMH-VKHMYHEASA-N,InChIKey,1D,N,Y
+2761214,30655,N[C@H]1CCOC1=O,SMILES,1D,N,Y
+2761218,30668,""InChI=1S/C10H16As2.3CO.BrH.Mo/c1-11(2)9-7-5-6-8-10(9)12(3)4;3*1-2;;/h5-8H,1-4H3;;;;1H;/q;;;;;+2/p-1"",InChI,1D,N,Y
+2761217,30668,JESPAOUXNGIWBR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761216,30668,C[As+]1(C)c2ccccc2[As+](C)(C)[Mo-]1(Br)(C#[O])(C#[O])C#[O],SMILES,1D,N,Y
+2761219,30682,[Ru],SMILES,1D,N,Y
+2761221,30682,KJTLSVCANCCWHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761220,30682,InChI=1S/Ru,InChI,1D,N,Y
+2761223,30709,F[Mo--](F)(F)(F)(F)F,SMILES,1D,N,Y
+2761222,30709,InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+4/p-6,InChI,1D,N,Y
+2761224,30709,FFDSCFZKYADRQA-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2761226,30711,InChI=1S/5FH.Mo/h5*1H;/q;;;;;+5/p-5,InChI,1D,N,Y
+2761227,30711,NBJFDNVXVFBQDX-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2761225,30711,F[Mo](F)(F)(F)F,SMILES,1D,N,Y
+2761229,30713,InChI=1S/3ClH.Mo.Se/h3*1H;;/q;;;+3;/p-3,InChI,1D,N,Y
+2761230,30713,ALMSDFXBBAUJSD-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2761228,30713,Cl[Mo](Cl)(Cl)=[Se],SMILES,1D,N,Y
+2761231,30719,C\C(=C\C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2761232,30719,""InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-"",InChI,1D,N,Y
+2761233,30719,HNEGQIOMVPPMNR-IHWYPQMZSA-L,InChIKey,1D,N,Y
+2761234,30729,[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2761236,30729,UOMQUZPKALKDCA-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2762202,37519,C1C=CC=CC=C1,SMILES,1D,N,Y
+2762207,37526,""InChI=1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1"",InChI,1D,N,Y
+2762206,37526,C1[C@@]2([C@@]([C@]3([C@@](C[C@H](C3)C)(C[C@@H]1C)[H])[H])([C@H](C)C[C@@]4([C@]2(C4(C)C)[H])[H])[H])[H],SMILES,1D,N,Y
+2762205,37526,CGVXVPQJMYMMIH-HKDZDBKOSA-N,InChIKey,1D,N,Y
+2762208,37543,[H][C@@](O)(C([O-])=O)C([H])(O)[C@]([H])(O)C([O-])=O,SMILES,1D,N,Y
+2762209,37543,""InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m0/s1"",InChI,1D,N,Y
+2762210,37543,NPTTZSYLTYJCPR-HRFVKAFMSA-L,InChIKey,1D,N,Y
+2762211,37557,""InChI=1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3-,4-,5+,6-,7+,8+,10+/m1/s1"",InChI,1D,N,Y
+2762212,37557,DHIKRLNYEAMDOC-RBCVCIGJSA-N,InChIKey,1D,N,Y
+2762213,37557,[C@H]1([C@H]([C@H]([C@H](O)[C@H](O1)CO)O)O)O[C@@H]([C@@H](C(O)=O)N)C,SMILES,1D,N,Y
+2762215,37575,HZSAJDVWZRBGIF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762216,37575,""InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1"",InChI,1D,N,Y
+2762214,37575,Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1,SMILES,1D,N,Y
+2762219,37593,""InChI=1S/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4"",InChI,1D,N,Y
+2762217,37593,[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21,SMILES,1D,N,Y
+2762218,37593,YSUMREQLPRTMLX-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2762222,37640,""InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2762224,37640,[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C,SMILES,1D,N,Y
+2762223,37640,ZNCHPOYZMVVJCK-LIZWOPGQSA-N,InChIKey,1D,N,Y
+2762225,37646,N[C@@H](COP(O)(=O)OC[C@@H](CO)OC([*])=O)C(O)=O,SMILES,1D,N,Y
+2762228,37656,HOVAGTYPODGVJG-ULQPCXBYSA-N,InChIKey,1D,N,Y
+2762227,37656,""InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1"",InChI,1D,N,Y
+2762226,37656,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2762230,37677,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1"",InChI,1D,N,Y
+2762229,37677,OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2762231,37677,WQZGKKKJIJFFOK-JFNONXLTSA-N,InChIKey,1D,N,Y
+2762233,37714,LKDRXBCSQODPBY-VRPWFDPXSA-N,InChIKey,1D,N,Y
+2762234,37714,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2762232,37714,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1"",InChI,1D,N,Y
+2762237,37744,OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2762236,37744,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1"",InChI,1D,N,Y
+2762235,37744,WQZGKKKJIJFFOK-GKFJPSPNSA-N,InChIKey,1D,N,Y
+2762238,37758,[H]C(I)(I)I,SMILES,1D,N,Y
+2762240,37758,OKJPEAGHQZHRQV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762239,37758,InChI=1S/CHI3/c2-1(3)4/h1H,InChI,1D,N,Y
+2762243,37778,BSLYZLYLUUIFGZ-JRUDBKCSSA-N,InChIKey,1D,N,Y
+2762241,37778,[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2762242,37778,""InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1"",InChI,1D,N,Y
+2762246,37804,InChI=1S/Tl/i1-3,InChI,1D,N,Y
+2762245,37804,[201Tl],SMILES,1D,N,Y
+2762244,37804,BKVIYDNLLOSFOA-OIOBTWANSA-N,InChIKey,1D,N,Y
+2762249,37817,C1CCCCC#CCCC1,SMILES,1D,N,Y
+2762247,37817,BGMJEAAFHCTKBY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762248,37817,InChI=1S/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-8H2,InChI,1D,N,Y
+2762252,37818,InChI=1S/C11H18/c1-2-4-6-8-10-11-9-7-5-3-1/h1-9H2,InChI,1D,N,Y
+2762250,37818,C1CCCCC#CCCCC1,SMILES,1D,N,Y
+2762251,37818,PJIYBBSKJDMKBC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762253,37824,RQKFYFNZSHWXAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762254,37824,Cc1ccc(N)cc1Cl,SMILES,1D,N,Y
+2762255,37824,""InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3"",InChI,1D,N,Y
+2762258,37830,""InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3"",InChI,1D,N,Y
+2762257,37830,OFBQJSOFQDEBGM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762256,37830,CCCCC,SMILES,1D,N,Y
+2762261,37834,""InChI=1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-"",InChI,1D,N,Y
+2762259,37834,GATCEMOYCMSXRC-BSEOOTKBSA-N,InChIKey,1D,N,Y
+2762260,37834,CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC,SMILES,1D,N,Y
+2762262,37846,MBVAHHOKMIRXLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763071,41237,O=C(OCc1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2763070,41237,""InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2"",InChI,1D,N,Y
+2763069,41237,SESFRYSPDFLNCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763774,43739,""InChI=1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1"",InChI,1D,N,Y
+2763775,43739,C([C@H](C=O)C)[C@@H](C(=O)O)N,SMILES,1D,N,Y
+2763776,43739,ALVALNHXAQAJAM-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2763780,43755,RLAWWYSOJDYHDC-BZSNNMDCSA-N,InChIKey,1D,N,Y
+2763781,43755,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2763782,43755,""InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1"",InChI,1D,N,Y
+2763795,43799,""InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3"",InChI,1D,N,Y
+2763796,43799,HQABUPZFAYXKJW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763797,43799,CCCCN,SMILES,1D,N,Y
+2763799,43812,[H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C,SMILES,1D,N,Y
+2763798,43812,""InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1"",InChI,1D,N,Y
+2763800,43812,CCEFMUBVSUDRLG-BBBLOLIVSA-N,InChIKey,1D,N,Y
+2763812,43858,[C@@H](C(=O)O)(C=C)N,SMILES,1D,N,Y
+2763811,43858,RQVLGLPAZTUBKX-VKHMYHEASA-N,InChIKey,1D,N,Y
+2763810,43858,""InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2761235,30729,""InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-4"",InChI,1D,N,Y
+2761239,30730,[Fe++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2761238,30730,JVXHQHGWBAHSSF-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2761237,30730,""InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4"",InChI,1D,N,Y
+2761240,30732,InChI=1S/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+2/p-4,InChI,1D,N,Y
+2761242,30732,N#CS[Fe--](SC#N)(SC#N)SC#N,SMILES,1D,N,Y
+2761241,30732,DOFGCAZFAUDGLK-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2761245,30745,WLJVXDMOQOGPHL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761243,30745,OC(=O)Cc1ccccc1,SMILES,1D,N,Y
+2761244,30745,""InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)"",InChI,1D,N,Y
+2761248,30753,""InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)"",InChI,1D,N,Y
+2761247,30753,ALYNCZNDIQEVRV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761246,30753,C1(C(O)=O)=CC=C(N)C=C1,SMILES,1D,N,Y
+2761250,30754,""InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)"",InChI,1D,N,Y
+2761249,30754,RWZYAGGXGHYGMB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761251,30754,Nc1ccccc1C(O)=O,SMILES,1D,N,Y
+2761253,30766,JACRWUWPXAESPB-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2761252,30766,OC[C@@H](C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2761254,30766,""InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1"",InChI,1D,N,Y
+2761257,30767,""InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1"",InChI,1D,N,Y
+2761256,30767,OC[C@H](C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2761255,30767,JACRWUWPXAESPB-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2761259,30772,""InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)"",InChI,1D,N,Y
+2761260,30772,FERIUCNNQQJTOY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761258,30772,CCCC(O)=O,SMILES,1D,N,Y
+2761262,30803,[O-]C(=O)c1cccc(c1)C([O-])=O,SMILES,1D,N,Y
+2761263,30803,QQVIHTHCMHWDBS-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761261,30803,""InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2"",InChI,1D,N,Y
+2761265,30804,OC(=O)c1cccc(c1)C([O-])=O,SMILES,1D,N,Y
+2761264,30804,""InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2761266,30804,QQVIHTHCMHWDBS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761268,45996,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2761269,45996,DWRXFEITVBNRMK-JXOAFFINSA-N,InChIKey,1D,N,Y
+2761267,45996,""InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1"",InChI,1D,N,Y
+2761270,30825,ZQPPMHVWECSIRJ-MDZDMXLPSA-M,InChIKey,1D,N,Y
+2761271,30825,CCCCCCCC\C=C\CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2761272,30825,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+"",InChI,1D,N,Y
+2761275,30836,""InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1"",InChI,1D,N,Y
+2761273,30836,YNOXCRMFGMSKIJ-WVBDSBKLSA-N,InChIKey,1D,N,Y
+2761274,30836,C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2761277,30844,""InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1"",InChI,1D,N,Y
+2761278,30844,ROBFUDYVXSDBQM-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761276,30844,OC(C(O)=O)C([O-])=O,SMILES,1D,N,Y
+2761281,30845,SMNDYUVBFMFKNZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761279,30845,OC(=O)C1=CC=CO1,SMILES,1D,N,Y
+2761280,30845,""InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)"",InChI,1D,N,Y
+2761284,30864,UFIVEPVSAGBUSI-REOHCLBHSA-M,InChIKey,1D,N,Y
+2761283,30864,[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1,SMILES,1D,N,Y
+2761282,30864,""InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2761285,30867,[O-]C(=O)C1CC(=O)NC(=O)N1,SMILES,1D,N,Y
+2761286,30867,""InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1"",InChI,1D,N,Y
+2761287,30867,UFIVEPVSAGBUSI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761289,30881,VRZJGNXBSRQZGM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761288,30881,""InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)"",InChI,1D,N,Y
+2761290,30881,OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1,SMILES,1D,N,Y
+2761292,30883,""InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)"",InChI,1D,N,Y
+2761293,30883,NC(=O)C(=O)CCC(O)=O,SMILES,1D,N,Y
+2761291,30883,UGKYJAWJZICPEX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761294,30887,ODBLHEXUDAPZAU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761296,30887,OC(C(CC(O)=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2761295,30887,""InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2761299,30898,VILFVXYKHXVYAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761298,30898,""InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)"",InChI,1D,N,Y
+2761297,30898,OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O,SMILES,1D,N,Y
+2761302,30913,N1CCCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2761301,30913,""InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2761300,30913,HXEACLLIILLPRG-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2761305,30936,XFTRTWQBIOMVPK-YFKPBYRVSA-L,InChIKey,1D,N,Y
+2761304,30936,""InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1"",InChI,1D,N,Y
+2761303,30936,C[C@](O)(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2761307,30941,XXIHHRIZGBRENI-RITPCOANSA-N,InChIKey,1D,N,Y
+2761308,30941,""InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1"",InChI,1D,N,Y
+2762263,37846,InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H,InChI,1D,N,Y
+2762264,37846,c1cn2ccnc2cn1,SMILES,1D,N,Y
+2762266,37855,MYJCRULIKZOYEL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762265,37855,[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O,SMILES,1D,N,Y
+2762267,37855,InChI=1S/10O.3V/q;;;;;5*-1;;;,InChI,1D,N,Y
+2762269,37907,C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O,SMILES,1D,N,Y
+2762268,37907,""InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m1/s1"",InChI,1D,N,Y
+2762270,37907,JYJTVFIEFKZWCJ-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2762273,37935,""InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2"",InChI,1D,N,Y
+2762272,37935,C1C=CC2=Nc3ccccc3SC2=C1,SMILES,1D,N,Y
+2762271,37935,FIICCGOYRVMEPV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762276,37977,XUIMIQQOPSSXEZ-AKLPVKDBSA-N,InChIKey,1D,N,Y
+2762275,37977,[31Si],SMILES,1D,N,Y
+2762274,37977,InChI=1S/Si/i1+3,InChI,1D,N,Y
+2762279,37998,[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2,SMILES,1D,N,Y
+2762278,37998,XBSQTYHEGZTYJE-OETIFKLTSA-N,InChIKey,1D,N,Y
+2762277,37998,""InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1"",InChI,1D,N,Y
+2762281,37999,AJQLEJAVGARHGQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762280,37999,""InChI=1S/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)"",InChI,1D,N,Y
+2762282,37999,Oc1ccccc1C(S)=S,SMILES,1D,N,Y
+2762284,38002,AGJZCWVTGOVGBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762283,38002,CCN1C(\C=Cc2ccccc12)=C\c1ccc2ccccc2[n+]1CC,SMILES,1D,N,Y
+2762285,38002,""InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1"",InChI,1D,N,Y
+2762286,38042,InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H,InChI,1D,N,Y
+2762288,38042,SMEDVXJKKOXLCP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762287,38042,N=c1oc(=N)oc(=N)o1,SMILES,1D,N,Y
+2762290,38095,[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2762289,38095,DICIZKAHXOVVHI-BOYBCVSISA-N,InChIKey,1D,N,Y
+2762291,38095,""InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1"",InChI,1D,N,Y
+2762294,38122,[H]C(C(O)=O)=C1OC(=O)C(Cl)=C1,SMILES,1D,N,Y
+2762293,38122,ADSGHWJRPOXXTD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762292,38122,""InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)"",InChI,1D,N,Y
+2762296,38126,InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-,InChI,1D,N,Y
+2762295,38126,[H]C(=O)\C=C/C([H])=O,SMILES,1D,N,Y
+2762297,38126,JGEMYUOFGVHXKV-UPHRSURJSA-N,InChIKey,1D,N,Y
+2762298,38130,C=CCNC(=O)SCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2762300,38130,""InChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)"",InChI,1D,N,Y
+2762299,38130,OBOJQFIBBALTIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762301,38135,Oc1cc2ccccc2cc1O,SMILES,1D,N,Y
+2762303,38135,JRNGUTKWMSBIBF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762302,38135,""InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H"",InChI,1D,N,Y
+2762305,38142,KEIFWROAQVVDBN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762304,38142,""InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2"",InChI,1D,N,Y
+2762306,38142,C1Cc2ccccc2C=C1,SMILES,1D,N,Y
+2762307,38221,""InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1"",InChI,1D,N,Y
+2762309,38221,CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C,SMILES,1D,N,Y
+2762308,38221,UVBUBMSSQKOIBE-DSLOAKGESA-N,InChIKey,1D,N,Y
+2762311,38239,FDLXGUBSZCJEGE-HNSFDTNUSA-N,InChIKey,1D,N,Y
+2762312,38239,""InChI=1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1"",InChI,1D,N,Y
+2762310,38239,[H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H],SMILES,1D,N,Y
+2762315,38245,CCCCCCCCCCCCC[C@@H](O)CC(=O)OC,SMILES,1D,N,Y
+2762313,38245,""InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m1/s1"",InChI,1D,N,Y
+2762314,38245,YBTWUESFQWFDMR-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2762316,38290,CIWBSHSKHKDKBQ-JLAZNSOCSA-M,InChIKey,1D,N,Y
+2762318,38290,[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO,SMILES,1D,N,Y
+2762317,38290,""InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1"",InChI,1D,N,Y
+2762321,38292,""InChI=1S/B11H11/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H"",InChI,1D,N,Y
+2762319,38292,[H][B]123[B]45([H])[B]67([H])[B]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H],SMILES,1D,N,Y
+2762320,38292,HDRUEBQGRFDQFF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762324,38300,CCPPLLJZDQAOHD-BEBBCNLGSA-N,InChIKey,1D,N,Y
+2762323,38300,""InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1"",InChI,1D,N,Y
+2762322,38300,CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2762327,38344,TVKPTWJPKVSGJB-IPTZTYHUSA-N,InChIKey,1D,N,Y
+2762326,38344,[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@@H](O)CC[C@]21C=O)c1ccc(=O)oc1,SMILES,1D,N,Y
+2763131,41476,""InChI=1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)"",InChI,1D,N,Y
+2763129,41476,MNIBBVOEXUQHFF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763130,41476,CC1(CCCC1)C(O)=O,SMILES,1D,N,Y
+2763845,43977,CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12,SMILES,1D,N,Y
+2763843,43977,QQODJOAVWUWVHJ-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2763844,43977,""InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2763847,43996,""InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+"",InChI,1D,N,Y
+2763846,43996,C\C(\C=N\NC(N)=N)=N/NC(N)=N,SMILES,1D,N,Y
+2763848,43996,MXWHMTNPTTVWDM-NXOFHUPFSA-N,InChIKey,1D,N,Y
+2761306,30941,C[C@@H](O)[C@@H](O)CCC=O,SMILES,1D,N,Y
+2761309,30945,InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+2/p-6,InChI,1D,N,Y
+2761310,30945,DDVGVXFXDUQIAH-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2761311,30945,F[Fe-4](F)(F)(F)(F)F,SMILES,1D,N,Y
+2761314,30947,InChI=1S/5FH.Fe/h5*1H;/q;;;;;+3/p-5,InChI,1D,N,Y
+2761312,30947,F[Fe--](F)(F)(F)F,SMILES,1D,N,Y
+2761313,30947,AKNBSOLFAGXLKG-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2761315,30964,FEKHOXHYNHWTSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761316,30964,InChI=1S/Fe.6H/q-4;;;;;;,InChI,1D,N,Y
+2761317,30964,[H][Fe-4]([H])([H])([H])([H])[H],SMILES,1D,N,Y
+2761318,30966,""InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2"",InChI,1D,N,Y
+2761319,30966,CTKINSOISVBQLD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761320,30966,[H]C1(CO)CO1,SMILES,1D,N,Y
+2761323,30969,""InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2"",InChI,1D,N,Y
+2761322,30969,C1CN1,SMILES,1D,N,Y
+2761321,30969,NOWKCMXCCJGMRR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761324,30975,""InChI=1S/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1"",InChI,1D,N,Y
+2761326,30975,NFQHDCDVJNGLLP-VQVTYTSYSA-N,InChIKey,1D,N,Y
+2761325,30975,[H]C([H])([C@@]([H])(C)O)[C@]([H])(OC)[C@@]([H])(O)C=O,SMILES,1D,N,Y
+2761327,30976,InChI=1S/C2H2S/c1-2-3-1/h1-2H,InChI,1D,N,Y
+2761328,30976,JTQAPFZZCXWQNQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761329,30976,S1C=C1,SMILES,1D,N,Y
+2761331,30998,WMAIYLSNHFAPPT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761332,30998,[H][N]([H])([H])[Fe-3](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2761330,30998,InChI=1S/5CN.Fe.H3N/c5*1-2;;/h;;;;;;1H3/q;;;;;-3;,InChI,1D,N,Y
+2761334,31007,""InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10"",InChI,1D,N,Y
+2761333,31007,FC1(F)C(F)(F)C(F)(F)C1(F)F,SMILES,1D,N,Y
+2761335,31007,BCCOBQSFUDVTJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761337,31069,""InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-"",InChI,1D,N,Y
+2761338,31069,AHDWVTPNJCBFTN-TZFCGSKZSA-N,InChIKey,1D,N,Y
+2761336,31069,OC(=O)C(\Cl)=C/C(Cl)=C(/Cl)C(O)=O,SMILES,1D,N,Y
+2761341,31132,WHKYNCPIXMNTRQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761339,31132,""InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)"",InChI,1D,N,Y
+2761340,31132,NC(=O)NC1=NC(=O)NC1(O)C(O)=O,SMILES,1D,N,Y
+2761342,31206,NLXLAEXVIDQMFP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761343,31206,[Cl-].[H][N+]([H])([H])[H],SMILES,1D,N,Y
+2761344,31206,InChI=1S/ClH.H3N/h1H;1H3,InChI,1D,N,Y
+2761347,31314,CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O,SMILES,1D,N,Y
+2761345,31314,""InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)"",InChI,1D,N,Y
+2761346,31314,DVEQCIBLXRSYPH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761350,31344,[O--].[Ca++],SMILES,1D,N,Y
+2761349,31344,BRPQOXSCLDDYGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761348,31344,InChI=1S/Ca.O/q+2;-2,InChI,1D,N,Y
+2761351,31374,""InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1"",InChI,1D,N,Y
+2761353,31374,Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O,SMILES,1D,N,Y
+2761352,31374,BWRRTAXZCKVRON-DGPOFWGLSA-N,InChIKey,1D,N,Y
+2761355,31389,[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21,SMILES,1D,N,Y
+2761354,31389,""InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1"",InChI,1D,N,Y
+2761356,31389,GHKISGDRQRSCII-ZOCIIQOWSA-N,InChIKey,1D,N,Y
+2761359,31413,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12,SMILES,1D,N,Y
+2761357,31413,CXOXHMZGEKVPMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761358,31413,""InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3"",InChI,1D,N,Y
+2761360,31426,Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1,SMILES,1D,N,Y
+2761361,31426,""InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)"",InChI,1D,N,Y
+2761362,31426,ZIXNZOBDFKSQTC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761364,31441,WMWTYOKRWGGJOA-CENSZEJFSA-N,InChIKey,1D,N,Y
+2761363,31441,[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2761365,31441,""InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1"",InChI,1D,N,Y
+2761367,31444,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O,SMILES,1D,N,Y
+2761366,31444,""InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1"",InChI,1D,N,Y
+2761368,31444,HGBLNBBNRORJKI-WCABBAIRSA-N,InChIKey,1D,N,Y
+2761371,31457,[H]C(=O)CCCCCCCCC,SMILES,1D,N,Y
+2761369,31457,KSMVZQYAVGTKIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761370,31457,""InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3"",InChI,1D,N,Y
+2761374,31562,IIUMCNJTGSMNRO-VVSKJQCTSA-L,InChIKey,1D,N,Y
+2761373,31562,[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O,SMILES,1D,N,Y
+2761372,31562,""InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1"",InChI,1D,N,Y
+2762325,38344,""InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1"",InChI,1D,N,Y
+2762329,38363,""InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)"",InChI,1D,N,Y
+2762330,38363,RWNJOXUVHRXHSD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762328,38363,OC(=O)CCCCC=C,SMILES,1D,N,Y
+2762333,38366,""InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+"",InChI,1D,N,Y
+2762331,38366,CC\C=C\C(O)=O,SMILES,1D,N,Y
+2762332,38366,YIYBQIKDCADOSF-ONEGZZNKSA-N,InChIKey,1D,N,Y
+2762336,38372,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-"",InChI,1D,N,Y
+2762335,38372,CCCCCCCCC\C=C/C(O)=O,SMILES,1D,N,Y
+2762334,38372,PAWGRNGPMLVJQH-KHPPLWFESA-N,InChIKey,1D,N,Y
+2762339,38373,[H]C(CC(O)=O)=CCCCCCCCC,SMILES,1D,N,Y
+2762337,38373,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2762338,38373,XZJZNZATFHOMSJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762340,38376,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3+"",InChI,1D,N,Y
+2762341,38376,CC\C=C\CCCCCCCC(O)=O,SMILES,1D,N,Y
+2762342,38376,FKLSONDBCYHMOQ-ONEGZZNKSA-N,InChIKey,1D,N,Y
+2762344,38377,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3-"",InChI,1D,N,Y
+2762343,38377,FKLSONDBCYHMOQ-ARJAWSKDSA-N,InChIKey,1D,N,Y
+2762345,38377,CC\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2762347,38378,""InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2+"",InChI,1D,N,Y
+2762348,38378,C\C=C\CCCCCCCCC(O)=O,SMILES,1D,N,Y
+2762346,38378,AZCVFLMXESYPIR-NSCUHMNNSA-N,InChIKey,1D,N,Y
+2762349,38389,CCC\C=C/C\C=C\C=C/CCCCCCCC(O)=O,SMILES,1D,N,Y
+2762351,38389,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4-,8-7+,10-9-"",InChI,1D,N,Y
+2762350,38389,STPHBDZEVRWTQO-IEQSJTAGSA-N,InChIKey,1D,N,Y
+2762352,38401,YXJXBVWHSBEPDQ-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2762354,38401,""InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m0/s1"",InChI,1D,N,Y
+2762353,38401,C(CC=[C@]=C([H])CCCC(O)=O)CCCCCCCCC,SMILES,1D,N,Y
+2762357,38420,""InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2"",InChI,1D,N,Y
+2762356,38420,C1CN2CCC1CC2,SMILES,1D,N,Y
+2762355,38420,SBYHFKPVCBCYGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762358,38426,""InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-"",InChI,1D,N,Y
+2762359,38426,OC(=O)C(\Cl)=C(Cl)/C=C(/Cl)C([O-])=O,SMILES,1D,N,Y
+2762360,38426,AHDWVTPNJCBFTN-TZFCGSKZSA-M,InChIKey,1D,N,Y
+2762361,38439,LZKNVSNNPRQZJB-DBRKOABJSA-M,InChIKey,1D,N,Y
+2762362,38439,CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O,SMILES,1D,N,Y
+2762363,38439,""InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1"",InChI,1D,N,Y
+2762365,38478,OQLZINXFSUDMHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762366,38478,CC(N)=N,SMILES,1D,N,Y
+2762364,38478,""InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)"",InChI,1D,N,Y
+2762368,38506,CRBJBYGJVIBWIY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762367,38506,""InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3"",InChI,1D,N,Y
+2762369,38506,CC(C)c1ccccc1O,SMILES,1D,N,Y
+2762372,38535,[H]C(C)=NN,SMILES,1D,N,Y
+2762370,38535,SFYLHIMXJQGKGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762371,38535,""InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3"",InChI,1D,N,Y
+2762375,38545,CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O,SMILES,1D,N,Y
+2762373,38545,""InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1"",InChI,1D,N,Y
+2762374,38545,BPRHUIZQVSMCRT-VEUZHWNKSA-N,InChIKey,1D,N,Y
+2762376,38578,COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O,SMILES,1D,N,Y
+2762377,38578,VNKBTWQZTQIWDV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762378,38578,""InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3"",InChI,1D,N,Y
+2762380,38581,InChI=1S/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H,InChI,1D,N,Y
+2762381,38581,QNNHQVPFZIFNFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762379,38581,c1cnc2ncoc2c1,SMILES,1D,N,Y
+2762384,38588,KXRPCFINVWWFHQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762383,38588,""InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3"",InChI,1D,N,Y
+2762382,38588,CCOP(=O)(SC(C)CC)SC(C)CC,SMILES,1D,N,Y
+2762387,38620,""InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3"",InChI,1D,N,Y
+2762386,38620,ODZHLDRQCZXQFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762385,38620,Cc1c(Cl)c(=O)oc2cc(O)ccc12,SMILES,1D,N,Y
+2762389,38625,""InChI=1S/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3"",InChI,1D,N,Y
+2762388,38625,IYQVQZXLTJHEKZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762390,38625,CCSCCS,SMILES,1D,N,Y
+2762391,38635,""InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3"",InChI,1D,N,Y
+2762393,38635,FSASIHFSFGAIJM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762392,38635,Cn1cnc(N)c2ncnc12,SMILES,1D,N,Y
+2762396,38658,""InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+"",InChI,1D,N,Y
+2762394,38658,COP(=O)(OC)O\C(C)=C\C(=O)N(C)C,SMILES,1D,N,Y
+2762395,38658,VEENJGZXVHKXNB-VOTSOKGWSA-N,InChIKey,1D,N,Y
+2762398,38661,CCOP(=S)(OCC)SCCSCC,SMILES,1D,N,Y
+2762399,38661,DOFZAZXDOSGAJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762397,38661,""InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3"",InChI,1D,N,Y
+2763168,41595,XMRKUJJDDKYUHV-DFSVIBJJSA-N,InChIKey,1D,N,Y
+2763170,41595,""InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1"",InChI,1D,N,Y
+2763169,41595,CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C1,SMILES,1D,N,Y
+2763864,44085,CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C,SMILES,1D,N,Y
+2763865,44085,""InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-"",InChI,1D,N,Y
+2763866,44085,YNWHQWMCLCANDI-YIYRCNGCSA-N,InChIKey,1D,N,Y
+2763868,44089,""InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25+,28+,29+,30-,34+/m0/s1"",InChI,1D,N,Y
+2763869,44089,KJEFZXSIQKASDI-YFHVBOCQSA-N,InChIKey,1D,N,Y
+2763867,44089,CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2761377,31615,""InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1"",InChI,1D,N,Y
+2761376,31615,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O,SMILES,1D,N,Y
+2761375,31615,OTEANHMVDHZOPB-SLINCCQESA-M,InChIKey,1D,N,Y
+2761380,31632,""InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1"",InChI,1D,N,Y
+2761378,31632,XEKSTYNIJLDDAZ-JASSWCPGSA-F,InChIKey,1D,N,Y
+2761379,31632,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O,SMILES,1D,N,Y
+2761382,31643,DPNNNPAKRZOSMO-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2761381,31643,[H][O]1C(C)C[N]23CC[N]45CC[N]67CC[N]8(CC2)CC(=O)[O-][Gd+3]13468([O-]C(=O)C5)[O-]C(=O)C7,SMILES,1D,N,Y
+2761383,31643,""InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3"",InChI,1D,N,Y
+2761389,31672,""InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H"",InChI,1D,N,Y
+2761388,31672,ZUXNZUWOTSUBMN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761387,31672,Cl.NNc1nncc2ccccc12,SMILES,1D,N,Y
+2761391,31697,O=C1Cc2ccccc2N1,SMILES,1D,N,Y
+2761392,31697,""InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)"",InChI,1D,N,Y
+2761390,31697,JYGFTBXVXVMTGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761394,31705,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,SMILES,1D,N,Y
+2761393,31705,NBQNWMBBSKPBAY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761395,31705,""InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)"",InChI,1D,N,Y
+2761397,31709,NTHXOOBQLCIOLC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761396,31709,""InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)"",InChI,1D,N,Y
+2761398,31709,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,SMILES,1D,N,Y
+2761399,31741,LFLDSGWMOQHQIG-WRICPQPISA-N,InChIKey,1D,N,Y
+2761400,31741,""InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1"",InChI,1D,N,Y
+2761401,31741,OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2761404,31742,JPUKWEQWGBDDQB-DTGCRPNFSA-N,InChIKey,1D,N,Y
+2761402,31742,OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2761403,31742,""InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1"",InChI,1D,N,Y
+2761407,31746,""InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1"",InChI,1D,N,Y
+2761405,31746,VLSMHEGGTFMBBZ-OOZYFLPDSA-N,InChIKey,1D,N,Y
+2761406,31746,CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2761408,31882,""InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1"",InChI,1D,N,Y
+2761409,31882,HOKKHZGPKSLGJE-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2761410,31882,CN[C@H](CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2761411,31885,FTTGAAZKBNZDCZ-LURJTMIESA-N,InChIKey,1D,N,Y
+2761412,31885,CC(=O)N[C@@H](CCCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2761413,31885,""InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1"",InChI,1D,N,Y
+2761414,31902,[H][C@@]12Cc3cn(C)c4cccc(c34)[C@]1(C[C@@H](COC(=O)c1cncc(Br)c1)CN2C)OC,SMILES,1D,N,Y
+2761415,31902,""InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1"",InChI,1D,N,Y
+2761416,31902,YSEXMKHXIOCEJA-FVFQAYNVSA-N,InChIKey,1D,N,Y
+2761417,31967,ABVCUBUIXWJYSE-GQUPQBGVSA-O,InChIKey,1D,N,Y
+2761418,31967,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2761419,31967,""InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1"",InChI,1D,N,Y
+2762402,38677,JISACBWYRJHSMG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762400,38677,COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C,SMILES,1D,N,Y
+2762401,38677,""InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3"",InChI,1D,N,Y
+2762405,38680,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,SMILES,1D,N,Y
+2762404,38680,""InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)"",InChI,1D,N,Y
+2762403,38680,ZCJPOPBZHLUFHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762408,38682,InChI=1S/CHBr3/c2-1(3)4/h1H,InChI,1D,N,Y
+2762407,38682,DIKBFYAXUHHXCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762406,38682,[H]C(Br)(Br)Br,SMILES,1D,N,Y
+2762409,38691,QOLIPNRNLBQTAU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762410,38691,""InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2"",InChI,1D,N,Y
+2762411,38691,C1Cc2ccccc2OC1c1ccccc1,SMILES,1D,N,Y
+2762413,38703,CC(C)OC(=O)c1ccccc1O,SMILES,1D,N,Y
+2762412,38703,YEULQIJMIOWCHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762414,38703,""InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3"",InChI,1D,N,Y
+2762415,38707,OC(=O)C(S)CC([O-])=O,SMILES,1D,N,Y
+2762417,38707,NJRXVEJTAYWCQJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762416,38707,""InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1"",InChI,1D,N,Y
+2762419,38737,ZOKXUAHZSKEQSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762418,38737,""InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3"",InChI,1D,N,Y
+2762420,38737,CCCCSP(=O)(SCCCC)SCCCC,SMILES,1D,N,Y
+2762423,38792,QXNDZONIWRINJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762422,38792,""InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2"",InChI,1D,N,Y
+2762421,38792,C1CCCNCCC1,SMILES,1D,N,Y
+2762425,38814,BCMCBBGGLRIHSE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762424,38814,InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,InChI,1D,N,Y
+2762426,38814,c1ccc2ocnc2c1,SMILES,1D,N,Y
+2762428,38843,QHOQHJPRIBSPCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762427,38843,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,SMILES,1D,N,Y
+2762429,38843,""InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3"",InChI,1D,N,Y
+2762431,38851,""InChI=1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32"",InChI,1D,N,Y
+2762432,38851,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2762430,38851,BPHQIXJDBIHMLT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762434,38864,CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C,SMILES,1D,N,Y
+2762435,38864,BZNDWPRGXNILMS-VQHVLOKHSA-N,InChIKey,1D,N,Y
+2762433,38864,""InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+"",InChI,1D,N,Y
+2762436,38871,""InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)"",InChI,1D,N,Y
+2762437,38871,CC(O)=CC(O)=O,SMILES,1D,N,Y
+2762438,38871,NVPCGXUWUBHZBD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762439,38874,DPYMFVXJLLWWEU-SFOWXEAESA-N,InChIKey,1D,N,Y
+2762441,38874,FC(F)O[C@H](F)C(F)(F)F,SMILES,1D,N,Y
+2762440,38874,""InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1"",InChI,1D,N,Y
+2762442,38881,CXJSOEPQXUCJSA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762444,38881,""InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3"",InChI,1D,N,Y
+2762443,38881,CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1,SMILES,1D,N,Y
+2762446,38898,MOXBCYIWIODTKI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762447,38898,CN(C)c1ccc(cc1)[N+]#N,SMILES,1D,N,Y
+2762445,38898,""InChI=1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1"",InChI,1D,N,Y
+2762449,38909,BSVBQGMMJUBVOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762450,38909,[Na+].[Na+].[Na+].[O-]B([O-])[O-],SMILES,1D,N,Y
+2762448,38909,InChI=1S/BO3.3Na/c2-1(3)4;;;/q-3;3*+1,InChI,1D,N,Y
+2762451,38940,CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C,SMILES,1D,N,Y
+2762453,38940,""InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-"",InChI,1D,N,Y
+2762452,38940,WINHZLLDWRZWRT-ATVHPVEESA-N,InChIKey,1D,N,Y
+2762454,38953,""InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1"",InChI,1D,N,Y
+2762455,38953,HOYXPMHLHJOGHD-CZYKHXBRSA-N,InChIKey,1D,N,Y
+2762456,38953,[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21,SMILES,1D,N,Y
+2762457,38969,""InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m0/s1"",InChI,1D,N,Y
+2762459,38969,GSQUXSFTXJRLQJ-WBADGQHESA-N,InChIKey,1D,N,Y
+2762458,38969,[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21,SMILES,1D,N,Y
+2762462,38978,""InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3"",InChI,1D,N,Y
+2762461,38978,Cc1cc(C)c(C)cc1C,SMILES,1D,N,Y
+2762460,38978,SQNZJJAZBFDUTD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762465,39005,""InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)"",InChI,1D,N,Y
+2762463,39005,OS(=O)(=O)CCN1CCOCC1,SMILES,1D,N,Y
+2762464,39005,SXGZJKUKBWWHRA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762466,39016,USAAEUHMVCSUQS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762467,39016,""InChI=1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16"",InChI,1D,N,Y
+2762468,39016,FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,SMILES,1D,N,Y
+2762470,39028,""InChI=1S/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3"",InChI,1D,N,Y
+2762469,39028,CCCCC1CCCO1,SMILES,1D,N,Y
+2762471,39028,GBOMEIMCQWMHGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763188,41630,BHLMCOCHAVMHLD-REOHCLBHSA-N,InChIKey,1D,N,Y
+2763186,41630,""InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1"",InChI,1D,N,Y
+2763187,41630,[H]S(=O)C[C@H](N)C(O)=O,SMILES,1D,N,Y
+2764138,44964,PZNQZSRPDOEBMS-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2764139,44964,IC=1C=CC(C[C@@H](C(O)=O)N)=CC1,SMILES,1D,N,Y
+2764137,44964,""InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1"",InChI,1D,N,Y
+2764142,44975,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,InChI,1D,N,Y
+2764141,44975,c1cnc2c(c1)ccc1cccnc21,SMILES,1D,N,Y
+2764140,44975,DGEZNRSVGBDHLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764146,44981,OCCCOP(O)(O)=O,SMILES,1D,N,Y
+2764147,44981,""InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)"",InChI,1D,N,Y
+2764148,44981,HYCSHFLKPSMPGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764156,44992,""InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)"",InChI,1D,N,Y
+2764157,44992,Nc1nc2nccnc2c(=O)[nH]1,SMILES,1D,N,Y
+2764155,44992,HNXQXTQTPAJEJL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761422,31973,[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2761421,31973,""InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1"",InChI,1D,N,Y
+2761420,31973,BBTOYUUSUQNIIY-ANPZCEIESA-N,InChIKey,1D,N,Y
+2761424,32115,PJBHNEIXNNZROX-QBMVVDGVSA-O,InChIKey,1D,N,Y
+2761425,32115,O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2761426,32115,""InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1"",InChI,1D,N,Y
+2761429,32120,""InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1"",InChI,1D,N,Y
+2761427,32120,Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O,SMILES,1D,N,Y
+2761428,32120,RKSUYBCOVNCALL-NTVURLEBSA-N,InChIKey,1D,N,Y
+2761431,32170,""InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1"",InChI,1D,N,Y
+2761430,32170,FFCSPKNZHGIDQM-CGAOXQFVSA-N,InChIKey,1D,N,Y
+2761432,32170,[H+].Cc1ccc(cc1)S([O-])(=O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C,SMILES,1D,N,Y
+2761435,32201,""InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3"",InChI,1D,N,Y
+2761434,32201,RZKZJERAFMFNMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761433,32201,Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12,SMILES,1D,N,Y
+2761436,32205,Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12,SMILES,1D,N,Y
+2761438,32205,""InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)"",InChI,1D,N,Y
+2761437,32205,BJSNGVYBQJIGRT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761440,32206,""InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3"",InChI,1D,N,Y
+2761441,32206,COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C,SMILES,1D,N,Y
+2761439,32206,FHUWFKLKKCQTOL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761444,32209,CCDBRFCICQZPPE-DNQXCXABSA-N,InChIKey,1D,N,Y
+2761442,32209,""InChI=1S/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1"",InChI,1D,N,Y
+2761443,32209,COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C,SMILES,1D,N,Y
+2761446,32216,RVBRTNPNFYFDMZ-SPIKMXEPSA-N,InChIKey,1D,N,Y
+2761445,32216,""InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-"",InChI,1D,N,Y
+2761447,32216,[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1,SMILES,1D,N,Y
+2761449,32259,WTMXVVQBBRYSLL-SPIKMXEPSA-N,InChIKey,1D,N,Y
+2761448,32259,""InChI=1S/C21H24F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-"",InChI,1D,N,Y
+2761450,32259,[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,SMILES,1D,N,Y
+2761453,32296,""InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m011/s1"",InChI,1D,N,Y
+2761451,32296,CILBMBUYJCWATM-IJDPFCGHSA-N,InChIKey,1D,N,Y
+2761452,32296,O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC,SMILES,1D,N,Y
+2761456,32298,LYGPBZVKGHHTIE-HUBYJIGHSA-N,InChIKey,1D,N,Y
+2761455,32298,""InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1"",InChI,1D,N,Y
+2761454,32298,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2761458,32312,""InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2"",InChI,1D,N,Y
+2761459,32312,RZLVQBNCHSJZPX-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761457,32312,[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2761461,32330,CXQWRCVTCMQVQX-GJZGRUSLSA-N,InChIKey,1D,N,Y
+2761460,32330,""InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1"",InChI,1D,N,Y
+2761462,32330,O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2761465,32361,""InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1"",InChI,1D,N,Y
+2762474,39062,[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O,SMILES,1D,N,Y
+2762472,39062,""InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)"",InChI,1D,N,Y
+2762473,39062,DBXNUXBLKRLWFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762476,39076,""InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)"",InChI,1D,N,Y
+2762477,39076,[H][N+]1(CCCS([O-])(=O)=O)CCOCC1,SMILES,1D,N,Y
+2762475,39076,DVLFYONBTKHTER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762478,39100,""InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1"",InChI,1D,N,Y
+2762480,39100,CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C,SMILES,1D,N,Y
+2762479,39100,XLOPRKKSAJMMEW-SFYZADRCSA-N,InChIKey,1D,N,Y
+2762483,39112,COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl,SMILES,1D,N,Y
+2762481,39112,UBPYILGKFZZVDX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762482,39112,""InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)"",InChI,1D,N,Y
+2762484,39156,ClC1CCCCC1,SMILES,1D,N,Y
+2762485,39156,""InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2"",InChI,1D,N,Y
+2762486,39156,UNFUYWDGSFDHCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762489,39160,YECWTLGLNDDPGE-YPBJGXFISA-N,InChIKey,1D,N,Y
+2762487,39160,C[C@H](\C=C(C)\C=C\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C,SMILES,1D,N,Y
+2762488,39160,""InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1"",InChI,1D,N,Y
+2762491,39165,""InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-"",InChI,1D,N,Y
+2762490,39165,WCXDHFDTOYPNIE-ZSOIEALJSA-N,InChIKey,1D,N,Y
+2762492,39165,CN(Cc1ccc(Cl)nc1)C(\C)=N/C#N,SMILES,1D,N,Y
+2762495,39169,[O-][N+](=O)\N=C1\NCCN1Cc1ccc(Cl)nc1,SMILES,1D,N,Y
+2762493,39169,YWTYJOPNNQFBPC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762494,39169,""InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)"",InChI,1D,N,Y
+2762496,39174,Clc1ccccn1,SMILES,1D,N,Y
+2762497,39174,OKDGRDCXVWSXDC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762498,39174,InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,InChI,1D,N,Y
+2762501,39185,""InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3"",InChI,1D,N,Y
+2762499,39185,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O,SMILES,1D,N,Y
+2762500,39185,NWWZPOKUUAIXIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762503,39187,KLEYVGWAORGTIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762502,39187,InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H,InChI,1D,N,Y
+2762504,39187,Clc1nccs1,SMILES,1D,N,Y
+2762506,39197,C1CSSCS1,SMILES,1D,N,Y
+2762505,39197,CKNHWDCFHMOKLL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762507,39197,InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2,InChI,1D,N,Y
+2762508,39240,""InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-"",InChI,1D,N,Y
+2762510,39240,CC(C)=CCC\C(C)=C/C\C=C(/C)C=C,SMILES,1D,N,Y
+2762509,39240,CXENHBSYCFFKJS-DZKMRSEMSA-N,InChIKey,1D,N,Y
+2762512,39242,CC(C)=CCC\C(C)=C/CCC(=C)C=C,SMILES,1D,N,Y
+2762513,39242,JSNRRGGBADWTMC-QINSGFPZSA-N,InChIKey,1D,N,Y
+2762511,39242,""InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-"",InChI,1D,N,Y
+2762515,39250,CC(C)CCCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2762514,39250,""InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)"",InChI,1D,N,Y
+2762516,39250,ZOCYQVNGROEVLU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762518,39254,WHTVZRBIWZFKQO-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2762517,39254,""InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1"",InChI,1D,N,Y
+2762519,39254,CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,SMILES,1D,N,Y
+2762522,39310,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1,SMILES,1D,N,Y
+2762521,39310,QQODLKZGRKWIFG-ZAAXVRCTSA-N,InChIKey,1D,N,Y
+2762520,39310,""InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1"",InChI,1D,N,Y
+2762523,39311,QHMTXANCGGJZRX-WUXMJOGZSA-N,InChIKey,1D,N,Y
+2762524,39311,CC1=NNC(=O)N(C1)\N=C\c1cccnc1,SMILES,1D,N,Y
+2762525,39311,""InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+"",InChI,1D,N,Y
+2762526,39315,InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,InChI,1D,N,Y
+2762528,39315,UXADOQPNKNTIHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762527,39315,Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl,SMILES,1D,N,Y
+2762530,39324,InChI=1S/C2H2N4/c1-3-2-5-6-4-1/h1-2H,InChI,1D,N,Y
+2762531,39324,c1ncnnn1,SMILES,1D,N,Y
+2762529,39324,ZFXBERJDEUDDMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762532,39336,""InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1"",InChI,1D,N,Y
+2762533,39336,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2762534,39336,KAATUXNTWXVJKI-NSHGMRRFSA-N,InChIKey,1D,N,Y
+2762537,39338,""InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1"",InChI,1D,N,Y
+2762536,39338,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2762535,39338,KAATUXNTWXVJKI-GGPKGHCWSA-N,InChIKey,1D,N,Y
+2763233,41794,N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1,SMILES,1D,N,Y
+2763232,41794,""InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+"",InChI,1D,N,Y
+2763231,41794,YKBBTHHMEIPZMC-PSWAGMNNSA-N,InChIKey,1D,N,Y
+2763243,41804,LENAVORGWBTPJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763245,41804,""InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2"",InChI,1D,N,Y
+2763244,41804,C1=CC=NC=C1C2=CC=C(O2)CN,SMILES,1D,N,Y
+2763916,44188,""InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)"",InChI,1D,N,Y
+2763917,44188,UWPJYQYRSWYIGZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763915,44188,Nc1cccc2cc(ccc12)S(O)(=O)=O,SMILES,1D,N,Y
+2763921,44215,""InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1"",InChI,1D,N,Y
+2763922,44215,BAWFJGJZGIEFAR-NNYOXOHSSA-N,InChIKey,1D,N,Y
+2763923,44215,NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2763927,44224,SVTBMSDMJJWYQN-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2763928,44224,C[C@H](O)CC(C)(C)O,SMILES,1D,N,Y
+2763929,44224,""InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1"",InChI,1D,N,Y
+2763938,44235,COc1ccc(CCC(O)=O)cc1OC,SMILES,1D,N,Y
+2763936,44235,LHHKQWQTBCTDQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763937,44235,""InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)"",InChI,1D,N,Y
+2761463,32361,FBUKVWPVBMHYJY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761464,32361,CCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2761466,32372,""InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-"",InChI,1D,N,Y
+2761467,32372,CCCCCC\C=C/CCCCCCCC([O-])=O,SMILES,1D,N,Y
+2761468,32372,SECPZKHBENQXJG-FPLPWBNLSA-M,InChIKey,1D,N,Y
+2761469,32375,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-"",InChI,1D,N,Y
+2761470,32375,C(C/C=C\CCCCCCCCCCC)CCC(=O)[O-],SMILES,1D,N,Y
+2761471,32375,CNVZJPUDSLNTQU-SEYXRHQNSA-M,InChIKey,1D,N,Y
+2761474,32381,""InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)"",InChI,1D,N,Y
+2761472,32381,KHAVLLBUVKBTBG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761473,32381,OC(=O)CCCCCCCC=C,SMILES,1D,N,Y
+2761475,32396,SLXKOJJOQWFEFD-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761476,32396,NCCCCCC([O-])=O,SMILES,1D,N,Y
+2761477,32396,""InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2761480,32399,InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2,InChI,1D,N,Y
+2761478,32399,C1COCCOCCOCCO1,SMILES,1D,N,Y
+2761479,32399,XQQZRZQVBFHBHL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761482,32403,""InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1"",InChI,1D,N,Y
+2761483,32403,SMJRBWINMFUUDS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761481,32403,[O-]C(=O)Cc1cccs1,SMILES,1D,N,Y
+2761486,32449,N[C@H](CS)C([O-])=O,SMILES,1D,N,Y
+2761485,32449,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1"",InChI,1D,N,Y
+2761484,32449,XUJNEKJLAYXESH-UWTATZPHSA-M,InChIKey,1D,N,Y
+2761488,32458,XUJNEKJLAYXESH-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2761487,32458,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1"",InChI,1D,N,Y
+2761489,32458,[NH3+]C(CS)C(O)=O,SMILES,1D,N,Y
+2761490,32512,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O,SMILES,1D,N,Y
+2761492,32512,HNDVDQJCIGZPNO-YFKPBYRVSA-P,InChIKey,1D,N,Y
+2761491,32512,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m0/s1"",InChI,1D,N,Y
+2761494,32523,HNDVDQJCIGZPNO-RXMQYKEDSA-M,InChIKey,1D,N,Y
+2761495,32523,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m1/s1"",InChI,1D,N,Y
+2761493,32523,N[C@H](Cc1c[nH]cn1)C([O-])=O,SMILES,1D,N,Y
+2761496,32532,[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O,SMILES,1D,N,Y
+2761498,32532,HNDVDQJCIGZPNO-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2761497,32532,""InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2"",InChI,1D,N,Y
+2761499,32537,[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O,SMILES,1D,N,Y
+2761500,32537,""InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2761501,32537,WPJRFCZKZXBUNI-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2761503,32542,""InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1"",InChI,1D,N,Y
+2761504,32542,CN[C@@H]1[C@@H](O)C(O)OC[C@]1(C)O,SMILES,1D,N,Y
+2761502,32542,VXWORWYFOFDZLY-FYBJJZIISA-N,InChIKey,1D,N,Y
+2761505,32558,""InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1"",InChI,1D,N,Y
+2761507,32558,[NH3+]CCCC[C@@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2761506,32558,KDXKERNSBIXSRK-RXMQYKEDSA-P,InChIKey,1D,N,Y
+2761509,32564,[NH3+]CCCCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2761508,32564,""InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1"",InChI,1D,N,Y
+2761510,32564,KDXKERNSBIXSRK-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2761511,32575,""InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2761513,32575,[H]C([H])(C=O)[C@@](C)(OC)[C@]([H])(O)[C@]([H])(C)O,SMILES,1D,N,Y
+2761512,32575,AJSDVNKVGFVAQU-XLPZGREQSA-N,InChIKey,1D,N,Y
+2761514,32594,InChI=1S/Ba,InChI,1D,N,Y
+2761516,32594,[Ba],SMILES,1D,N,Y
+2761515,32594,DSAJWYNOEDNPEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761517,32596,""InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2"",InChI,1D,N,Y
+2761518,32596,[Ca++].[H]OP([O-])([O-])=O,SMILES,1D,N,Y
+2761519,32596,FUFJGUQYACFECW-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761525,32623,ROHFNLRQFUQHCH-RXMQYKEDSA-M,InChIKey,1D,N,Y
+2761523,32623,""InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1"",InChI,1D,N,Y
+2761524,32623,CC(C)C[C@@H](N)C([O-])=O,SMILES,1D,N,Y
+2761526,32638,""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1"",InChI,1D,N,Y
+2761528,32638,CSCC[C@@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2761527,32638,FFEARJCKVFRZRR-SCSAIBSYSA-O,InChIKey,1D,N,Y
+2761529,32643,""InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)"",InChI,1D,N,Y
+2761531,32643,CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O,SMILES,1D,N,Y
+2761530,32643,RDZNZFGKEVDNPK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761532,32646,""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1"",InChI,1D,N,Y
+2761534,32646,CSCCC([NH3+])C(O)=O,SMILES,1D,N,Y
+2761533,32646,FFEARJCKVFRZRR-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2761536,32663,CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1,SMILES,1D,N,Y
+2761537,32663,UKFQQYJAYUAYES-DTMHFWPESA-O,InChIKey,1D,N,Y
+2762540,39343,""InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m1/s1"",InChI,1D,N,Y
+2762538,39343,CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,SMILES,1D,N,Y
+2762539,39343,FJDPATXIBIBRIM-VSKRKVRLSA-N,InChIKey,1D,N,Y
+2762541,39345,VTJMSIIXXKNIDJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762543,39345,CC(C)C(C(O)=O)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2762542,39345,""InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)"",InChI,1D,N,Y
+2762546,39348,""InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3"",InChI,1D,N,Y
+2762544,39348,YREQHYQNNWYQCJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762545,39348,CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2762548,39358,AKLOLDQYWQAREW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762547,39358,Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2762549,39358,""InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H"",InChI,1D,N,Y
+2762551,39361,YXWCBRDRVXHABN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762550,39361,""InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3"",InChI,1D,N,Y
+2762552,39361,CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1,SMILES,1D,N,Y
+2762555,39375,""InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)"",InChI,1D,N,Y
+2762553,39375,PCKNFPQPGUWFHO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762554,39375,Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1,SMILES,1D,N,Y
+2762558,39382,""InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)"",InChI,1D,N,Y
+2762556,39382,RYLHNOVXKPXDIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762557,39382,Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F,SMILES,1D,N,Y
+2762561,39385,""InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)"",InChI,1D,N,Y
+2762559,39385,NJPPVKZQTLUDBO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762560,39385,FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl,SMILES,1D,N,Y
+2762562,39391,SMKRKQBMYOFFMU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762564,39391,CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C,SMILES,1D,N,Y
+2762563,39391,""InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3"",InChI,1D,N,Y
+2762566,39392,CC1(C)[C@@H](\C=C2/CCSC2=O)[C@H]1C(=O)OCC1=COC(CC2=CC=CC=C2)=C1,SMILES,1D,N,Y
+2762565,39392,""InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1"",InChI,1D,N,Y
+2762567,39392,UGWALRUNBSBTGI-ZKMZRDRYSA-N,InChIKey,1D,N,Y
+2762568,39420,""InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)"",InChI,1D,N,Y
+2762569,39420,MWMPEAHGUXCSMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762570,39420,CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2762573,39422,CCCCCCCCS(O)(=O)=O,SMILES,1D,N,Y
+2762571,39422,""InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)"",InChI,1D,N,Y
+2762572,39422,WLGDAKIJYPIYLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762576,39455,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2762574,39455,TVHAZVBUYQMHBC-SNHXEXRGSA-N,InChIKey,1D,N,Y
+2762575,39455,""InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1"",InChI,1D,N,Y
+2762577,39470,[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2762579,39470,NTIXLLFKQPXXAX-QMLOBEDSSA-L,InChIKey,1D,N,Y
+2762578,39470,""InChI=1S/C12H18O13.2Na/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-;;/m0../s1"",InChI,1D,N,Y
+2762580,39481,""InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2"",InChI,1D,N,Y
+2762582,39481,ClC(=C)C=C,SMILES,1D,N,Y
+2762581,39481,YACLQRRMGMJLJV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762585,39485,""InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1"",InChI,1D,N,Y
+2762583,39485,NBYCDVVSYOMFMS-VMPREFPWSA-N,InChIKey,1D,N,Y
+2762584,39485,COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1,SMILES,1D,N,Y
+2762589,39505,NCC1(CCCC1)c1ccccc1,SMILES,1D,N,Y
+2762591,39505,SJWOFBVBNFLWLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762590,39505,""InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2"",InChI,1D,N,Y
+2763273,41899,ZRKZFNZPJKEWPC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763275,41899,""InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3"",InChI,1D,N,Y
+2763274,41899,C([N+](C)([O-])C)CCCCCCCCC,SMILES,1D,N,Y
+2763277,41921,C1C=Cc2ccccc12,SMILES,1D,N,Y
+2763276,41921,""InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2"",InChI,1D,N,Y
+2763278,41921,YBYIRNPNPLQARY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763294,41967,""InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)"",InChI,1D,N,Y
+2763296,41967,OC(=O)C(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2763295,41967,PYHXGXCGESYPCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763298,41974,IQUHNCOJRJBMSU-CQSZACIVSA-N,InChIKey,1D,N,Y
+2763299,41974,C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2763297,41974,""InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1"",InChI,1D,N,Y
+2764058,44630,OEIJHBUUFURJLI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764056,44630,""InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2"",InChI,1D,N,Y
+2764057,44630,OCCCCCCCCO,SMILES,1D,N,Y
+2764076,44680,CCCCCC(=O)CC(O)=O,SMILES,1D,N,Y
+2764074,44680,""InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2764075,44680,FWNRRWJFOZIGQZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761535,32663,""InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1"",InChI,1D,N,Y
+2761538,32671,[S-]CNC[S-],SMILES,1D,N,Y
+2761539,32671,""InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2"",InChI,1D,N,Y
+2761540,32671,UQYHHBYNPBMDEF-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761542,32673,""InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1"",InChI,1D,N,Y
+2761543,32673,ZDXPYRJPNDTMRX-GSVOUGTGSA-O,InChIKey,1D,N,Y
+2761541,32673,NC(=O)CC[C@@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2761545,32690,ODKSFYDXXFIFQN-SCSAIBSYSA-P,InChIKey,1D,N,Y
+2761546,32690,NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2761544,32690,""InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m1/s1"",InChI,1D,N,Y
+2761549,32712,N[C@@H](Cc1c[n]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2761548,32712,""InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m0/s1"",InChI,1D,N,Y
+2761547,32712,UMQXPTSGLUXAQK-VIFPVBQESA-N,InChIKey,1D,N,Y
+2761551,32728,[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2761550,32728,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1"",InChI,1D,N,Y
+2761552,32728,QIVBCDIJIAJPQS-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2761554,32800,O[C@H](C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2761553,32800,""InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1"",InChI,1D,N,Y
+2761555,32800,IWYDHOAUDWTVEP-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2761558,32809,""InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1"",InChI,1D,N,Y
+2761557,32809,N[C@@H](C(O)CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2761556,32809,LKZIEAUIOCGXBY-AOIFVJIMSA-N,InChIKey,1D,N,Y
+2761559,32815,OC(=O)C(O)=Cc1ccccc1,SMILES,1D,N,Y
+2761560,32815,DEDGUGJNLNLJSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761561,32815,""InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)"",InChI,1D,N,Y
+2761564,32820,C[C@@H](O)[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2761563,32820,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1"",InChI,1D,N,Y
+2761562,32820,AYFVYJQAPQTCCC-GBXIJSLDSA-M,InChIKey,1D,N,Y
+2761567,32828,AYFVYJQAPQTCCC-STHAYSLISA-O,InChIKey,1D,N,Y
+2761566,32828,""InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1"",InChI,1D,N,Y
+2761565,32828,C[C@H](O)[C@@H]([NH3+])C(O)=O,SMILES,1D,N,Y
+2761568,32863,[H]N([*])[*],SMILES,1D,N,Y
+2761569,32916,ZPBSAMLXSQCSOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761570,32916,OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O,SMILES,1D,N,Y
+2761571,32916,""InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)"",InChI,1D,N,Y
+2761573,32927,LQERIDTXQFOHKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761572,32927,CCCCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2761574,32927,""InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3"",InChI,1D,N,Y
+2761577,32943,ZYURHZPYMFLWSH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761575,32943,CCCCCCCCCCCCCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2761576,32943,""InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3"",InChI,1D,N,Y
+2761578,32948,""InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1"",InChI,1D,N,Y
+2761579,32948,CPGCVOVWHCWVTP-LJAQVGFWSA-N,InChIKey,1D,N,Y
+2761580,32948,CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC,SMILES,1D,N,Y
+2761581,32975,""InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1"",InChI,1D,N,Y
+2761583,32975,OC(=O)[C@H]1CCCC(=N1)C(O)=O,SMILES,1D,N,Y
+2761582,32975,CXMBCXQHOXUCEO-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2761585,32984,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2761584,32984,""InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1"",InChI,1D,N,Y
+2761586,32984,ZIOILIBSCHTXHY-XXTOJQTLSA-N,InChIKey,1D,N,Y
+2761587,32993,APTCBRLTBRHWIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761588,32993,[U++],SMILES,1D,N,Y
+2761589,32993,InChI=1S/U/q+2,InChI,1D,N,Y
+2761592,32999,OGPBJKLSAFTDLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761590,32999,[Eu],SMILES,1D,N,Y
+2761591,32999,InChI=1S/Eu,InChI,1D,N,Y
+2761593,33006,[Cr++],SMILES,1D,N,Y
+2761595,33006,InChI=1S/Cr/q+2,InChI,1D,N,Y
+2761594,33006,UZEDIBTVIIJELN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761597,33023,[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC,SMILES,1D,N,Y
+2761598,33023,""InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1"",InChI,1D,N,Y
+2761596,33023,UKVVPDHLUHAJNZ-UXHICEINSA-N,InChIKey,1D,N,Y
+2762605,39547,PHIQHXFUZVPYII-ZCFIWIBFSA-O,InChIKey,1D,N,Y
+2762604,39547,""InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1"",InChI,1D,N,Y
+2762606,39547,C[N+](C)(C)C[C@H](O)CC(O)=O,SMILES,1D,N,Y
+2762631,39637,""InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1"",InChI,1D,N,Y
+2762632,39637,CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1,SMILES,1D,N,Y
+2762633,39637,RIKCMKYTGBHVSX-IHRRRGAJSA-N,InChIKey,1D,N,Y
+2763325,42085,""InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1"",InChI,1D,N,Y
+2763326,42085,C[C@H](N)[C@H](N)CCCCCC(O)=O,SMILES,1D,N,Y
+2763324,42085,KCEGBPIYGIWCDH-JGVFFNPUSA-N,InChIKey,1D,N,Y
+2763341,42111,C[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2763340,42111,""InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1"",InChI,1D,N,Y
+2763339,42111,JVTAAEKCZFNVCJ-UWTATZPHSA-N,InChIKey,1D,N,Y
+2764183,45116,IJDQETGUEUJVTB-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2764184,45116,Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1,SMILES,1D,N,Y
+2764182,45116,""InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1"",InChI,1D,N,Y
+2764188,45120,""InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1"",InChI,1D,N,Y
+2764189,45120,CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2764190,45120,QVAGJHIIXLLVCI-KSGPIMHQSA-N,InChIKey,1D,N,Y
+2761600,33025,""InChI=1S/C39H33N5O8.Eu/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52;/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4"",InChI,1D,N,Y
+2761601,33025,LKEOPFHYBLEOQI-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2761599,33025,[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12,SMILES,1D,N,Y
+2761602,33031,KOTQLLUQLXWWDK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761604,33031,InChI=1S/6CO.Cr/c6*1-2;,InChI,1D,N,Y
+2761603,33031,[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O],SMILES,1D,N,Y
+2761605,33033,KDVFRMMRZOCFLS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761607,33033,""InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)"",InChI,1D,N,Y
+2761606,33033,CCCC(=O)C(O)=O,SMILES,1D,N,Y
+2761608,33038,AHXGRMIPHCAXFP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761609,33038,InChI=1S/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2,InChI,1D,N,Y
+2761610,33038,Cl[Cr](Cl)(=O)=O,SMILES,1D,N,Y
+2761611,33048,InChI=1S/Cr.6FH/h;6*1H/q+5;;;;;;/p-6,InChI,1D,N,Y
+2761612,33048,F[Cr-](F)(F)(F)(F)F,SMILES,1D,N,Y
+2761613,33048,NPLKMUKNZSVPSR-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2761614,33050,ZOMNIUBKTOKEHS-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761615,33050,Cl[Hg][Hg]Cl,SMILES,1D,N,Y
+2761616,33050,InChI=1S/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2,InChI,1D,N,Y
+2761618,33061,""InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1"",InChI,1D,N,Y
+2761619,33061,QMKYBPDZANOJGF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761617,33061,OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O,SMILES,1D,N,Y
+2761622,33074,InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H,InChI,1D,N,Y
+2761620,33074,GUVXZFRDPCKWEM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761621,33074,C1=CC2=CC=CC2=C1,SMILES,1D,N,Y
+2761625,33080,InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H,InChI,1D,N,Y
+2761624,33080,SLGBZMMZGDRARJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761623,33080,c1ccc2c(c1)c1ccccc1c1ccccc21,SMILES,1D,N,Y
+2761628,33106,CC[As+](CC)(CC)CC,SMILES,1D,N,Y
+2761627,33106,""InChI=1S/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1"",InChI,1D,N,Y
+2761626,33106,BFWXBFLSSRYKCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761631,33110,YASNYMOWPQKVTK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761629,33110,[H][As]([H])[As]([H])[H],SMILES,1D,N,Y
+2761630,33110,InChI=1S/As2H4/c1-2/h1-2H2,InChI,1D,N,Y
+2761634,33116,OCVXZQOKBHXGRU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761633,33116,[I+],SMILES,1D,N,Y
+2761632,33116,InChI=1S/I/q+1,InChI,1D,N,Y
+2761635,33125,InChI=1S/OP/c1-2/q-1,InChI,1D,N,Y
+2761637,33125,SFBRJKRKUUTKHL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761636,33125,O=[P-],SMILES,1D,N,Y
+2761638,33163,""InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1"",InChI,1D,N,Y
+2761639,33163,[O-]C(=O)CCCCCCCC=C,SMILES,1D,N,Y
+2761640,33163,KHAVLLBUVKBTBG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761643,33171,""InChI=1S/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-"",InChI,1D,N,Y
+2761642,33171,FXHSCLHPAXBJGN-VRPJMXLBSA-N,InChIKey,1D,N,Y
+2761641,33171,c1ccc2cc-3c(cc2c1)-c1cc2ccccc2cc1-c1cc2ccccc2cc1-c1cc2ccccc2cc-31,SMILES,1D,N,Y
+2761646,33186,CUONGYYJJVDODC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761644,33186,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,InChI,1D,N,Y
+2761645,33186,N#CCC#N,SMILES,1D,N,Y
+2761647,33190,[H]C(=O)CC([O-])=O,SMILES,1D,N,Y
+2761649,33190,OAKURXIZZOAYBC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761648,33190,""InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1"",InChI,1D,N,Y
+2761650,33196,YYLQUHNPNCGKJQ-NHYDCYSISA-L,InChIKey,1D,N,Y
+2761651,33196,""InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1"",InChI,1D,N,Y
+2761652,33196,N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2761654,33217,VEORPZCZECFIRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761655,33217,""InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3"",InChI,1D,N,Y
+2761653,33217,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,SMILES,1D,N,Y
+2761658,33222,LYNARWYQOUZXDY-MXCYJBDUSA-N,InChIKey,1D,N,Y
+2761657,33222,c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1,SMILES,1D,N,Y
+2761656,33222,""InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,19-18-"",InChI,1D,N,Y
+2761659,33271,[H]\C([*])=N/[*],SMILES,1D,N,Y
+2761662,33276,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1,SMILES,1D,N,Y
+2761660,33276,""InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1"",InChI,1D,N,Y
+2761661,33276,ODADKLYLWWCHNB-LDYBVBFYSA-N,InChIKey,1D,N,Y
+2761664,33279,[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C,SMILES,1D,N,Y
+2761665,33279,""InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1"",InChI,1D,N,Y
+2761663,33279,RMDJVOZETBHEAR-LQYWTLTGSA-N,InChIKey,1D,N,Y
+2761667,33313,InChI=1S/Po,InChI,1D,N,Y
+2761668,33313,HZEBHPIOVYHPMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761666,33313,[Po],SMILES,1D,N,Y
+2761671,33330,SIXSYDAISGFNSX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761669,33330,[Sc],SMILES,1D,N,Y
+2761670,33330,InChI=1S/Sc,InChI,1D,N,Y
+2761672,33336,[La],SMILES,1D,N,Y
+2762653,39733,MLSAQOINCGAULQ-QLTSDVKISA-N,InChIKey,1D,N,Y
+2762652,39733,C/1CC2=C(\C1=N/O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C,SMILES,1D,N,Y
+2762654,39733,""InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-"",InChI,1D,N,Y
+2762657,39740,HBUBKKRHXORPQB-UUOKFMHZSA-N,InChIKey,1D,N,Y
+2762656,39740,Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2762655,39740,""InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2762665,39745,""InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1"",InChI,1D,N,Y
+2762666,39745,[H]OP([O-])(=O)O[H],SMILES,1D,N,Y
+2762664,39745,NBIIXXVUZAFLBC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2763975,44343,""InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1"",InChI,1D,N,Y
+2763976,44343,O[C@H]1C=Cc2ccccc2[C@H]1O,SMILES,1D,N,Y
+2763977,44343,QPUHWUSUBHNZCG-VHSXEESVSA-N,InChIKey,1D,N,Y
+2761673,33336,FZLIPJUXYLNCLC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761674,33336,InChI=1S/La,InChI,1D,N,Y
+2761675,33361,[Mt],SMILES,1D,N,Y
+2761676,33371,InChI=1S/Tc/i1+1,InChI,1D,N,Y
+2761678,33371,[99Tc],SMILES,1D,N,Y
+2761677,33371,GKLVYJBZJHMRIY-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2761681,33375,InChI=1S/Gd,InChI,1D,N,Y
+2761679,33375,[Gd],SMILES,1D,N,Y
+2761680,33375,UIWYJDYFSGRHKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761683,33391,[Bk],SMILES,1D,N,Y
+2761684,33391,PWVKJRSRVJTHTR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761682,33391,InChI=1S/Bk,InChI,1D,N,Y
+2761685,33423,[*+6],SMILES,1D,N,Y
+2761688,33450,""InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4"",InChI,1D,N,Y
+2761686,33450,TWLXDPFBEPBAQB-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2761687,33450,OI([O-])([O-])([O-])([O-])=O,SMILES,1D,N,Y
+2761690,33463,""InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1"",InChI,1D,N,Y
+2761689,33463,[H]P(O)(=O)OP([H])([O-])=O,SMILES,1D,N,Y
+2761691,33463,XQRLCLUYWUNEEH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761693,33467,FTFMSLKBXSATDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761694,33467,[P+],SMILES,1D,N,Y
+2761692,33467,InChI=1S/P/q+1,InChI,1D,N,Y
+2761696,33502,InChI=1S/Fr/q+1,InChI,1D,N,Y
+2761697,33502,[Fr+],SMILES,1D,N,Y
+2761695,33502,OCABHVDKBUNYTK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761698,33543,BDHFUVZGWQCTTF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761699,33543,""InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1"",InChI,1D,N,Y
+2761700,33543,[H]S([O-])(=O)=O,SMILES,1D,N,Y
+2761703,33602,BBB,SMILES,1D,N,Y
+2761702,33602,""InChI=1S/B3H5/c1-3-2/h3H,1-2H2"",InChI,1D,N,Y
+2761701,33602,KQMRUNBOMVINMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761706,33611,""InChI=1S/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11"",InChI,1D,N,Y
+2761704,33611,[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]822[B]933[B]%1045[B]6123,SMILES,1D,N,Y
+2761705,33611,IETQMFJBTNNARX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761708,33686,InChI=1S/He2/c1-2/q-1,InChI,1D,N,Y
+2761709,33686,[He][He-],SMILES,1D,N,Y
+2761707,33686,TUONMHFMKUTRCM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761710,33723,[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe+]41,SMILES,1D,N,Y
+2761711,33723,ISVAEKDKOPJTJN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761712,33723,InChI=1S/4Fe.4S/q;;;+1;;;;,InChI,1D,N,Y
+2761714,33783,[Be],SMILES,1D,N,Y
+2761715,33783,InChI=1S/Be,InChI,1D,N,Y
+2761713,33783,ATBAMAFKBVZNFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761716,33891,[H][N]([H])([H])[Rh+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H],SMILES,1D,N,Y
+2761718,33891,JGYYKTIOJIEIKU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761717,33891,InChI=1S/6H3N.Rh/h6*1H3;/q;;;;;;+3,InChI,1D,N,Y
+2761719,34058,C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1,SMILES,1D,N,Y
+2761720,34058,JOZICAJUSHUZLD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761721,34058,""InChI=1S/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3"",InChI,1D,N,Y
+2761724,34117,OGBUMNBNEWYMNJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761723,34117,CCCCCCCCCCCCCCCCCCOCC(O)CO,SMILES,1D,N,Y
+2761722,34117,""InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3"",InChI,1D,N,Y
+2761727,34205,InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H,InChI,1D,N,Y
+2761726,34205,XBTHILIDLBPRPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761725,34205,Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl,SMILES,1D,N,Y
+2761729,34215,ONNCPBRWFSKDMQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761728,34215,InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H,InChI,1D,N,Y
+2761730,34215,Clc1cccc(c1)-c1cc(Cl)ccc1Cl,SMILES,1D,N,Y
+2761731,34222,IUYHQGMDSZOPDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761733,34222,Clc1ccc(-c2ccccc2)c(Cl)c1Cl,SMILES,1D,N,Y
+2761732,34222,InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H,InChI,1D,N,Y
+2761735,34225,Clc1ccc(Cl)c(-c2ccccc2)c1Cl,SMILES,1D,N,Y
+2761736,34225,LVROLHVSYNLFBE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761734,34225,InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H,InChI,1D,N,Y
+2761739,34230,""InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1"",InChI,1D,N,Y
+2761737,34230,IDKLJIUIJUVJNR-JSEKUSAISA-N,InChIKey,1D,N,Y
+2763429,42465,""InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)"",InChI,1D,N,Y
+2763431,42465,CCIVGXIOQKPBKL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763430,42465,CCS(O)(=O)=O,SMILES,1D,N,Y
+2763451,42528,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES,1D,N,Y
+2763452,42528,FJGXDMQHNYEUHI-LRFIHEIOSA-N,InChIKey,1D,N,Y
+2764098,44842,COCCOCCOCCOC,SMILES,1D,N,Y
+2764100,44842,""InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3"",InChI,1D,N,Y
+2764099,44842,YFNKIDBQEZZDLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764107,44884,CCCCCO,SMILES,1D,N,Y
+2764109,44884,AMQJEAYHLZJPGS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764108,44884,""InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3"",InChI,1D,N,Y
+2764111,44887,LVNGJLRDBYCPGB-KDXMTYKHSA-O,InChIKey,1D,N,Y
+2764110,44887,""InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1"",InChI,1D,N,Y
+2764112,44887,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2764123,44915,OLBCVFGFOZPWHH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764122,44915,""InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3"",InChI,1D,N,Y
+2764124,44915,CC(C)c1cccc(C(C)C)c1O,SMILES,1D,N,Y
+2764127,44920,UWHCKJMYHZGTIT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764126,44920,""InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2"",InChI,1D,N,Y
+2764125,44920,OCCOCCOCCOCCO,SMILES,1D,N,Y
+2761738,34230,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(O)=O,SMILES,1D,N,Y
+2761742,34246,Clc1ccc(Cl)c(c1)-c1ccccc1,SMILES,1D,N,Y
+2761741,34246,KKQWHYGECTYFIA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761740,34246,InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H,InChI,1D,N,Y
+2761743,34251,YGYNBBAUIYTWBF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761745,34251,""InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3"",InChI,1D,N,Y
+2761744,34251,Cc1ccc2cc(C)ccc2c1,SMILES,1D,N,Y
+2761747,34304,DIRFUJHNVNOBMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761746,34304,""InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)"",InChI,1D,N,Y
+2761748,34304,CCC(C)c1ccccc1OC(=O)NC,SMILES,1D,N,Y
+2761749,34310,IOWMKBFJCNLRTC-XWXSNNQWSA-N,InChIKey,1D,N,Y
+2761750,34310,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C,SMILES,1D,N,Y
+2761751,34310,""InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2761754,34367,VCCBEIPGXKNHFW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761752,34367,""InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H"",InChI,1D,N,Y
+2761753,34367,C1=C(C=CC(C2=CC=C(C=C2)O)=C1)O,SMILES,1D,N,Y
+2761755,34380,VYQNWZOUAUKGHI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761756,34380,OC1=CC=C(OCC2=CC=CC=C2)C=C1,SMILES,1D,N,Y
+2761757,34380,""InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2"",InChI,1D,N,Y
+2761758,34591,InChI=1S/CHBrCl2/c2-1(3)4/h1H,InChI,1D,N,Y
+2761759,34591,FMWLUWPQPKEARP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761760,34591,[H]C(Cl)(Cl)Br,SMILES,1D,N,Y
+2761761,34650,C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCNCS([O-])(=O)=O)=O)CCNCS([O-])(=O)=O)=O)CC(C)C)=O)CC(C)C)=O)CCNCS([O-])(=O)=O)=O)=O)CCNCS([O-])(=O)=O)=O)[C@@H](C)O)=O)CCNCS([O-])(=O)=O)=O)CCC[C@@H](C*)C.[Na+].[Na+].[Na+].[Na+].[Na+],SMILES,1D,N,Y
+2761763,34760,XDNBJTQLKCIJBV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761764,34760,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O,SMILES,1D,N,Y
+2761762,34760,""InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3"",InChI,1D,N,Y
+2761765,34761,COP(=S)(OC)Oc1ccc(SC)c(C)c1,SMILES,1D,N,Y
+2761766,34761,""InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3"",InChI,1D,N,Y
+2761767,34761,PNVJTZOFSHSLTO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761768,34764,""InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1"",InChI,1D,N,Y
+2761770,34764,WXURHACBFYSXBI-GQKYHHCASA-N,InChIKey,1D,N,Y
+2761769,34764,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2761773,34801,SDMSCIWHRZJSRN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761771,34801,CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1,SMILES,1D,N,Y
+2761772,34801,""InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3"",InChI,1D,N,Y
+2761776,34836,[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O,SMILES,1D,N,Y
+2761774,34836,""InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1"",InChI,1D,N,Y
+2761775,34836,NRZPASQBOYNGHR-HWROMZCQSA-M,InChIKey,1D,N,Y
+2761778,34863,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC,SMILES,1D,N,Y
+2761777,34863,""InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1"",InChI,1D,N,Y
+2761779,34863,ZKRPGPZHULJLKJ-JHRQRACZSA-N,InChIKey,1D,N,Y
+2761781,34911,""InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3"",InChI,1D,N,Y
+2761782,34911,RLLPVAHGXHCWKJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761780,34911,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2761783,34912,""InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-"",InChI,1D,N,Y
+2761784,34912,[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,SMILES,1D,N,Y
+2761785,34912,HYYMPXVEPSKZOU-SPIKMXEPSA-N,InChIKey,1D,N,Y
+2761788,34934,ISEUFVQQFVOBCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761787,34934,COc1nc(NC(C)C)nc(NC(C)C)n1,SMILES,1D,N,Y
+2761786,34934,""InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)"",InChI,1D,N,Y
+2761789,34938,""InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)"",InChI,1D,N,Y
+2761791,34938,CNC(=O)Oc1ccccc1OC(C)C,SMILES,1D,N,Y
+2761790,34938,ISRUGXGCCGIOQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761793,34939,""InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1"",InChI,1D,N,Y
+2761794,34939,ANOICLBSJIMQTA-WXGBOJPQSA-N,InChIKey,1D,N,Y
+2761792,34939,CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O,SMILES,1D,N,Y
+2761796,35017,ZBBCUBMBMZNEME-QBGWIPKPSA-L,InChIKey,1D,N,Y
+2761795,35017,[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O,SMILES,1D,N,Y
+2762734,39916,""InChI=1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1"",InChI,1D,N,Y
+2762733,39916,AWOSZNMNWGRQCU-SJWRPRNESA-N,InChIKey,1D,N,Y
+2762735,39916,CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC,SMILES,1D,N,Y
+2762750,39955,""InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1"",InChI,1D,N,Y
+2762749,39955,C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O,SMILES,1D,N,Y
+2762748,39955,SQCDMTZMCHZYGO-FZMZJTMJSA-N,InChIKey,1D,N,Y
+2762765,39992,Cn1c(N)ccnc1=O,SMILES,1D,N,Y
+2762763,39992,""InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3"",InChI,1D,N,Y
+2762764,39992,KOLPWZCZXAMXKS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763450,42528,""InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1"",InChI,1D,N,Y
+2763454,42530,CC(=O)OO,SMILES,1D,N,Y
+2763453,42530,""InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3"",InChI,1D,N,Y
+2763455,42530,KFSLWBXXFJQRDL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763456,42534,""InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1"",InChI,1D,N,Y
+2763458,42534,MUMGGOZAMZWBJJ-KZYORJDKSA-N,InChIKey,1D,N,Y
+2763457,42534,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O,SMILES,1D,N,Y
+2763463,42588,""InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+"",InChI,1D,N,Y
+2763464,42588,AKJHMTWEGVYYSE-FXILSDISSA-N,InChIKey,1D,N,Y
+2763462,42588,CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1,SMILES,1D,N,Y
+2764219,45260,LLNQWPTUJJYTTE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764220,45260,Ic1cn[nH]c1,SMILES,1D,N,Y
+2764218,45260,""InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)"",InChI,1D,N,Y
+2764229,45293,""InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1"",InChI,1D,N,Y
+2764228,45293,LDQKDRLEMKIYMC-XMMPIXPASA-N,InChIKey,1D,N,Y
+2764227,45293,[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1,SMILES,1D,N,Y
+2764230,45312,""InChI=1S/C5H11NO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m0/s1"",InChI,1D,N,Y
+2764232,45312,N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2764231,45312,UUSMORJRYZFLSS-RSJOWCBRSA-N,InChIKey,1D,N,Y
+2764238,45366,Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2764237,45366,KBBKHMIEEMSXSM-JVXZTZIISA-N,InChIKey,1D,N,Y
+2764236,45366,""InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1"",InChI,1D,N,Y
+2764244,45373,FDDDEECHVMSUSB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764243,45373,""InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)"",InChI,1D,N,Y
+2764242,45373,Nc1ccc(cc1)S(N)(=O)=O,SMILES,1D,N,Y
+2764245,45379,""InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)"",InChI,1D,N,Y
+2764247,45379,CNC(O)=O,SMILES,1D,N,Y
+2764246,45379,UFEJKYYYVXYMMS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764252,45389,AWMVMTVKBNGEAK-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2764251,45389,C1O[C@@H]1c1ccccc1,SMILES,1D,N,Y
+2761797,35017,""InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1"",InChI,1D,N,Y
+2761798,35032,GOHNIXDAQODZKP-OZPSOFALSA-N,InChIKey,1D,N,Y
+2761799,35032,""InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1"",InChI,1D,N,Y
+2761800,35032,CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2761803,35109,O[Sr],SMILES,1D,N,Y
+2761802,35109,InChI=1S/H2O.Sr/h1H2;/q;+1/p-1,InChI,1D,N,Y
+2761801,35109,HGDJQLJUGUXYKQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761805,35114,CC(C)C(C(O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2761804,35114,""InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2761806,35114,RNQHMTFBUSSBJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761808,35169,[H]O[V]([O-])(=O)O[H],SMILES,1D,N,Y
+2761809,35169,InChI=1S/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2,InChI,1D,N,Y
+2761807,35169,GFEYTWVSRDLPLE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761812,35170,[V],SMILES,1D,N,Y
+2761810,35170,LEONUFNNVUYDNQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761811,35170,InChI=1S/V,InChI,1D,N,Y
+2761814,35173,UQIGQRSJIKIPKZ-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2761813,35173,""InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2761815,35173,OC[C@H](O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2761816,35177,CCCCC(=O)C([O-])=O,SMILES,1D,N,Y
+2761817,35177,""InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1"",InChI,1D,N,Y
+2761818,35177,XNIHZNNZJHYHLC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761820,35243,[NH3+]C(CO)C([O-])=O,SMILES,1D,N,Y
+2761821,35243,""InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)"",InChI,1D,N,Y
+2761819,35243,MTCFGRXMJLQNBG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761822,35261,UXGVMFHEKMGWMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761824,35261,c1ccc2cocc2c1,SMILES,1D,N,Y
+2761823,35261,InChI=1S/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H,InChI,1D,N,Y
+2761827,35265,""InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m1/s1"",InChI,1D,N,Y
+2761826,35265,N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2761825,35265,QOYUHKALUMVCHB-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2761828,35289,InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H,InChI,1D,N,Y
+2761829,35289,RELMFMZEBKVZJC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761830,35289,Clc1cccc(Cl)c1Cl,SMILES,1D,N,Y
+2761833,35298,MWPLVEDNUUSJAV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761832,35298,c1ccc2cc3ccccc3cc2c1,SMILES,1D,N,Y
+2761831,35298,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,InChI,1D,N,Y
+2761834,35322,RQEUFEKYXDPUSK-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2761836,35322,C[C@@H](N)c1ccccc1,SMILES,1D,N,Y
+2761835,35322,""InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1"",InChI,1D,N,Y
+2761839,35325,DIDREYHESYMPRP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761838,35325,InChI=1S/H6N2/c1-2/h1-2H3/q+2,InChI,1D,N,Y
+2761837,35325,[NH3+][NH3+],SMILES,1D,N,Y
+2761842,35412,[*]N([*])C([*])([*])N([*])[*],SMILES,1D,N,Y
+2761845,35419,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO,SMILES,1D,N,Y
+2761844,35419,""InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2761843,35419,QCSROMOVNFYJNF-CCDZVGGQSA-N,InChIKey,1D,N,Y
+2761846,35422,OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2761848,35422,""InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)"",InChI,1D,N,Y
+2761847,35422,JBGHTSSFSSUKLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761849,35431,""InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1"",InChI,1D,N,Y
+2761851,35431,N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O,SMILES,1D,N,Y
+2761850,35431,NBAZIIRGURJZJA-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2761852,35433,YYRMJZQKEFZXMX-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2761854,35433,[Ca++].OP(O)([O-])=O.OP(O)([O-])=O,SMILES,1D,N,Y
+2761853,35433,""InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2"",InChI,1D,N,Y
+2761856,35458,InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3,InChI,1D,N,Y
+2761857,35458,VYLVYHXQOHJDJL-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2761855,35458,Cl[Ce](Cl)Cl,SMILES,1D,N,Y
+2761860,35465,PJHOFUXBXJNUAC-KTKRTIGZSA-N,InChIKey,1D,N,Y
+2761858,35465,CCCCCCCC\C=C/CCCCCC(O)=O,SMILES,1D,N,Y
+2761859,35465,""InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-"",InChI,1D,N,Y
+2761861,35525,UACIBCPNAKBWHX-YTLBIWTGSA-N,InChIKey,1D,N,Y
+2761862,35525,""InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1"",InChI,1D,N,Y
+2761863,35525,[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2,SMILES,1D,N,Y
+2761864,35527,""InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1"",InChI,1D,N,Y
+2761865,35527,[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2,SMILES,1D,N,Y
+2761866,35527,UACIBCPNAKBWHX-ROIMOXLHSA-N,InChIKey,1D,N,Y
+2761868,35538,INLFWQCRAJUDCR-JCKOLVSCSA-N,InChIKey,1D,N,Y
+2762790,40116,""InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3"",InChI,1D,N,Y
+2762791,40116,YKYONYBAUNKHLG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762792,40116,CCCOC(C)=O,SMILES,1D,N,Y
+2763509,42787,""InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1"",InChI,1D,N,Y
+2763508,42787,OGMKEJTXCCFISS-MROQNXINSA-N,InChIKey,1D,N,Y
+2763507,42787,OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1,SMILES,1D,N,Y
+2763531,42893,""InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1"",InChI,1D,N,Y
+2763532,42893,OKJUVEGXNINONS-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2763533,42893,C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1,SMILES,1D,N,Y
+2764009,44419,""InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2764008,44419,SWRPIVXPHLYETN-BVWHHUJWSA-N,InChIKey,1D,N,Y
+2764010,44419,C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2764023,44482,""InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)"",InChI,1D,N,Y
+2764024,44482,BIMZLRFONYSTPT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764025,44482,OC(=O)CNC(=O)C(O)=O,SMILES,1D,N,Y
+2764026,44499,IJXHLVMUNBOGRR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764028,44499,""InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3"",InChI,1D,N,Y
+2764027,44499,CCCCCCCCC(=O)OC,SMILES,1D,N,Y
+2764037,44534,""InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1"",InChI,1D,N,Y
+2764035,44534,CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O,SMILES,1D,N,Y
+2764036,44534,PHSRRHGYXQCRPU-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2764044,44592,IOWYALZFEJOVHO-HDICACEKSA-N,InChIKey,1D,N,Y
+2764045,44592,C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c1ccccc21,SMILES,1D,N,Y
+2764046,44592,""InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+"",InChI,1D,N,Y
+2764047,44597,""InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+"",InChI,1D,N,Y
+2764049,44597,C1(=C(C(CCC1(C)C)=O)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C,SMILES,1D,N,Y
+2764048,44597,PLIUCYCUYQIBDZ-RMWYGNQTSA-N,InChIKey,1D,N,Y
+2761867,35538,""InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1"",InChI,1D,N,Y
+2761869,35538,[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2,SMILES,1D,N,Y
+2761872,35565,c1c[nH]nn1,SMILES,1D,N,Y
+2761870,35565,""InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)"",InChI,1D,N,Y
+2761871,35565,QWENRTYMTSOGBR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761874,35590,RFJPSAYWKBGVAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761875,35590,CCOc1cc2OC(C)(C)C=Cc2cc1OC,SMILES,1D,N,Y
+2761873,35590,""InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3"",InChI,1D,N,Y
+2761877,35593,C1C=COC=C1,SMILES,1D,N,Y
+2761878,35593,""InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2"",InChI,1D,N,Y
+2761876,35593,MRUWJENAYHTDQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761880,35596,NZGWDASTMWDZIW-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2761881,35596,C[C@@H]1CCC(C(=O)C1)=C(C)C,SMILES,1D,N,Y
+2761879,35596,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1"",InChI,1D,N,Y
+2761882,35597,ZCQWOFVYLHDMMC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761884,35597,c1cocn1,SMILES,1D,N,Y
+2761883,35597,InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H,InChI,1D,N,Y
+2761885,35601,""InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2"",InChI,1D,N,Y
+2761887,35601,C1Oc2ccccc2C=C1,SMILES,1D,N,Y
+2761886,35601,KYNSBQPICQTCGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761889,35619,QWCKQJZIFLGMSD-VKHMYHEASA-N,InChIKey,1D,N,Y
+2761888,35619,CC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2761890,35619,""InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2761893,35639,[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2,SMILES,1D,N,Y
+2761892,35639,""InChI=1S/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/t12-,13+,14+,15-/m0/s1"",InChI,1D,N,Y
+2761891,35639,WEUSZYFSAZZUMH-YJNKXOJESA-N,InChIKey,1D,N,Y
+2761894,35643,CN1CCc2cccc3-c4ccccc4CC1c23,SMILES,1D,N,Y
+2761896,35643,""InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3"",InChI,1D,N,Y
+2761895,35643,BZKUYNBAFQJRDM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761898,35646,""InChI=1S/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/t11-,14-,15+/m0/s1"",InChI,1D,N,Y
+2761899,35646,CDIONMUWHFYLPO-TUKIKUTGSA-N,InChIKey,1D,N,Y
+2761897,35646,[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H],SMILES,1D,N,Y
+2761902,35653,YRMJWKVAHZDIHE-DEYYWGMASA-N,InChIKey,1D,N,Y
+2761900,35653,""InChI=1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14-,18-/m0/s1"",InChI,1D,N,Y
+2761901,35653,[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12,SMILES,1D,N,Y
+2761905,35654,""InChI=1S/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1"",InChI,1D,N,Y
+2761904,35654,NXFSUTOLIGTJLJ-QXGSTGNESA-N,InChIKey,1D,N,Y
+2761903,35654,[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12,SMILES,1D,N,Y
+2761906,35656,InChI=1S/N.3O.Os/q;;;-1;,InChI,1D,N,Y
+2761907,35656,[O-][Os](=O)(=O)#N,SMILES,1D,N,Y
+2761908,35656,GNDOGZCHPZXPCG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761911,35669,""InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1"",InChI,1D,N,Y
+2761910,35669,CCEFMUBVSUDRLG-KXUCPTDWSA-N,InChIKey,1D,N,Y
+2761909,35669,[H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C,SMILES,1D,N,Y
+2761913,35694,""InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1"",InChI,1D,N,Y
+2761915,35694,OC(=O)C1(CCC1)C([O-])=O,SMILES,1D,N,Y
+2761914,35694,CCQPAEQGAVNNIA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761916,35700,[O-]C(=O)\C=C/c1ccccc1,SMILES,1D,N,Y
+2761917,35700,WBYWAXJHAXSJNI-SREVYHEPSA-M,InChIKey,1D,N,Y
+2761918,35700,""InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-"",InChI,1D,N,Y
+2761921,35825,""InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)"",InChI,1D,N,Y
+2761919,35825,IWYDHOAUDWTVEP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761920,35825,OC(C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2761922,35862,CLKOFPXJLQSYAH-ABRJDSQDSA-N,InChIKey,1D,N,Y
+2761924,35862,CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC,SMILES,1D,N,Y
+2761923,35862,""InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1"",InChI,1D,N,Y
+2761927,35872,[AsH-][As--],SMILES,1D,N,Y
+2761925,35872,QIKGIPSHGTXOOO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761926,35872,InChI=1S/As2H/c1-2/h1H/q-3,InChI,1D,N,Y
+2761930,35890,CP(C)C,SMILES,1D,N,Y
+2761928,35890,InChI=1S/C3H9P/c1-4(2)3/h1-3H3,InChI,1D,N,Y
+2761929,35890,YWWDBCBWQNCYNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761932,35899,[H]\C(C)=C/C([O-])=O,SMILES,1D,N,Y
+2761933,35899,LDHQCZJRKDOVOX-NSCUHMNNSA-M,InChIKey,1D,N,Y
+2761931,35899,""InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+"",InChI,1D,N,Y
+2762842,40265,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2762841,40265,""InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1"",InChI,1D,N,Y
+2762843,40265,KILNVBDSWZSGLL-KXQOOQHDSA-O,InChIKey,1D,N,Y
+2763538,42896,""InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2763537,42896,JUSMHIGDXPKSID-DVKNGEFBSA-N,InChIKey,1D,N,Y
+2763539,42896,OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2763546,42946,""InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)"",InChI,1D,N,Y
+2763547,42946,VPVSTMAPERLKKM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763548,42946,O=C1NC2NC(=O)NC2N1,SMILES,1D,N,Y
+2763577,43088,N[C@@H](CCCNC(=N)NO)C(O)=O,SMILES,1D,N,Y
+2763578,43088,FQWRAVYMZULPNK-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2763576,43088,""InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1"",InChI,1D,N,Y
+2763581,43089,""InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)"",InChI,1D,N,Y
+2763580,43089,NC(=N)NO,SMILES,1D,N,Y
+2763579,43089,WFBHRSAKANVBKH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763583,43103,JTTHKOPSMAVJFE-VIFPVBQESA-N,InChIKey,1D,N,Y
+2763582,43103,N[C@@H](CCc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2763584,43103,""InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1"",InChI,1D,N,Y
+2760855,28952,""InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2760854,28952,XMRPGKVKISIQBV-BJMCWZGWSA-N,InChIKey,1D,N,Y
+2760853,28952,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2760856,28959,FLLUEFJGXSALFO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760858,28959,Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2760857,28959,""InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H"",InChI,1D,N,Y
+2760860,28960,OC\C=C\Cl,SMILES,1D,N,Y
+2760859,28960,""InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+"",InChI,1D,N,Y
+2760861,28960,HJGHXDNIPAWLLE-OWOJBTEDSA-N,InChIKey,1D,N,Y
+2760864,28964,SBPBPUFWNOBPMN-CECATXLMSA-N,InChIKey,1D,N,Y
+2760863,28964,""InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2760862,28964,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1,SMILES,1D,N,Y
+2760866,28969,CN(C)CCc1c[nH]c2ccccc12,SMILES,1D,N,Y
+2760865,28969,DMULVCHRPCFFGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760867,28969,""InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3"",InChI,1D,N,Y
+2760868,28971,AVKUERGKIZMTKX-NJBDSQKTSA-N,InChIKey,1D,N,Y
+2760869,28971,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O,SMILES,1D,N,Y
+2760870,28971,""InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1"",InChI,1D,N,Y
+2760871,28979,Oc1cccc(-c2ccc(Cl)cc2)c1O,SMILES,1D,N,Y
+2760872,28979,""InChI=1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H"",InChI,1D,N,Y
+2760873,28979,DVSRTUCUOATCJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760876,28987,""InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1"",InChI,1D,N,Y
+2760875,28987,[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C,SMILES,1D,N,Y
+2760874,28987,RSWGJHLUYNHPMX-ONCXSQPRSA-N,InChIKey,1D,N,Y
+2760877,29001,""InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1"",InChI,1D,N,Y
+2760879,29001,CC(=C)[C@H](CCC(C)=O)CC([O-])=O,SMILES,1D,N,Y
+2760878,29001,NJOIWWRMLFSDTM-SECBINFHSA-M,InChIKey,1D,N,Y
+2760882,29013,""InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1"",InChI,1D,N,Y
+2760881,29013,[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C,SMILES,1D,N,Y
+2760880,29013,IECPWNUMDGFDKC-MZJAQBGESA-N,InChIKey,1D,N,Y
+2760883,29019,CCCCCCCCC(O)=O,SMILES,1D,N,Y
+2760885,29019,FBUKVWPVBMHYJY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760884,29019,""InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)"",InChI,1D,N,Y
+2760886,29026,""InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)"",InChI,1D,N,Y
+2760887,29026,OBHRVMZSZIDDEK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760888,29026,CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C,SMILES,1D,N,Y
+2760891,29043,C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12,SMILES,1D,N,Y
+2760889,29043,UUPDCCPAOMDMPT-MTQUCLQASA-N,InChIKey,1D,N,Y
+2760890,29043,""InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1"",InChI,1D,N,Y
+2760893,29051,IGWCSVFNNDSUBK-HYSPDNIISA-N,InChIKey,1D,N,Y
+2760894,29051,""InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1"",InChI,1D,N,Y
+2760892,29051,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2760896,29104,UWWOIRWVTCLRBA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760897,29104,[K-],SMILES,1D,N,Y
+2760895,29104,InChI=1S/K/q-1,InChI,1D,N,Y
+2760898,29120,InChI=1S/NO/c1-2/q+1,InChI,1D,N,Y
+2760899,29120,N#[O+],SMILES,1D,N,Y
+2760900,29120,KEJOCWOXCDWNID-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760905,29211,""InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)"",InChI,1D,N,Y
+2760904,29211,[H]OS(=O)(=O)OS(=O)(=O)O[H],SMILES,1D,N,Y
+2760903,29211,VFNGKCDDZUSWLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760908,29215,SUHKCRJAAHZROE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760906,29215,InChI=1S/Se/q-1,InChI,1D,N,Y
+2760907,29215,[Se-],SMILES,1D,N,Y
+2760909,29222,InChI=1S/ClO/c1-2/q-1,InChI,1D,N,Y
+2760911,29222,[O-]Cl,SMILES,1D,N,Y
+2760910,29222,WQYVRQLZKVEZGA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760913,29233,InChI=1S/p+1/i/hD,InChI,1D,N,Y
+2761934,35918,""InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1"",InChI,1D,N,Y
+2761935,35918,BIBZWCCWSCCFBB-MKCYZYCBSA-N,InChIKey,1D,N,Y
+2761936,35918,[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3,SMILES,1D,N,Y
+2761937,35927,MAYPHUUCLRDEAZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761939,35927,InChI=1S/Cl2O2/c1-3-4-2,InChI,1D,N,Y
+2761938,35927,ClOOCl,SMILES,1D,N,Y
+2761941,35929,RHMZKSWPMYAOAZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761942,35929,CCOOCC,SMILES,1D,N,Y
+2761940,35929,""InChI=1S/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3"",InChI,1D,N,Y
+2761944,35932,CCC(C)C(=O)C(O)=O,SMILES,1D,N,Y
+2761943,35932,JVQYSWDUAOAHFM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761945,35932,""InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)"",InChI,1D,N,Y
+2761948,35933,C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12,SMILES,1D,N,Y
+2761947,35933,UFJOYVQIDSNLHC-YQQAZPJKSA-N,InChIKey,1D,N,Y
+2761946,35933,""InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1"",InChI,1D,N,Y
+2761949,35948,""InChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1"",InChI,1D,N,Y
+2761951,35948,KNZUAMRYQXIWSR-RUAUHYFQSA-N,InChIKey,1D,N,Y
+2761950,35948,[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC,SMILES,1D,N,Y
+2761953,35962,""InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)"",InChI,1D,N,Y
+2761954,35962,[H]C(C)=CC([H])=CC(O)=O,SMILES,1D,N,Y
+2761952,35962,WSWCOQWTEOXDQX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761957,35994,""InChI=1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1"",InChI,1D,N,Y
+2761955,35994,HHXMXAQDOUCLDN-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2761956,35994,[H][C@@]12CC(=O)N1C=CS2,SMILES,1D,N,Y
+2761959,35998,IIYFAKIEWZDVMP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761958,35998,""InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3"",InChI,1D,N,Y
+2761960,35998,CCCCCCCCCCCCC,SMILES,1D,N,Y
+2761962,36011,YCVPRTHEGLPYPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761961,36011,[H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1,SMILES,1D,N,Y
+2761963,36011,""InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H"",InChI,1D,N,Y
+2761966,36015,CC(Cl)(Cl)Cl,SMILES,1D,N,Y
+2761965,36015,""InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3"",InChI,1D,N,Y
+2761964,36015,UOCLXMDMGBRAIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761967,36038,CDCGSBZGVNFCSW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761969,36038,[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC,SMILES,1D,N,Y
+2761968,36038,""InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)"",InChI,1D,N,Y
+2761970,36042,[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC,SMILES,1D,N,Y
+2761972,36042,AIFURHAYMCAHOM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761971,36042,""InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)"",InChI,1D,N,Y
+2761973,36066,O[C@H]1C[C@@H](O)[C@H]([*])[C@H]1[*],SMILES,1D,N,Y
+2761974,36070,SAFPKZVKJOBAIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761975,36070,InChI=1S/3Al/q;;-1,InChI,1D,N,Y
+2761976,36070,[Al]1=[Al-]=[Al]1,SMILES,1D,N,Y
+2761979,36101,NNQSGBRGJHSRFN-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2761977,36101,""InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m0/s1"",InChI,1D,N,Y
+2761978,36101,C1Oc2ccccc2C[C@@H]1c1ccccc1,SMILES,1D,N,Y
+2761982,36120,InChI=1S/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1,InChI,1D,N,Y
+2761981,36120,WVIICGIFSIBFOG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761980,36120,c1cc[o+]cc1,SMILES,1D,N,Y
+2761983,36124,AAWZDTNXLSGCEK-DRMQKGJZSA-N,InChIKey,1D,N,Y
+2761985,36124,O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2761984,36124,""InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m0/s1"",InChI,1D,N,Y
+2761988,36163,ZGGYGTCPXNDTRV-PRYGPKJJSA-L,InChIKey,1D,N,Y
+2761987,36163,C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C([H])=O)[Fe]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O,SMILES,1D,N,Y
+2761986,36163,""InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1"",InChI,1D,N,Y
+2761991,36196,""InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1"",InChI,1D,N,Y
+2761990,36196,KOZCINYDCJVLDW-LWXZRZDISA-N,InChIKey,1D,N,Y
+2761989,36196,[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]1(CC[C@H](C)CN1)O2,SMILES,1D,N,Y
+2761994,36218,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2761993,36218,GUBGYTABKSRVRQ-DCSYEGIMSA-N,InChIKey,1D,N,Y
+2761992,36218,""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1"",InChI,1D,N,Y
+2761996,36220,CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O,SMILES,1D,N,Y
+2762876,40448,InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,InChI,1D,N,Y
+2762875,40448,RZVHIXYEVGDQDX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762874,40448,O=C1c2ccccc2C(=O)c2ccccc12,SMILES,1D,N,Y
+2762877,40454,""InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1"",InChI,1D,N,Y
+2762878,40454,NDQDTBCXPOIQGT-UHNJQBFTSA-N,InChIKey,1D,N,Y
+2762879,40454,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2762882,40467,""InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10-,13-,24?/m1/s1"",InChI,1D,N,Y
+2762880,40467,RMAOLICYOBWFLA-VCZNENMGSA-N,InChIKey,1D,N,Y
+2762881,40467,C[S+](CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2762890,40519,ORILYTVJVMAKLC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762891,40519,C1C2CC3CC1CC(C2)C3,SMILES,1D,N,Y
+2762889,40519,""InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2"",InChI,1D,N,Y
+2762892,40536,HFKKMXCOJQIYAH-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2762893,40536,N[C@@H](CCCCB(O)O)C([O-])=O,SMILES,1D,N,Y
+2762894,40536,""InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2762902,40583,""InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1"",InChI,1D,N,Y
+2762903,40583,IGSYEZFZPOZFNC-MMGXBETBSA-N,InChIKey,1D,N,Y
+2762901,40583,O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2762907,40595,""InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1"",InChI,1D,N,Y
+2762909,40595,RNBGYGVWRKECFJ-ZXXMMSQZSA-N,InChIKey,1D,N,Y
+2762908,40595,O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O,SMILES,1D,N,Y
+2763594,43136,KYNFOMQIXZUKRK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763596,43136,""InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2"",InChI,1D,N,Y
+2763595,43136,OCCSSCCO,SMILES,1D,N,Y
+2763643,43275,""InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3"",InChI,1D,N,Y
+2763644,43275,QIVFMUVBIHIZAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763642,43275,CCCCCCCCCCCCCCCCS(F)(=O)=O,SMILES,1D,N,Y
+2760912,29233,GPRLSGONYQIRFK-DYCDLGHISA-N,InChIKey,1D,N,Y
+2760914,29233,[2H+],SMILES,1D,N,Y
+2760917,29234,GPRLSGONYQIRFK-MNYXATJNSA-N,InChIKey,1D,N,Y
+2760915,29234,InChI=1S/p+1/i/hT,InChI,1D,N,Y
+2760916,29234,[3H+],SMILES,1D,N,Y
+2760918,29243,O[As]([O-])[O-],SMILES,1D,N,Y
+2760920,29243,RJFGWSIMCQVVJS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760919,29243,InChI=1S/AsHO3/c2-1(3)4/h2H/q-2,InChI,1D,N,Y
+2760922,29244,RFYHRLFROMBLKN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760923,29244,InChI=1S/Mn.4O/q;;3*-1,InChI,1D,N,Y
+2760921,29244,[O-][Mn]([O-])([O-])=O,SMILES,1D,N,Y
+2760924,29248,[O-]Br=O,SMILES,1D,N,Y
+2760926,29248,""InChI=1S/BrHO2/c2-1-3/h(H,2,3)/p-1"",InChI,1D,N,Y
+2760925,29248,DKSMCEUSSQTGBK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760929,29249,CUILPNURFADTPE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760928,29249,InChI=1S/BrHO/c1-2/h2H,InChI,1D,N,Y
+2760927,29249,OBr,SMILES,1D,N,Y
+2760930,29252,WBZKQQHYRPRKNJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760931,29252,[H]OS(=O)S(=O)(=O)O[H],SMILES,1D,N,Y
+2760932,29252,""InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)"",InChI,1D,N,Y
+2760935,29267,""InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2"",InChI,1D,N,Y
+2760933,29267,JRKICGRDRMAZLK-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2760934,29267,[O-]S(=O)(=O)OOS([O-])(=O)=O,SMILES,1D,N,Y
+2760937,29273,InChI=1S/H2N2O2/c1-2(3)4/h1H2,InChI,1D,N,Y
+2760938,29273,SFDJOSRHYKHMOK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760936,29273,[H]N([H])[N+]([O-])=O,SMILES,1D,N,Y
+2760940,29282,""InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)"",InChI,1D,N,Y
+2760941,29282,OOP(O)(O)=O,SMILES,1D,N,Y
+2760939,29282,MPNNOLHYOHFJKL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760944,29285,[O-]P([O-])(=O)OOP([O-])([O-])=O,SMILES,1D,N,Y
+2760942,29285,""InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4"",InChI,1D,N,Y
+2760943,29285,NUGJFLYPGQISPX-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2760946,29294,InChI=1S/H2/h1H/i1+1D,InChI,1D,N,Y
+2760945,29294,[2H][2H],SMILES,1D,N,Y
+2760947,29294,UFHFLCQGNIYNRP-VVKOMZTBSA-N,InChIKey,1D,N,Y
+2760950,29302,[3H-],SMILES,1D,N,Y
+2760948,29302,InChI=1S/H/q-1/i1+2,InChI,1D,N,Y
+2760949,29302,KLGZELKXQMTEMM-NJFSPNSNSA-N,InChIKey,1D,N,Y
+2760952,29303,YZCKVEUIGOORGS-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2760953,29303,InChI=1S/H/i1+1,InChI,1D,N,Y
+2760951,29303,[2H],SMILES,1D,N,Y
+2760956,29317,[Se-][H],SMILES,1D,N,Y
+2760955,29317,SPVXKVOXSXTJOY-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760954,29317,InChI=1S/H2Se/h1H2/p-1,InChI,1D,N,Y
+2760959,29337,InChI=1S/H2N/h1H2/q-1,InChI,1D,N,Y
+2760958,29337,HYGWNUKOUCZBND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760957,29337,[H][N-][H],SMILES,1D,N,Y
+2760962,29338,QTLMMXDMXKCANI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760961,29338,InChI=1S/H2N/h1H2/q+1,InChI,1D,N,Y
+2760960,29338,[H][N+][H],SMILES,1D,N,Y
+2760963,29368,NVBFHJWHLNUMCV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760964,29368,NS(N)(=O)=O,SMILES,1D,N,Y
+2760965,29368,""InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)"",InChI,1D,N,Y
+2760966,29382,[O]O[O-],SMILES,1D,N,Y
+2760968,29382,WURFKUQACINBSI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2760967,29382,InChI=1S/HO3/c1-3-2/h1H/p-1,InChI,1D,N,Y
+2760970,29388,InChI=1S/S3/c1-3-2,InChI,1D,N,Y
+2760969,29388,S=S=S,SMILES,1D,N,Y
+2760971,29388,NVSDADJBGGUCLP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760974,29413,CGCDOKHAYHELEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760973,29413,Cl[Cl-],SMILES,1D,N,Y
+2760972,29413,InChI=1S/Cl2/c1-2/q-1,InChI,1D,N,Y
+2760976,29415,OSVXSBDYLRYLIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760977,29415,O=[Cl]=O,SMILES,1D,N,Y
+2760975,29415,InChI=1S/ClO2/c2-1-3,InChI,1D,N,Y
+2760979,29449,JUINSXZKUKVTMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760978,29449,InChI=1S/HN3/c1-3-2/h1H,InChI,1D,N,Y
+2760980,29449,N=[N+]=[N-],SMILES,1D,N,Y
+2760983,29473,CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2760982,29473,MHSFKYBKMYLOCI-IFBDJYIYSA-N,InChIKey,1D,N,Y
+2760981,29473,""InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1"",InChI,1D,N,Y
+2760986,29489,""InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1"",InChI,1D,N,Y
+2760985,29489,RTPWRCREAVUAOI-KSYPWXJLSA-N,InChIKey,1D,N,Y
+2760984,29489,CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2760987,29589,""InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2760989,29589,[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O,SMILES,1D,N,Y
+2760988,29589,YMDYUWHAQBYOMU-HYAYUQHRSA-N,InChIKey,1D,N,Y
+2760991,29593,[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O,SMILES,1D,N,Y
+2760990,29593,IGZIQAJJXGRAJF-TXZPEUJSSA-N,InChIKey,1D,N,Y
+2761997,36220,""InChI=1S/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1"",InChI,1D,N,Y
+2761995,36220,CYCIJLWHNZKKBC-MTFYIJSJSA-N,InChIKey,1D,N,Y
+2762000,36268,GYPPOHOXBAIXMW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2761999,36268,[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O,SMILES,1D,N,Y
+2761998,36268,InChI=1S/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1,InChI,1D,N,Y
+2762001,36282,""InChI=1S/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/t13-,14-,15-/m1/s1"",InChI,1D,N,Y
+2762002,36282,QPRHCMLXIWSVGT-RBSFLKMASA-N,InChIKey,1D,N,Y
+2762003,36282,[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2,SMILES,1D,N,Y
+2762004,36301,C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C)[Fe]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O,SMILES,1D,N,Y
+2762005,36301,""InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1"",InChI,1D,N,Y
+2762006,36301,FISPASSVCDRERW-ARQJTVBPSA-L,InChIKey,1D,N,Y
+2762008,36304,BHPNXACHQYJJJS-CEVVSZFKSA-N,InChIKey,1D,N,Y
+2762007,36304,C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3,SMILES,1D,N,Y
+2762009,36304,""InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-"",InChI,1D,N,Y
+2762010,36312,C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C,SMILES,1D,N,Y
+2762011,36312,""InChI=1S/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/b12-3-/t11-,14-,17+,18+/m1/s1"",InChI,1D,N,Y
+2762012,36312,IYHCUPNFCQEQJQ-NDFCTVCRSA-N,InChIKey,1D,N,Y
+2762013,36323,MZSYZRMPLNZZJS-IHLOFXLRSA-N,InChIKey,1D,N,Y
+2762015,36323,[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3,SMILES,1D,N,Y
+2762014,36323,""InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-30-32-24(14-16-34-30)4-2-6-31(32)36-27-12-9-23-13-15-33-29(19-22)28(23)20-27/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m1/s1"",InChI,1D,N,Y
+2762018,36334,INMHJULHWVWVFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762016,36334,""InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)"",InChI,1D,N,Y
+2762017,36334,OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O,SMILES,1D,N,Y
+2762022,36398,MHRLWUPLSHYLOK-ZXZARUISSA-N,InChIKey,1D,N,Y
+2762021,36398,""InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+"",InChI,1D,N,Y
+2762023,36398,OC(=O)[C@H]1CSC[C@H](N1)C(O)=O,SMILES,1D,N,Y
+2762025,36400,MHRLWUPLSHYLOK-IMJSIDKUSA-N,InChIKey,1D,N,Y
+2762026,36400,OC(=O)[C@@H]1CSC[C@H](N1)C(O)=O,SMILES,1D,N,Y
+2762024,36400,""InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1"",InChI,1D,N,Y
+2762027,36426,c1cc2cccc3[nH]cnc(c1)c23,SMILES,1D,N,Y
+2762029,36426,AAQTWLBJPNLKHT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762028,36426,""InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)"",InChI,1D,N,Y
+2762032,36448,SYVVJZLOTVDBCP-IIPHORNXSA-M,InChIKey,1D,N,Y
+2762030,36448,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC,SMILES,1D,N,Y
+2762031,36448,""InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1"",InChI,1D,N,Y
+2762035,36489,""InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1"",InChI,1D,N,Y
+2762036,36489,O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2,SMILES,1D,N,Y
+2762034,36489,MUOHJTRCBBDUOW-QXYWQCSFSA-N,InChIKey,1D,N,Y
+2762039,36506,""InChI=1S/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1"",InChI,1D,N,Y
+2762037,36506,XKTUNHQVVRTGNO-XYQAPHKRSA-N,InChIKey,1D,N,Y
+2762038,36506,[H][C@]12C[C@@]3([H])[C@H](C)CCC[C@]3(C)[C@@]3([H])CC[C@H](C)[C@]([H])(CCO1)[C@]23C,SMILES,1D,N,Y
+2762041,36511,YSCNMFDFYJUPEF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762042,36511,""InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)"",InChI,1D,N,Y
+2762040,36511,[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N=C=S)c1ccc(cc1S(O)(=O)=O)N=C=S,SMILES,1D,N,Y
+2762043,36538,MWGXDZHCLRMDFE-TZFLZTJBSA-M,InChIKey,1D,N,Y
+2762045,36538,O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O,SMILES,1D,N,Y
+2762044,36538,""InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+"",InChI,1D,N,Y
+2762046,36550,""InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1"",InChI,1D,N,Y
+2762047,36550,WSWCOQWTEOXDQX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762048,36550,[H]C(C)=CC([H])=CC([O-])=O,SMILES,1D,N,Y
+2762051,36555,QSACCXVHEVWNMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762049,36555,CC(=O)Nc1ccccc1C(O)=O,SMILES,1D,N,Y
+2762050,36555,""InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2762919,40677,CKQINRXZVYBCSC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762920,40677,""InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)"",InChI,1D,N,Y
+2762921,40677,Cc1c2ccccc2c(CCC(O)=O)c2ccccc12,SMILES,1D,N,Y
+2762937,40753,AUKRYONWZHRJRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762939,40753,""InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H"",InChI,1D,N,Y
+2762938,40753,Oc1c2ccccc2cc2ccccc12,SMILES,1D,N,Y
+2762952,40822,GZCGUPFRVQAUEE-BGPJRJDNSA-N,InChIKey,1D,N,Y
+2762954,40822,""InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2762953,40822,[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2762972,40889,NC1=NCCS1,SMILES,1D,N,Y
+2763685,43424,VWGLHPDSAYQVRM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763686,43424,CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1,SMILES,1D,N,Y
+2760992,29593,""InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1"",InChI,1D,N,Y
+2760995,29767,InChI=1S/H2NO/c1-2/h1H2,InChI,1D,N,Y
+2760993,29767,YLFIGGHWWPSIEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2760994,29767,[H]N([H])[O],SMILES,1D,N,Y
+2760997,29779,N=C=[Se],SMILES,1D,N,Y
+2760996,29779,InChI=1S/CHNSe/c2-1-3/h2H,InChI,1D,N,Y
+2760998,29779,BITXABIVVURDNX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761001,29789,""InChI=1S/CHO3/c2-1(3)4/h(H,2,3)"",InChI,1D,N,Y
+2760999,29789,ZHUXMBYIONRQQX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761000,29789,[H]OC([O])=O,SMILES,1D,N,Y
+2761004,29800,SEOYNUHKXVGWFU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761002,29800,InChI=1S/N2O3/c3-1-5-2-4,InChI,1D,N,Y
+2761003,29800,O=NON=O,SMILES,1D,N,Y
+2761005,29807,[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O,SMILES,1D,N,Y
+2761006,29807,""InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1"",InChI,1D,N,Y
+2761007,29807,LPLVUJXQOOQHMX-QWBHMCJMSA-K,InChIKey,1D,N,Y
+2761011,29873,O=[Br+],SMILES,1D,N,Y
+2761013,29873,AONHAXGGZGXMAU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761012,29873,InChI=1S/BrO/c1-2/q+1,InChI,1D,N,Y
+2761014,29886,InChI=1S/BrO3/c2-1(3)4/q+1,InChI,1D,N,Y
+2761015,29886,HRSZNUPGQVVJAR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761016,29886,O=[Br+](=O)=O,SMILES,1D,N,Y
+2761017,29906,[O]I(=O)=O,SMILES,1D,N,Y
+2761018,29906,InChI=1S/IO3/c2-1(3)4,InChI,1D,N,Y
+2761019,29906,PQULLWOPQYQVNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761021,29985,[NH3+][C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2761022,29985,""InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2761020,29985,WHUUTDBJXJRKMK-VKHMYHEASA-M,InChIKey,1D,N,Y
+2761024,29989,WHUUTDBJXJRKMK-GSVOUGTGSA-L,InChIKey,1D,N,Y
+2761025,29989,N[C@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2761023,29989,""InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1"",InChI,1D,N,Y
+2761028,29994,N[C@H](CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2761027,29994,""InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1"",InChI,1D,N,Y
+2761026,29994,CKLJMWTZIZZHCS-UWTATZPHSA-L,InChIKey,1D,N,Y
+2761031,30034,COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\C(=C/c5c(C(C)=O)c(C)c6\C=C7/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=c2n3[Mg]n56)[C@H](C)C/4=C/C,SMILES,1D,N,Y
+2761029,30034,""InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1"",InChI,1D,N,Y
+2761030,30034,IOOQHEFLQLMYPZ-GNQFORKWSA-M,InChIKey,1D,N,Y
+2761034,30037,FRJSECSOXKQMOD-HQRMLTQVSA-N,InChIKey,1D,N,Y
+2761032,30037,""InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1"",InChI,1D,N,Y
+2761033,30037,[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C,SMILES,1D,N,Y
+2761036,30044,InChI=1S/O.V,InChI,1D,N,Y
+2761037,30044,IBYSTTGVDIFUAY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761035,30044,O=[V],SMILES,1D,N,Y
+2761038,30047,GRUMUEUJTSXQOI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761039,30047,InChI=1S/2O.V,InChI,1D,N,Y
+2761040,30047,O=[V]=O,SMILES,1D,N,Y
+2761042,30060,[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2761043,30060,InChI=1S/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1,InChI,1D,N,Y
+2761041,30060,MIMJFNVDBPUTPB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761045,30069,[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2761046,30069,DNMNDNSFJMUUFM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761044,30069,InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3,InChI,1D,N,Y
+2761047,30077,NIXONLGLPJQPCW-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2761048,30077,InChI=1S/Au.3FH/h;3*1H/q+3;;;/p-3,InChI,1D,N,Y
+2761049,30077,F[Au](F)F,SMILES,1D,N,Y
+2761051,30093,""InChI=1S/H3N2/c1-2/h1H,2H2"",InChI,1D,N,Y
+2761050,30093,LURQBQNWDYASPJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761052,30093,[H][N]N([H])[H],SMILES,1D,N,Y
+2761054,30102,InChI=1S/N2/c1-2/p+1,InChI,1D,N,Y
+2761053,30102,[H][N+]#N,SMILES,1D,N,Y
+2761055,30102,IJGRMHOSHXDMSA-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2761057,30119,InChI=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6,InChI,1D,N,Y
+2761058,30119,GBFHNZZOZWQQPA-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2761056,30119,Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2761060,30120,InChI=1S/Cl/q+1,InChI,1D,N,Y
+2761061,30120,[Cl+],SMILES,1D,N,Y
+2761059,30120,KVPIFZRDXDYGBA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761063,30122,F[Cl+],SMILES,1D,N,Y
+2761062,30122,InChI=1S/ClF/c1-2/q+1,InChI,1D,N,Y
+2762052,36559,""InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1"",InChI,1D,N,Y
+2762053,36559,Nc1c(O)cccc1C([O-])=O,SMILES,1D,N,Y
+2762054,36559,WJXSWCUQABXPFS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762056,36560,InChI=1S/O.Zn,InChI,1D,N,Y
+2762057,36560,XLOMVQKBTHCTTD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762055,36560,O=[Zn],SMILES,1D,N,Y
+2762058,36577,XSFOMMKLVUIBQB-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2762060,36577,InChI=1S/4CHNS.Hg/c4*2-1-3;/h4*3H;/q;;;;+2/p-4,InChI,1D,N,Y
+2762059,36577,N#CS[Hg--](SC#N)(SC#N)SC#N,SMILES,1D,N,Y
+2762061,36602,""InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1"",InChI,1D,N,Y
+2762062,36602,OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O,SMILES,1D,N,Y
+2762063,36602,VBUYCZFBVCCYFD-NUNKFHFFSA-M,InChIKey,1D,N,Y
+2762065,36614,""InChI=1S/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1"",InChI,1D,N,Y
+2762064,36614,OPCBUBFCCPXFES-NPMIKPEISA-N,InChIKey,1D,N,Y
+2762066,36614,[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3,SMILES,1D,N,Y
+2762068,36632,""InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)"",InChI,1D,N,Y
+2762067,36632,Cc1ccccc1C(O)=O,SMILES,1D,N,Y
+2762069,36632,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762072,36648,""InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1"",InChI,1D,N,Y
+2762070,36648,CCOc1cccc(c1)C([O-])=O,SMILES,1D,N,Y
+2762071,36648,DTFQMPQJMDEWKJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762074,36664,""InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H"",InChI,1D,N,Y
+2762073,36664,QVLMUEOXQBUPAH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762075,36664,[H]C(=C([H])c1ccc(O)cc1)c1ccccc1,SMILES,1D,N,Y
+2762077,36693,InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H,InChI,1D,N,Y
+2762078,36693,Clc1cccc(Cl)c1,SMILES,1D,N,Y
+2762076,36693,ZPQOPVIELGIULI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762080,36696,QZYNWJQFTJXIRN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762081,36696,Clc1cc(Cl)c(Cl)c(Cl)c1,SMILES,1D,N,Y
+2762079,36696,InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,InChI,1D,N,Y
+2762082,36733,[H]C(c1ccc([nH]1)C([H])=C1C=CC(Cc2ccc[nH]2)=N1)=C1C=CC=N1,SMILES,1D,N,Y
+2762084,36733,""InChI=1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,13,21-22H,12H2"",InChI,1D,N,Y
+2762083,36733,VHQVMRJAPIGWAG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762087,36740,CC1=CCC2CC1C2(C)C,SMILES,1D,N,Y
+2762086,36740,GRWFGVWFFZKLTI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762085,36740,""InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3"",InChI,1D,N,Y
+2762088,36742,NFLGAXVYCFJBMK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762089,36742,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3"",InChI,1D,N,Y
+2762090,36742,CC(C)C1CCC(C)CC1=O,SMILES,1D,N,Y
+2762093,36769,[CH]1C=CC=C1,SMILES,1D,N,Y
+2762092,36769,InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H,InChI,1D,N,Y
+2762091,36769,HPYIUKIBUJFXII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762095,36778,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O,SMILES,1D,N,Y
+2762094,36778,""InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1"",InChI,1D,N,Y
+2762096,36778,VNQXSTWCDUXYEZ-LDWIPMOCSA-N,InChIKey,1D,N,Y
+2762099,36792,WSEQXVZVJXJVFP-HXUWFJFHSA-N,InChIKey,1D,N,Y
+2762097,36792,""InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1"",InChI,1D,N,Y
+2762098,36792,CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1,SMILES,1D,N,Y
+2762102,36803,PHTUQLWOUWZIMZ-GZTJUZNOSA-N,InChIKey,1D,N,Y
+2762101,36803,""InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+"",InChI,1D,N,Y
+2762100,36803,CN(C)CC\C=C1/c2ccccc2CSc2ccccc12,SMILES,1D,N,Y
+2762105,36814,""InChI=1S/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3"",InChI,1D,N,Y
+2762104,36814,COCCCCC(=O)c1ccccc1,SMILES,1D,N,Y
+2762103,36814,GMRYZTZQKPZDLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762106,36822,C1CCC(C1)=C1CCCC1,SMILES,1D,N,Y
+2762108,36822,InChI=1S/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2,InChI,1D,N,Y
+2762107,36822,AFQHVWWURXWNGD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762111,36837,[Te-]C#N,SMILES,1D,N,Y
+2762110,36837,InChI=1S/CHNTe/c2-1-3/h3H/p-1,InChI,1D,N,Y
+2762109,36837,FSSLLCCLSQEQDK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762114,36839,N=C=[Te],SMILES,1D,N,Y
+2762113,36839,InChI=1S/CHNTe/c2-1-3/h2H,InChI,1D,N,Y
+2762112,36839,HTNSSPRNWCKXFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762115,36955,""InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)"",InChI,1D,N,Y
+2762117,36955,WNVQBUHCOYRLPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762116,36955,NC(=O)NC(=O)NC(N)=O,SMILES,1D,N,Y
+2762119,36957,""InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)"",InChI,1D,N,Y
+2762118,36957,IYKVLICPFCEZOF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762120,36957,NC(N)=[Se],SMILES,1D,N,Y
+2762121,36959,HDFRDWFLWVCOGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762123,36959,OC(S)=O,SMILES,1D,N,Y
+2762122,36959,""InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)"",InChI,1D,N,Y
+2762125,36967,SC(S)=S,SMILES,1D,N,Y
+2762126,36967,HIZCIEIDIFGZSS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762124,36967,""InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)"",InChI,1D,N,Y
+2762129,36972,[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O,SMILES,1D,N,Y
+2762128,36972,""InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2762127,36972,RDTZLVAIDUPJHK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762970,40889,""InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)"",InChI,1D,N,Y
+2762971,40889,REGFWZVTTFGQOJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762975,40893,""InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1"",InChI,1D,N,Y
+2762974,40893,PVDZDTVFUVTTDU-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2762973,40893,C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C,SMILES,1D,N,Y
+2763684,43424,""InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)"",InChI,1D,N,Y
+2763704,43513,XEMMGXXVANKOFH-RMPHRYRLSA-N,InChIKey,1D,N,Y
+2763703,43513,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2[nH]1,SMILES,1D,N,Y
+2763702,43513,""InChI=1S/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1"",InChI,1D,N,Y
+2763720,43575,N[C@@H](CCCCNC(O)=O)C(O)=O,SMILES,1D,N,Y
+2763721,43575,PWIKLEYMFKCERQ-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2763722,43575,""InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1"",InChI,1D,N,Y
+2763725,43577,[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2763724,43577,""InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1"",InChI,1D,N,Y
+2763723,43577,NNLZBVFSCVTSLA-HXUQBWEZSA-N,InChIKey,1D,N,Y
+2761064,30122,BFNXPMYZRJXOIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761065,30128,InChI=1S/Al.O,InChI,1D,N,Y
+2761067,30128,O=[Al],SMILES,1D,N,Y
+2761066,30128,AIRCTMFFNKZQPN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761069,30129,AENDPCOLKHDBIA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761068,30129,InChI=1S/Al.O/q+1;,InChI,1D,N,Y
+2761070,30129,O=[Al+],SMILES,1D,N,Y
+2761071,30157,[H][B-]([H])([H])[H],SMILES,1D,N,Y
+2761073,30157,InChI=1S/BH4/h1H4/q-1,InChI,1D,N,Y
+2761072,30157,CROBTXVXNQNKKO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761074,30180,InChI=1S/Pb/q+4,InChI,1D,N,Y
+2761075,30180,[Pb+4],SMILES,1D,N,Y
+2761076,30180,TYDJWWAXVOMTQR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761078,30185,[Zn],SMILES,1D,N,Y
+2761077,30185,InChI=1S/Zn,InChI,1D,N,Y
+2761079,30185,HCHKCACWOHOZIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761082,30207,OAICVXFJPJFONN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761081,30207,[P],SMILES,1D,N,Y
+2761080,30207,InChI=1S/P,InChI,1D,N,Y
+2761085,30221,QLNXTEZOQCZJBA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761084,30221,InChI=1S/He/q+1,InChI,1D,N,Y
+2761083,30221,[He+],SMILES,1D,N,Y
+2761086,30233,LDOAUKNENSIPAZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761088,30233,F[N+](F)(F)F,SMILES,1D,N,Y
+2761087,30233,""InChI=1S/F4N/c1-5(2,3)4/q+1"",InChI,1D,N,Y
+2761091,30237,InChI=1S/F2/c1-2/q+1,InChI,1D,N,Y
+2761089,30237,PCZTVBPMAMPCIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761090,30237,F[F+],SMILES,1D,N,Y
+2761092,30249,""InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1"",InChI,1D,N,Y
+2761093,30249,C1=CC=C(C(C(C[C@@H](C(=O)O)N)=O)=C1)NC(=O)[H],SMILES,1D,N,Y
+2761094,30249,BYHJHXPTQMMKCA-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2761097,30281,InChI=1S/H3P/h1H3/q-1,InChI,1D,N,Y
+2761095,30281,WXUZIZZYALWWSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761096,30281,[H][P-]([H])[H],SMILES,1D,N,Y
+2761099,30287,AYGYLFIDAXGERM-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2761098,30287,Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2761100,30287,""InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1"",InChI,1D,N,Y
+2761101,30307,BGNAGOFSEBNIJN-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2761103,30307,N[C@@H](CCC(=O)NCCC1=CNC=N1)C(O)=O,SMILES,1D,N,Y
+2761102,30307,""InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1"",InChI,1D,N,Y
+2761106,30314,OC(=O)CCCC[C@@H]1CCSS1,SMILES,1D,N,Y
+2761105,30314,""InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1"",InChI,1D,N,Y
+2761104,30314,AGBQKNBQESQNJD-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2761109,30321,""InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)"",InChI,1D,N,Y
+2761108,30321,TZGPACAKMCUCKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761107,30321,NC(=O)CO,SMILES,1D,N,Y
+2761111,30326,InChI=1S/Au.4FH/h;4*1H/q+3;;;;/p-4,InChI,1D,N,Y
+2761112,30326,KGIKPRQIGIPFMN-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2761110,30326,F[Au-](F)(F)F,SMILES,1D,N,Y
+2761114,30330,[H][N]([H])([H])[Co++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H],SMILES,1D,N,Y
+2761113,30330,InChI=1S/Co.6H3N/h;6*1H3/q+2;;;;;;,InChI,1D,N,Y
+2761115,30330,JUDIFEZHDXDZRH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761118,30346,[Cu++].NCCN.NCCN,SMILES,1D,N,Y
+2761117,30346,InChI=1S/2C2H8N2.Cu/c2*3-1-2-4;/h2*1-4H2;/q;;+2,InChI,1D,N,Y
+2761116,30346,ATSGLBOJGVTHHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761119,30351,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,InChI,1D,N,Y
+2761120,30351,ROFVEXUMMXZLPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761121,30351,C1=CN=C(C=C1)C1=CC=CC=N1,SMILES,1D,N,Y
+2761124,30367,c1cn[n-]c1,SMILES,1D,N,Y
+2761123,30367,LBLQPCAYBXWESC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761122,30367,InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1,InChI,1D,N,Y
+2761125,30369,InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-2,InChI,1D,N,Y
+2761126,30369,N#C[Ni--](C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2761127,30369,YUMJGKSXLMJMDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761128,30380,VYZQVJMBWRQERX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761129,30380,[H][O]([H])[Ni++]1([O]([H])[H])([O]([H])[H])([O]([H])[H])[N]([H])([H])CC[N]1([H])[H],SMILES,1D,N,Y
+2761130,30380,InChI=1S/C2H8N2.Ni.4H2O/c3-1-2-4;;;;;/h1-4H2;;4*1H2/q;+2;;;;,InChI,1D,N,Y
+2761132,30388,Cl[Ni-](Cl)Cl,SMILES,1D,N,Y
+2761133,30388,RIIFPDUMQWZISY-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2761131,30388,InChI=1S/3ClH.Ni/h3*1H;/q;;;+2/p-3,InChI,1D,N,Y
+2761134,30389,InChI=1S/3FH.Ni/h3*1H;/q;;;+2/p-3,InChI,1D,N,Y
+2761136,30389,F[Ni-](F)F,SMILES,1D,N,Y
+2761135,30389,SQRFIGJRPMXVGC-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2761137,30412,[*++],SMILES,1D,N,Y
+2761139,30422,InChI=1S/Bi.4H/q+1;;;;,InChI,1D,N,Y
+2761138,30422,[H][Bi+]([H])([H])[H],SMILES,1D,N,Y
+2761140,30422,YRPWLKVCRKAUAO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761141,30424,[H][Bi-]([H])[H],SMILES,1D,N,Y
+2761142,30424,InChI=1S/Bi.3H/q-1;;;,InChI,1D,N,Y
+2761143,30424,YDYZZUCYZMTPKI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761146,30430,APFVFJFRJDLVQX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761145,30430,[In],SMILES,1D,N,Y
+2761144,30430,InChI=1S/In,InChI,1D,N,Y
+2761147,30446,[H][Te+][H],SMILES,1D,N,Y
+2761148,30446,InChI=1S/H2Te/h1H2/q+1,InChI,1D,N,Y
+2761149,30446,OENMIUZLVPTFAA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2761150,30466,[H]O[Te]([H])(=O)=O,SMILES,1D,N,Y
+2761151,30466,""InChI=1S/H2O3Te/c1-4(2)3/h4H,(H,1,2,3)"",InChI,1D,N,Y
+2762130,37025,N[C@H](CCCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2762132,37025,""InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1"",InChI,1D,N,Y
+2762131,37025,OYIFNHCXNCRBQI-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2762133,37041,CNC(=O)CCC(=O)C(O)=O,SMILES,1D,N,Y
+2762134,37041,MOIJYNHJLPUMNX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762135,37041,""InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)"",InChI,1D,N,Y
+2762136,37046,RMIANEGNSBUGDJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762137,37046,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3"",InChI,1D,N,Y
+2762138,37046,CC1CCC(C(C)=C)C(=O)C1,SMILES,1D,N,Y
+2762140,37080,[O-]C(=O)C=C,SMILES,1D,N,Y
+2762141,37080,NIXOWILDQLNWCW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762139,37080,""InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1"",InChI,1D,N,Y
+2762142,37145,[H][C@@]1(CCl)CO1,SMILES,1D,N,Y
+2762144,37145,BRLQWZUYTZBJKN-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2762143,37145,""InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1"",InChI,1D,N,Y
+2762145,37174,GKOZKEKDBJADSV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762146,37174,""InChI=1S/H6OSi2/c1-3-2/h1H,3H2,2H3"",InChI,1D,N,Y
+2762147,37174,[H][Si]([H])([H])[Si]([H])([H])O,SMILES,1D,N,Y
+2762149,37212,CCCCC\C=C/CC\C=C\C(O)=O,SMILES,1D,N,Y
+2762148,37212,RFHKVLKBWQIQDY-JFEAUALZSA-N,InChIKey,1D,N,Y
+2762150,37212,""InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+"",InChI,1D,N,Y
+2762151,37252,ZVRMGCSSSYZGSM-CCEZHUSRSA-N,InChIKey,1D,N,Y
+2762152,37252,CCCCCCCCCCCCC\C=C\C(O)=O,SMILES,1D,N,Y
+2762153,37252,""InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+"",InChI,1D,N,Y
+2762155,37257,""InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1"",InChI,1D,N,Y
+2762156,37257,RLCKHJSFHOZMDR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2762154,37257,CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O,SMILES,1D,N,Y
+2762157,37260,[H]C(CCCC(O)=O)=CC(O)=O,SMILES,1D,N,Y
+2762158,37260,OXQWBLJQOBXJPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762159,37260,""InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2762162,37277,OC(=O)CC1CCCCC1,SMILES,1D,N,Y
+2762161,37277,""InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)"",InChI,1D,N,Y
+2762160,37277,LJOODBDWMQKMFB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762164,37345,InChI=1S/Po/i1+6,InChI,1D,N,Y
+2762165,37345,HZEBHPIOVYHPMT-LZFNBGRKSA-N,InChIKey,1D,N,Y
+2762163,37345,[215Po],SMILES,1D,N,Y
+2762168,37348,HZEBHPIOVYHPMT-KUYOKYOWSA-N,InChIKey,1D,N,Y
+2762167,37348,InChI=1S/Po/i1+9,InChI,1D,N,Y
+2762166,37348,[218Po],SMILES,1D,N,Y
+2762169,37352,HZEBHPIOVYHPMT-MEAORNGASA-N,InChIKey,1D,N,Y
+2762171,37352,[192Po],SMILES,1D,N,Y
+2762170,37352,InChI=1S/Po/i1-17,InChI,1D,N,Y
+2762173,37371,""InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1"",InChI,1D,N,Y
+2762172,37371,FYSSBMZUBSBFJL-VIFPVBQESA-N,InChIKey,1D,N,Y
+2762174,37371,CCCCCCC[C@H](O)CC(O)=O,SMILES,1D,N,Y
+2762175,37377,OC1CCCCC1C(O)=O,SMILES,1D,N,Y
+2762177,37377,SNKAANHOVFZAMR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762176,37377,""InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)"",InChI,1D,N,Y
+2762178,37386,""InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3"",InChI,1D,N,Y
+2762179,37386,RNXZPKOEJUFJON-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762180,37386,COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O,SMILES,1D,N,Y
+2762182,37401,C1CNCCNCCCNCCNC1,SMILES,1D,N,Y
+2762181,37401,MDAXKAUIABOHTD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762183,37401,""InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2"",InChI,1D,N,Y
+2762185,37460,NGHHMZVUHHGUQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762184,37460,""InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)"",InChI,1D,N,Y
+2762186,37460,OS(=O)(=O)Oc1cccc2ccc3ccccc3c12,SMILES,1D,N,Y
+2762189,37463,OCOLIMYIUOUURJ-TYASJMOZSA-N,InChIKey,1D,N,Y
+2762187,37463,""InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1"",InChI,1D,N,Y
+2762188,37463,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2762192,37489,""InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)12(17)8-3-4-10(16)14(19)11(8)13(7)18/h1-5,15-16,19H"",InChI,1D,N,Y
+2762190,37489,Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1,SMILES,1D,N,Y
+2762191,37489,QWPVOAUJFKGLQA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762193,37492,""InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2762195,37492,O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C=O,SMILES,1D,N,Y
+2762194,37492,PPQRONHOSHZGFQ-VPENINKCSA-N,InChIKey,1D,N,Y
+2762198,37495,""InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H"",InChI,1D,N,Y
+2762197,37495,VBHKTXLEJZIDJF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762196,37495,Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O,SMILES,1D,N,Y
+2762200,37504,Oc1ccc2c(O)c3ccccc3cc2c1O,SMILES,1D,N,Y
+2762201,37504,TZIQWQARHPGHIG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2762199,37504,""InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H"",InChI,1D,N,Y
+2762204,37519,""InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2"",InChI,1D,N,Y
+2762203,37519,CHVJITGCYZJHLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763028,41055,AWBGQVBMGBZGLS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2763029,41055,CCCC(=O)SCC[N+](C)(C)C,SMILES,1D,N,Y
+2763027,41055,""InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1"",InChI,1D,N,Y
+2763044,41139,[N+](C)(C)(C)CC(=O)O,SMILES,1D,N,Y
+2763042,41139,""InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1"",InChI,1D,N,Y
+2763043,41139,KWIUHFFTVRNATP-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766829,58998,""InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1"",InChI,1D,N,Y
+2766831,59001,OECTYKWYRCHAKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766833,59001,C1CC2OC2CC1C1CO1,SMILES,1D,N,Y
+2766832,59001,""InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2"",InChI,1D,N,Y
+2766834,59008,""InChI=1S/C14H22NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11H,7,9H2,1-5H3;4H,1-3H2/q-1;/p+1"",InChI,1D,N,Y
+2766835,59008,GHPFVSRTGHIHCD-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766836,59008,[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C,SMILES,1D,N,Y
+2766837,59021,CKQGPXVHWWVFPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766839,59021,""InChI=1S/C10H11Cl2N/c1-13-5-4-7-2-3-9(11)10(12)8(7)6-13/h2-3H,4-6H2,1H3"",InChI,1D,N,Y
+2766838,59021,CN1CCc2ccc(Cl)c(Cl)c2C1,SMILES,1D,N,Y
+2766841,59045,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766840,59045,SRHNADOZAAWYLV-XLMUYGLTSA-N,InChIKey,1D,N,Y
+2766842,59045,""InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1"",InChI,1D,N,Y
+2766843,59055,""InChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-/m0/s1"",InChI,1D,N,Y
+2766844,59055,OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O,SMILES,1D,N,Y
+2766845,59055,VOQPQBGCWBEYEV-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2766847,59058,CCCCCCN=C=O,SMILES,1D,N,Y
+2766848,59058,""InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3"",InChI,1D,N,Y
+2766846,59058,ANJPRQPHZGHVQB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766851,59071,LOHNHQLZFYCAEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766850,59071,""InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2"",InChI,1D,N,Y
+2766849,59071,OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,SMILES,1D,N,Y
+2766854,59074,AJDXXCWZGWECKS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766852,59074,COc1c(O)ccc(CC=C)c1C,SMILES,1D,N,Y
+2766853,59074,""InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4,6-7,12H,1,5H2,2-3H3"",InChI,1D,N,Y
+2766858,59094,""InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12-/m1/s1"",InChI,1D,N,Y
+2766859,59094,OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766857,59094,HIWPGCMGAMJNRG-WFWZRYPHSA-N,InChIKey,1D,N,Y
+2766861,59102,CC(=C)[C@@H]1CC=C(C)C2(CO2)C1,SMILES,1D,N,Y
+2766862,59102,NXVYPQNECMQFAA-NFJWQWPMSA-N,InChIKey,1D,N,Y
+2766860,59102,""InChI=1S/C11H16O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h4,10H,1,5-7H2,2-3H3/t10-,11?/m1/s1"",InChI,1D,N,Y
+2766863,59118,""InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3"",InChI,1D,N,Y
+2766864,59118,CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1,SMILES,1D,N,Y
+2766865,59118,WEYVCQFUGFRXOM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766868,59128,""InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1"",InChI,1D,N,Y
+2766866,59128,ILUJQPXNXACGAN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766867,59128,COc1ccccc1C([O-])=O,SMILES,1D,N,Y
+2766869,59142,QLVKYJOAQOPROP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766870,59142,CC1(C)CC(CCl)C(=O)O1,SMILES,1D,N,Y
+2766871,59142,""InChI=1S/C7H11ClO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3"",InChI,1D,N,Y
+2766872,59146,""InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3"",InChI,1D,N,Y
+2766873,59146,KPFZKOVGENAVRB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766874,59146,Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O,SMILES,1D,N,Y
+2766876,59156,CEWQMRMCIKPUIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766875,59156,""InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3"",InChI,1D,N,Y
+2766877,59156,CC(C)C1CCC(=C)CC1,SMILES,1D,N,Y
+2766878,59165,""InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+"",InChI,1D,N,Y
+2766879,59165,IPOKCKJONYRRHP-FMQUCBEESA-L,InChIKey,1D,N,Y
+2766880,59165,Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O,SMILES,1D,N,Y
+2766883,59167,LBARATORRVNNQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766882,59167,Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C,SMILES,1D,N,Y
+2764431,46020,C[N+](C)(C)C,SMILES,1D,N,Y
+2764432,46020,""InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1"",InChI,1D,N,Y
+2764433,46020,QEMXHQIAXOOASZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765248,49499,InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2,InChI,1D,N,Y
+2765246,49499,JZKFIPKXQBZXMW-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765247,49499,F[Be]F,SMILES,1D,N,Y
+2765258,49533,OCIBBXPLUVYKCH-FYTDUCIRSA-N,InChIKey,1D,N,Y
+2765259,49533,""InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+/m1/s1"",InChI,1D,N,Y
+2765260,49533,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2765261,49537,""InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1"",InChI,1D,N,Y
+2765262,49537,PKFDLKSEZWEFGL-MHARETSRSA-N,InChIKey,1D,N,Y
+2765263,49537,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O,SMILES,1D,N,Y
+2765268,49584,HXDOZKJGKXYMEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765269,49584,CCc1ccc(O)cc1,SMILES,1D,N,Y
+2765267,49584,""InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3"",InChI,1D,N,Y
+2765279,49618,[Gd+3],SMILES,1D,N,Y
+2765281,49618,InChI=1S/Gd/q+3,InChI,1D,N,Y
+2765280,49618,RJOJUSXNYCILHH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766090,53458,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES,1D,N,Y
+2766095,53467,UDCWMKJVKMPGDB-MYQRWESPSA-N,InChIKey,1D,N,Y
+2766093,53467,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766094,53467,""InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42-,43-,44+,45-/m0/s1"",InChI,1D,N,Y
+2766098,53480,""InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1"",InChI,1D,N,Y
+2766096,53480,CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2766097,53480,DWAICOVNOFPYLS-OSMVPFSASA-N,InChIKey,1D,N,Y
+2766099,53481,CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O,SMILES,1D,N,Y
+2766101,53481,""InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1"",InChI,1D,N,Y
+2766100,53481,AXQLFFDZXPOFPO-UNTPKZLMSA-N,InChIKey,1D,N,Y
+2766103,53502,""InChI=1S/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2"",InChI,1D,N,Y
+2766102,53502,DIMYTQPLZWDZFE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766104,53502,[Be++].O.O.O.O.[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2766105,53505,""InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3"",InChI,1D,N,Y
+2766106,53505,COC(C)C,SMILES,1D,N,Y
+2766107,53505,RMGHERXMTMUMMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766110,53509,""InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H"",InChI,1D,N,Y
+2766108,53509,[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC,SMILES,1D,N,Y
+2766109,53509,GTTBEUCJPZQMDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766111,53580,""InChI=1S/C10H9NO4/c1-2-13-6-7-10(12)15-9(11-7)8-4-3-5-14-8/h3-6H,2H2,1H3"",InChI,1D,N,Y
+2766113,53580,[H]C(OCC)=C1N=C(OC1=O)c1ccco1,SMILES,1D,N,Y
+2766112,53580,FBUXYCJTSXXWBJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766114,53611,""InChI=1S/C23H39N3O16/c1-7(13(24)20(35)36)40-21-15(26-9(3)29)18(34)17(33)12(41-21)6-39-23(22(37)38)4-10(30)14(25-8(2)28)19(42-23)16(32)11(31)5-27/h7,10-19,21,27,30-34H,4-6,24H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)(H,37,38)/t7?,10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,21-,23+/m0/s1"",InChI,1D,N,Y
+2766116,53611,ZHUSSJABBZXUFL-ZVYXXJCASA-N,InChIKey,1D,N,Y
+2766115,53611,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2766117,53615,MCZVRBLCRZWFJH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766118,53615,Cl.Cl.Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1,SMILES,1D,N,Y
+2766119,53615,""InChI=1S/C18H18N8.2ClH/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22;;/h1-10H,19-22H2;2*1H"",InChI,1D,N,Y
+2766121,53621,Cn1sc(Cl)cc1=O,SMILES,1D,N,Y
+2766120,53621,DHNRXBZYEKSXIM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766122,53621,""InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3"",InChI,1D,N,Y
+2766128,53633,""InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1"",InChI,1D,N,Y
+2766127,53633,BVHLGVCQOALMSV-JEDNCBNOSA-N,InChIKey,1D,N,Y
+2766126,53633,Cl.NCCCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2766131,53643,""InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14?,15-,16+,18-,19+,20+/m0/s1"",InChI,1D,N,Y
+2766130,53643,FZSRMADKTOBCNT-PINDGCKHSA-N,InChIKey,1D,N,Y
+2766129,53643,[H][C@@]12CC[C@]34CC(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@](C)(O)C4,SMILES,1D,N,Y
+2766132,53648,""InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)"",InChI,1D,N,Y
+2766134,53648,OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2766133,53648,LWFUFLREGJMOIZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766135,53670,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O,SMILES,1D,N,Y
+2766137,53670,GPRBEKHLDVQUJE-QSWIMTSFSA-M,InChIKey,1D,N,Y
+2766136,53670,""InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1"",InChI,1D,N,Y
+2766138,53690,ZQXWNXNNCNMCTA-ZYFRMAFHSA-N,InChIKey,1D,N,Y
+2766140,53690,""InChI=1S/C18H28O17/c1-2-3(19)5(21)13(16(30)31-2)35-18-9(25)10(8(24)12(34-18)15(28)29)32-17-7(23)4(20)6(22)11(33-17)14(26)27/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/t2-,3-,4-,5+,6-,7+,8+,9+,10-,11-,12-,13+,16?,17+,18+/m0/s1"",InChI,1D,N,Y
+2766139,53690,C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2766881,59167,""InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H"",InChI,1D,N,Y
+2766884,59171,""InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H"",InChI,1D,N,Y
+2766885,59171,RDNLAULGBSQZMP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766886,59171,[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1,SMILES,1D,N,Y
+2766888,59173,""InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1"",InChI,1D,N,Y
+2766889,59173,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O,SMILES,1D,N,Y
+2766887,59173,OIRCOABEOLEUMC-GEJPAHFPSA-N,InChIKey,1D,N,Y
+2766890,59185,COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC,SMILES,1D,N,Y
+2766891,59185,HXLAFSUPPDYFEO-KRWDZBQOSA-N,InChIKey,1D,N,Y
+2766892,59185,""InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1"",InChI,1D,N,Y
+2766895,59190,HODFCFXCOMKRCG-BQAIUKQQSA-N,InChIKey,1D,N,Y
+2766894,59190,""InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m0./s1"",InChI,1D,N,Y
+2766893,59190,CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C,SMILES,1D,N,Y
+2766898,59200,KWMLJOLKUYYJFJ-GASJEMHNSA-M,InChIKey,1D,N,Y
+2766897,59200,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O,SMILES,1D,N,Y
+2766896,59200,""InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2766899,59217,UQLLWWBDSUHNEB-CZUORRHYSA-M,InChIKey,1D,N,Y
+2766901,59217,""InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1"",InChI,1D,N,Y
+2766900,59217,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O,SMILES,1D,N,Y
+2766903,59222,""InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,86-38(23)26(64)17(63)6-52)85-20(9-55)29(67)39-24(50-13(2)59)16(62)5-48(87-39,46(76)77)88-40-34(72)44(82-35-21(10-56)78-41(73)32(70)31(35)69)81-22(11-57)36(40)83-42-25(51-14(3)60)37(28(66)19(8-54)79-42)84-43-33(71)30(68)27(65)18(7-53)80-43/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,47+,48-/m0/s1"",InChI,1D,N,Y
+2766904,59222,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2766902,59222,WVUYXSSSMJZMFW-ZXGMIDBASA-N,InChIKey,1D,N,Y
+2766906,59233,KZLRXNDCHXPYTL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766907,59233,CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O,SMILES,1D,N,Y
+2766905,59233,""InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)"",InChI,1D,N,Y
+2766909,59245,C=1C(=C(C=CC1N)Cl)C(F)(F)F,SMILES,1D,N,Y
+2766908,59245,ASPDJZINBYYZRU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766910,59245,""InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2"",InChI,1D,N,Y
+2766911,59262,[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O,SMILES,1D,N,Y
+2766913,59262,""InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m1./s1"",InChI,1D,N,Y
+2766912,59262,XXRMYXBSBOVVBH-FYZOBXCZSA-N,InChIKey,1D,N,Y
+2766914,59263,XXRMYXBSBOVVBH-RGMNGODLSA-N,InChIKey,1D,N,Y
+2766916,59263,[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O,SMILES,1D,N,Y
+2766915,59263,""InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1"",InChI,1D,N,Y
+2766918,59277,""InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8?/m1/s1"",InChI,1D,N,Y
+2766917,59277,XOCCAGJZGBCJME-ZQLGFOCFSA-N,InChIKey,1D,N,Y
+2766919,59277,C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766920,59289,""InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m1./s1"",InChI,1D,N,Y
+2766921,59289,ZHPWRQIPPNZNML-PKLMIRHRSA-N,InChIKey,1D,N,Y
+2766922,59289,O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,SMILES,1D,N,Y
+2766924,59301,NUNIWXHYABYXKF-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2766923,59301,CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1,SMILES,1D,N,Y
+2764515,46430,GVJHHUAWPYXKBD-SYZUXVNWSA-N,InChIKey,1D,N,Y
+2764516,46430,CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1,SMILES,1D,N,Y
+2764517,46430,""InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1"",InChI,1D,N,Y
+2764522,46448,""InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+"",InChI,1D,N,Y
+2765293,49659,InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2,InChI,1D,N,Y
+2765291,49659,I[Hg]I,SMILES,1D,N,Y
+2765292,49659,YFDLHELOZYVNJE-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765301,49704,[Ir+3],SMILES,1D,N,Y
+2765300,49704,InChI=1S/Ir/q+3,InChI,1D,N,Y
+2765302,49704,MILUBEOXRNEUHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765308,49746,[Lu+3],SMILES,1D,N,Y
+2765307,49746,InChI=1S/Lu/q+3,InChI,1D,N,Y
+2765306,49746,PSDMOPINLDTFSZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765309,49770,""InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+"",InChI,1D,N,Y
+2765310,49770,CN(C)c1ccc(cc1)\N=N\c1ccccc1C(O)=O,SMILES,1D,N,Y
+2765311,49770,CEQFOVLGLXCDCX-WUKNDPDISA-N,InChIKey,1D,N,Y
+2765312,49793,OCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2765313,49793,""InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2"",InChI,1D,N,Y
+2765314,49793,IIRDTKBZINWQAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765318,49801,InChI=1S/2ClH.Pt/h2*1H;/q;;+2/p-2,InChI,1D,N,Y
+2765320,49801,Cl[Pt]Cl,SMILES,1D,N,Y
+2765319,49801,CLSUSRZJUQMOHH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766141,53692,""InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1"",InChI,1D,N,Y
+2766143,53692,[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I,SMILES,1D,N,Y
+2766142,53692,ZEYOIOAKZLALAP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766146,53752,XUXGUZSWIDJNES-RQOIEFAZSA-N,InChIKey,1D,N,Y
+2766144,53752,CCCCCCCC\C=C/CCCCCCCC(=O)OCC(Nc1ccccc1)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC,SMILES,1D,N,Y
+2766145,53752,""InChI=1S/C44H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(46)48-40-42(45-41-36-32-31-33-37-41)49-44(47)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,31-33,36-37,42,45H,3-11,13,15-16,21-30,34-35,38-40H2,1-2H3/b14-12-,19-17-,20-18-"",InChI,1D,N,Y
+2766149,53758,OCC(O)CNc1ccccc1,SMILES,1D,N,Y
+2766148,53758,INHHFZUVCCBNTO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766147,53758,""InChI=1S/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2"",InChI,1D,N,Y
+2766150,53773,HPMZBILYSWLILX-UMDUKNJSSA-N,InChIKey,1D,N,Y
+2766152,53773,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,SMILES,1D,N,Y
+2766151,53773,""InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1"",InChI,1D,N,Y
+2766155,53776,[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2766153,53776,""InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1"",InChI,1D,N,Y
+2766154,53776,FJXOGVLKCZQRDN-PHCHRAKRSA-N,InChIKey,1D,N,Y
+2766158,53790,ROBVIMPUHSLWNV-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2766156,53790,""InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m0/s1"",InChI,1D,N,Y
+2766157,53790,CC[C@]1(CCC(=O)NC1=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2766159,53800,""InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1"",InChI,1D,N,Y
+2766160,53800,CCC(O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2766161,53800,ALFQPWXBAWHVDP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766165,55320,ZPEBBUBSCOELHI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766167,55320,""InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2766166,55320,[I-].CC[N+](C)(C)C,SMILES,1D,N,Y
+2766170,55326,HSMKTIKKPMTUQH-WBPXWQEISA-L,InChIKey,1D,N,Y
+2766168,55326,O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,SMILES,1D,N,Y
+2766169,55326,""InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1"",InChI,1D,N,Y
+2766173,55341,WXEZCVSZMLAVNV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766172,55341,Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O,SMILES,1D,N,Y
+2766171,55341,""InChI=1S/C12H10N2O7/c15-9-2-1-7(5-8(9)14(19)20)6-12(18)21-13-10(16)3-4-11(13)17/h1-2,5,15H,3-4,6H2"",InChI,1D,N,Y
+2766175,55360,NCCC(N)=O,SMILES,1D,N,Y
+2766176,55360,RSDOASZYYCOXIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766174,55360,""InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)"",InChI,1D,N,Y
+2766178,55368,""InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H"",InChI,1D,N,Y
+2766177,55368,Cl.CN(CCCl)CCCl,SMILES,1D,N,Y
+2766179,55368,QZIQJVCYUQZDIR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766181,55392,""InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2766180,55392,OC(=O)[C@@H]1CNCCN1,SMILES,1D,N,Y
+2766182,55392,JSSXHAMIXJGYCS-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2766184,55403,CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2,SMILES,1D,N,Y
+2766186,55403,""InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1"",InChI,1D,N,Y
+2766185,55403,MIOPJNTWMNEORI-GMSGAONNSA-N,InChIKey,1D,N,Y
+2766187,55406,MRAAUGYJHQVNBA-SMALESJGSA-N,InChIKey,1D,N,Y
+2766189,55406,""InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9?,10-,11-/m1/s1"",InChI,1D,N,Y
+2766188,55406,OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,SMILES,1D,N,Y
+2766190,55416,ZFIQGRISGKSVAG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766192,55416,""InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3"",InChI,1D,N,Y
+2766191,55416,CNc1ccc(O)cc1,SMILES,1D,N,Y
+2766194,55430,DUUSFCFZBREELS-WWBBCYQPSA-N,InChIKey,1D,N,Y
+2766195,55430,P(OC[C@@H](COCCCCCCCCCCCCCCCC)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-],SMILES,1D,N,Y
+2766193,55430,""InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1"",InChI,1D,N,Y
+2766196,55438,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2766925,59301,""InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1"",InChI,1D,N,Y
+2766928,59318,[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2766926,59318,""InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1"",InChI,1D,N,Y
+2766927,59318,BHLHOMHGPUEVGI-QELSFTBISA-N,InChIKey,1D,N,Y
+2766930,59327,COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O,SMILES,1D,N,Y
+2766929,59327,""InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8+,9?,10+,11-,12+,13+,14+,16?,17?,18-/m1/s1"",InChI,1D,N,Y
+2766931,59327,WXRMULXJDGUOQT-OTBWFBDLSA-N,InChIKey,1D,N,Y
+2766934,59328,OJFSXZCBGQGRNV-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2766933,59328,""InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1"",InChI,1D,N,Y
+2766932,59328,CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1,SMILES,1D,N,Y
+2766937,59331,CNC(C)C(=O)c1ccc(C)cc1,SMILES,1D,N,Y
+2766935,59331,""InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3"",InChI,1D,N,Y
+2766936,59331,YELGFTGWJGBAQU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766940,59335,PATYHUUYADUHQS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766939,59335,CCC(=O)c1ccc(C)cc1,SMILES,1D,N,Y
+2766938,59335,""InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3"",InChI,1D,N,Y
+2766941,59350,""InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1"",InChI,1D,N,Y
+2766942,59350,LGYIZQLNYONEFJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766943,59350,OC1(Oc2ccccc2C=C1)C([O-])=O,SMILES,1D,N,Y
+2766946,59357,CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES,1D,N,Y
+2766944,59357,CDOJPCSDOXYJJF-IZXYEPCWSA-N,InChIKey,1D,N,Y
+2766945,59357,""InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16+/m1/s1"",InChI,1D,N,Y
+2766947,59362,RKOWTPQPVCUEFB-NJZVZMLASA-N,InChIKey,1D,N,Y
+2766949,59362,""InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-6(18-10)7(15-2)5(11)8(12)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7-,8-,10+/m1/s1"",InChI,1D,N,Y
+2766948,59362,CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O,SMILES,1D,N,Y
+2766951,59382,C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2766952,59382,""InChI=1S/C26H45NO19/c1-6-12(31)15(34)17(36)24(40-6)46-22-19(38)26(45-21-11(27-8(3)30)23(39)42-10(5-29)14(21)33)41-7(2)20(22)44-25-18(37)16(35)13(32)9(4-28)43-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26-/m0/s1"",InChI,1D,N,Y
+2766950,59382,UUQJMDNZQAFCGI-WKWJULSXSA-N,InChIKey,1D,N,Y
+2766954,59404,KBKKKSLORYFXSB-QISORLBUSA-N,InChIKey,1D,N,Y
+2766955,59404,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O,SMILES,1D,N,Y
+2766953,59404,""InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1"",InChI,1D,N,Y
+2766956,59416,""InChI=1S/C42H74N5O11P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-39(48)54-34-36(35-56-59(52,53)55-33-32-47(2,3)4)57-40(49)28-25-22-19-16-14-17-20-23-26-31-43-37-29-30-38(46(50)51)42-41(37)44-58-45-42/h29-30,36H,5-28,31-35H2,1-4H3,(H-,43,45,52,53)/p+1/t36-/m1/s1"",InChI,1D,N,Y
+2766957,59416,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12,SMILES,1D,N,Y
+2766958,59416,QVXAZNMRZNYTNS-PSXMRANNSA-O,InChIKey,1D,N,Y
+2766961,59423,""InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)/p+1/t30-/m1/s1"",InChI,1D,N,Y
+2766960,59423,RIWWBDCNFJKLCV-SSEXGKCCSA-O,InChIKey,1D,N,Y
+2766959,59423,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12,SMILES,1D,N,Y
+2766962,59424,UDSAIICHUKSCKT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766964,59424,Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1,SMILES,1D,N,Y
+2764521,46448,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,SMILES,1D,N,Y
+2764523,46448,DBESHHFMIFSNRV-RJYQSXAYSA-N,InChIKey,1D,N,Y
+2764526,46449,InChI=1S/5O.W/q;4*-1;,InChI,1D,N,Y
+2764524,46449,FQOJREPIEDNPMZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764525,46449,[O-][W]([O-])([O-])([O-])=O,SMILES,1D,N,Y
+2764551,46574,""InChI=1S/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/t10-,12+,14+,15+,18+/m0/s1"",InChI,1D,N,Y
+2764553,46574,COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)OC,SMILES,1D,N,Y
+2764552,46574,QAOHCFGKCWTBGC-QHOAOGIMSA-N,InChIKey,1D,N,Y
+2764563,46643,CC(C)CON=O,SMILES,1D,N,Y
+2764561,46643,""InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3"",InChI,1D,N,Y
+2764562,46643,APNSGVMLAYLYCT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764566,46673,""InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1"",InChI,1D,N,Y
+2765343,50009,O1[C@H]([C@@H]1c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2765344,50009,""InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1"",InChI,1D,N,Y
+2765342,50009,ARCJQKUWGAZPFX-KBPBESRZSA-N,InChIKey,1D,N,Y
+2765347,50016,N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2765345,50016,ADJQAKCDADMLPP-STQMWFEESA-N,InChIKey,1D,N,Y
+2765346,50016,""InChI=1S/C18H25AsN4O9S/c20-12(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-11-3-1-10(2-4-11)19(31)32/h1-4,12-13,31-32H,5-9,20H2,(H,21,28)(H,22,25)(H,23,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1"",InChI,1D,N,Y
+2765348,50024,Nc1ccccc1[As](O)O,SMILES,1D,N,Y
+2765350,50024,""InChI=1S/C6H8AsNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2"",InChI,1D,N,Y
+2765349,50024,AMGJLIVTYDAZGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765353,50033,KQAZVFVOEIRWHN-NXEZZACHSA-N,InChIKey,1D,N,Y
+2765352,50033,""InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1"",InChI,1D,N,Y
+2765351,50033,[H][C@]12C[C@]1(CC=C2C)C(C)C,SMILES,1D,N,Y
+2765355,50035,CC(C)C1CC=C(C)C=C1,SMILES,1D,N,Y
+2765356,50035,OGLDWXZKYODSOB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765354,50035,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3"",InChI,1D,N,Y
+2765359,50068,""InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1"",InChI,1D,N,Y
+2765357,50068,[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CCC(=C)[C@@H](C2)C1,SMILES,1D,N,Y
+2765358,50068,GNNRCBBKCVNPSC-VDWQKOAOSA-N,InChIKey,1D,N,Y
+2765362,50070,XUKJGZOHRVCEJL-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2765360,50070,C=1[C@H](OCC(C1O)=O)CO,SMILES,1D,N,Y
+2765361,50070,""InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1"",InChI,1D,N,Y
+2765363,50092,""InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)"",InChI,1D,N,Y
+2765364,50092,c1ncc2[nH]ncc2n1,SMILES,1D,N,Y
+2765365,50092,APXRHPDHORGIEB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765366,50122,YASAKCUCGLMORW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765367,50122,""InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)"",InChI,1D,N,Y
+2765368,50122,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,SMILES,1D,N,Y
+2765370,50139,""InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3"",InChI,1D,N,Y
+2765369,50139,CCCCC(=O)CC,SMILES,1D,N,Y
+2765371,50139,NGAZZOYFWWSOGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765373,50151,""InChI=1S/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)"",InChI,1D,N,Y
+2765372,50151,FUWGSUOSJRCEIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765374,50151,[H]P(O)(O)=S,SMILES,1D,N,Y
+2765375,50158,Oc1ccc(CC=C)cc1,SMILES,1D,N,Y
+2765377,50158,""InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2"",InChI,1D,N,Y
+2765376,50158,RGIBXDHONMXTLI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765378,50159,""InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1"",InChI,1D,N,Y
+2765379,50159,[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C,SMILES,1D,N,Y
+2765380,50159,PBKZPPIHUVSDNM-WNHSNXHDSA-M,InChIKey,1D,N,Y
+2765382,50161,VAZLWPAHMORDGR-WRIGXHCHSA-L,InChIKey,1D,N,Y
+2765383,50161,CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4,SMILES,1D,N,Y
+2765381,50161,""InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;"",InChI,1D,N,Y
+2765386,50166,PJRXVIJAERNUIP-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2765384,50166,N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2765385,50166,""InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1"",InChI,1D,N,Y
+2765388,50170,[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2,SMILES,1D,N,Y
+2766197,55438,""InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1"",InChI,1D,N,Y
+2766198,55438,PVHLMTREZMEJCG-GDTLVBQBSA-N,InChIKey,1D,N,Y
+2766200,55440,""InChI=1S/C23H28N4O5S/c1-23(2)18(22(31)32)27-21(33-23)17(20(30)25-12-13-6-4-3-5-7-13)26-19(29)16(24)14-8-10-15(28)11-9-14/h3-11,16-18,21,27-28H,12,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18+,21-/m1/s1"",InChI,1D,N,Y
+2766201,55440,LIPVPDPMVISMIH-DCXXXQMHSA-N,InChIKey,1D,N,Y
+2766199,55440,[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1,SMILES,1D,N,Y
+2766203,55455,""InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1"",InChI,1D,N,Y
+2766202,55455,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766204,55455,XCTGXGVGJYACEI-LCENJUANSA-O,InChIKey,1D,N,Y
+2766205,55461,CC12CCCCC1C(=O)OC2=O,SMILES,1D,N,Y
+2766207,55461,""InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3"",InChI,1D,N,Y
+2766206,55461,VYKXQOYUCMREIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766208,55477,""InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)"",InChI,1D,N,Y
+2766210,55477,NPKSPKHJBVJUKB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766209,55477,OC(=O)CNc1ccccc1,SMILES,1D,N,Y
+2766212,55481,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2766213,55481,JYTUSYBCFIZPBE-AMTLMPIISA-N,InChIKey,1D,N,Y
+2766211,55481,""InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1"",InChI,1D,N,Y
+2766216,55488,[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O,SMILES,1D,N,Y
+2766214,55488,CXHKZHZLDMQGFF-ZSDSSEDPSA-N,InChIKey,1D,N,Y
+2766215,55488,""InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1"",InChI,1D,N,Y
+2766218,55494,""InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/b21-9-/t10-,14-/m1/s1"",InChI,1D,N,Y
+2766219,55494,CXHKZHZLDMQGFF-ZSDSSEDPSA-M,InChIKey,1D,N,Y
+2766217,55494,[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O,SMILES,1D,N,Y
+2766220,55499,OC[C@H]1OC(O)C(=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766222,55499,""InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3+,4+,6?/m1/s1"",InChI,1D,N,Y
+2766221,55499,FYWIDDXZIOQEQU-XDJBDKDSSA-N,InChIKey,1D,N,Y
+2766224,55502,XQCZBXHVTFVIFE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766223,55502,C=1N=C(N=C(C1)O)N,SMILES,1D,N,Y
+2766225,55502,""InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)"",InChI,1D,N,Y
+2766226,55504,N12[C@@]([C@](NC(*)=O)(C1=O)[H])(CCC(=C2C(O)=O)*)[H],SMILES,1D,N,Y
+2766229,55518,""InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)"",InChI,1D,N,Y
+2766228,55518,VWYQKFLLGRBICZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766227,55518,CCCCNCC(=O)Nc1c(C)cccc1Cl,SMILES,1D,N,Y
+2766230,55525,CCCCCCCC(=O)C([O-])=O,SMILES,1D,N,Y
+2766231,55525,SHDOPXQMNJDYDK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766232,55525,""InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1"",InChI,1D,N,Y
+2766235,55539,HPVGPNNVMZBKIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766234,55539,""InChI=1S/C10H14N2O.ClH/c1-7-4-3-5-8(2)10(7)12-9(13)6-11;/h3-5H,6,11H2,1-2H3,(H,12,13);1H"",InChI,1D,N,Y
+2766233,55539,Cl.Cc1cccc(C)c1NC(=O)CN,SMILES,1D,N,Y
+2766237,55542,""InChI=1S/C12H18N2O/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4,13H2,1-3H3,(H,14,15)"",InChI,1D,N,Y
+2766238,55542,CCC(N)C(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2766236,55542,BKIOLJSGLVWVCP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766241,55552,XXYIANZGUOSQHY-XLPZGREQSA-N,InChIKey,1D,N,Y
+2766240,55552,Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2766239,55552,""InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1"",InChI,1D,N,Y
+2766242,57254,FKMUDVUPQINOSF-NHZRKUKBSA-J,InChIKey,1D,N,Y
+2766244,57254,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1,SMILES,1D,N,Y
+2766243,57254,""InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2766245,57259,OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766246,57259,""InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2766247,57259,KBDKAJNTYKVSEK-VPENINKCSA-L,InChIKey,1D,N,Y
+2766248,57268,""InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1"",InChI,1D,N,Y
+2766249,57268,C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766250,57268,PTVXQARCLQPGIR-SXUWKVJYSA-L,InChIKey,1D,N,Y
+2766963,59424,""InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H"",InChI,1D,N,Y
+2766967,59433,C[C@H](OP(O)([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766966,59433,CSZRNWHGZPKNKY-REOHCLBHSA-L,InChIKey,1D,N,Y
+2766965,59433,""InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1"",InChI,1D,N,Y
+2766969,59465,COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O,SMILES,1D,N,Y
+2766968,59465,""InChI=1S/C16H30O10/c1-7-11(13(22-4)14(23-5)15(19)24-7)26-16-10(18)12(21-3)9(17)8(25-16)6-20-2/h7-19H,6H2,1-5H3/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16-/m0/s1"",InChI,1D,N,Y
+2766970,59465,ZKQSBMMRFRSVRB-MOCMKUFQSA-N,InChIKey,1D,N,Y
+2766972,59469,""InChI=1S/C23H42O14/c1-9-12(24)17(30-5)19(21(27)33-9)37-23-20(32-7)18(31-6)15(10(2)34-23)36-22-14(26)16(29-4)13(25)11(35-22)8-28-3/h9-27H,8H2,1-7H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21+,22-,23-/m0/s1"",InChI,1D,N,Y
+2766971,59469,COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O,SMILES,1D,N,Y
+2766973,59469,DVRACXICERQKQX-KVKABROFSA-N,InChIKey,1D,N,Y
+2766975,59470,""InChI=1S/C15H28O9/c1-6-8(16)10(19-3)12(14(18)22-6)24-15-13(21-5)11(20-4)9(17)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15-/m0/s1"",InChI,1D,N,Y
+2766974,59470,CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC,SMILES,1D,N,Y
+2766976,59470,KPABGRBZXZVGRX-ACTSOFCJSA-N,InChIKey,1D,N,Y
+2766979,59488,""InChI=1S/C14H26O13/c15-1-3(17)10-6(20)5(19)7(21)14(26-10)27-12-8(22)11(4(18)2-16)25-13(24)9(12)23/h3-24H,1-2H2/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+/m0/s1"",InChI,1D,N,Y
+2766977,59488,OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O,SMILES,1D,N,Y
+2766978,59488,GXCLGNHLZMTTQJ-ZOULSWATSA-N,InChIKey,1D,N,Y
+2766981,59512,""InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1"",InChI,1D,N,Y
+2766980,59512,DHSUYTOATWAVLW-WFVMDLQDSA-M,InChIKey,1D,N,Y
+2766982,59512,CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2766983,59519,[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2766985,59519,IDUJFTFGRZHHJN-DUAQSXFSSA-N,InChIKey,1D,N,Y
+2766984,59519,""InChI=1S/C29H50O26/c30-2-7(35)18-12(40)11(39)15(43)25(49-18)54-24-14(42)13(41)19(8(36)3-31)51-27(24)53-23-16(44)20(9(37)4-32)50-26(17(23)45)52-21-6(34)1-29(48,28(46)47)55-22(21)10(38)5-33/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,29-/m1/s1"",InChI,1D,N,Y
+2766988,59532,C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O,SMILES,1D,N,Y
+2766987,59532,QNHKLTYSDLGJSR-GQPBWUKJSA-N,InChIKey,1D,N,Y
+2766986,59532,""InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1"",InChI,1D,N,Y
+2766991,59556,CC(C)(C)OC(=O)N1CCCCC1=O,SMILES,1D,N,Y
+2766989,59556,""InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3"",InChI,1D,N,Y
+2766990,59556,ULMHMJAEGZPQRY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766994,59566,KBXXIYHMPQZHCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766993,59566,""InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)"",InChI,1D,N,Y
+2766992,59566,CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O,SMILES,1D,N,Y
+2766996,59571,""InChI=1S/C21H34N2O15/c1-7(24)22-13-10(27)4-21(20(33)34,38-18(13)15(29)11(28)5-35-9(3)26)36-6-12-16(30)17(31)14(19(32)37-12)23-8(2)25/h10-19,27-32H,4-6H2,1-3H3,(H,22,24)(H,23,25)(H,33,34)/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19?,21+/m0/s1"",InChI,1D,N,Y
+2766995,59571,YXTQOPXTCNTBGM-LNOVCIHQSA-N,InChIKey,1D,N,Y
+2766997,59571,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O,SMILES,1D,N,Y
+2767000,59585,""InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/p-2"",InChI,1D,N,Y
+2766999,59585,OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O,SMILES,1D,N,Y
+2766998,59585,ACSIXWWBWUQEHA-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2767001,59601,DHAHKSQXIXFZJB-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2767002,59601,CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O,SMILES,1D,N,Y
+2767003,59601,""InChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1"",InChI,1D,N,Y
+2767006,59613,KGVXVPRLBMWZLG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767004,59613,""InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)"",InChI,1D,N,Y
+2767005,59613,OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl,SMILES,1D,N,Y
+2767007,59616,AVKOSBZBWSUEOK-DSNSDDDBSA-N,InChIKey,1D,N,Y
+2767009,59616,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2764564,46673,VDSAQEDKJUSZPS-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2764565,46673,[H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O,SMILES,1D,N,Y
+2764568,46691,""InChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3"",InChI,1D,N,Y
+2764569,46691,DUPLFIFGNDSGBB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764567,46691,CC1=CC(=O)C(O)=C(O)C1=O,SMILES,1D,N,Y
+2764570,46692,FEMINZOAAWPBPP-RHMAUSBNSA-J,InChIKey,1D,N,Y
+2764572,46692,""InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1"",InChI,1D,N,Y
+2764571,46692,[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O,SMILES,1D,N,Y
+2764575,46694,CCCCCCCCCC\C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,SMILES,1D,N,Y
+2764573,46694,""InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11-"",InChI,1D,N,Y
+2764574,46694,JJMVDGDNGYCDLM-QXMHVHEDSA-N,InChIKey,1D,N,Y
+2764577,46742,""InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1"",InChI,1D,N,Y
+2764578,46742,COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2764576,46742,BDUHCSBCVGXTJM-IZLXSDGUSA-N,InChIKey,1D,N,Y
+2764581,46759,[H][N+]([H])(CC([O-])=O)C(CO)(CO)CO,SMILES,1D,N,Y
+2764580,46759,SEQKRHFRPICQDD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764579,46759,""InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)"",InChI,1D,N,Y
+2764583,46765,""InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1"",InChI,1D,N,Y
+2764582,46765,YZBQHRLRFGPBSL-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2764584,46765,[H][C@]12CC=CN1C(=O)C2,SMILES,1D,N,Y
+2764586,46788,ZNQVEEAIQZEUHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764585,46788,""InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3"",InChI,1D,N,Y
+2764587,46788,CCOCCO,SMILES,1D,N,Y
+2764588,46820,""InChI=1S/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1"",InChI,1D,N,Y
+2764590,46820,JBAXIWFWDDYCFY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764589,46820,Oc1nc(O)c2[n-]c(O)nc2n1,SMILES,1D,N,Y
+2764591,46860,""InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2764592,46860,OC(=O)c1ccncc1C(O)=O,SMILES,1D,N,Y
+2764593,46860,MUYSADWCWFFZKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764594,46894,Cn1cnc2[nH]c(=N)[nH]c(=O)c12,SMILES,1D,N,Y
+2764596,46894,FZWGECJQACGGTI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764595,46894,""InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)"",InChI,1D,N,Y
+2764597,46898,RJECHNNFRHZQKU-RMUVNZEASA-N,InChIKey,1D,N,Y
+2764598,46898,""InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1"",InChI,1D,N,Y
+2764599,46898,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2764602,46911,AHLPHDHHMVZTML-BYPYZUCNSA-O,InChIKey,1D,N,Y
+2764600,46911,[NH3+]CCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2764601,46911,""InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1"",InChI,1D,N,Y
+2764603,46938,""InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2764604,46938,RPQZTTQVRYEKCR-WCTZXXKLSA-N,InChIKey,1D,N,Y
+2764605,46938,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O,SMILES,1D,N,Y
+2764606,46964,WWUZIQQURGPMPG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764608,46964,[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO,SMILES,1D,N,Y
+2764607,46964,""InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3"",InChI,1D,N,Y
+2764617,46993,""InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1"",InChI,1D,N,Y
+2764615,46993,OEVMNXDFKAZCIM-KLVWXMOXSA-N,InChIKey,1D,N,Y
+2764616,46993,N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2764618,46994,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1"",InChI,1D,N,Y
+2764620,46994,O[C@@H]1COC(O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2764619,46994,SRBFZHDQGSBBOR-ZRMNMSDTSA-N,InChIKey,1D,N,Y
+2764623,47010,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1"",InChI,1D,N,Y
+2764621,47010,SRBFZHDQGSBBOR-OWMBCFKOSA-N,InChIKey,1D,N,Y
+2764622,47010,O[C@H]1COC(O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2764624,47014,[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2765387,50170,""InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2765389,50170,AURFZBICLPNKBZ-JJYAXCJVSA-N,InChIKey,1D,N,Y
+2765391,50204,HAQLHRYUDBKTJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765390,50204,""InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H"",InChI,1D,N,Y
+2765392,50204,[H]C(=O)c1cc(O)cc(O)c1,SMILES,1D,N,Y
+2765393,50209,CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O,SMILES,1D,N,Y
+2765395,50209,""InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1"",InChI,1D,N,Y
+2765394,50209,XRYVAQQLDYTHCL-CMJOXMDJSA-N,InChIKey,1D,N,Y
+2765396,50224,BIFMNMPSIYHKDN-FJXQXJEOSA-N,InChIKey,1D,N,Y
+2765397,50224,[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,SMILES,1D,N,Y
+2765398,50224,""InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1"",InChI,1D,N,Y
+2765400,50231,O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,SMILES,1D,N,Y
+2765399,50231,YLGQIXNQPPIMQK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765401,50231,""InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)"",InChI,1D,N,Y
+2765402,50236,PDBOWILBZCIIPN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765404,50236,InChI=1S/3Hg/q;2*+1,InChI,1D,N,Y
+2765403,50236,[Hg+][Hg][Hg+],SMILES,1D,N,Y
+2765407,50237,InChI=1S/4Hg/q;;2*+1,InChI,1D,N,Y
+2765406,50237,VTXZHDVTZMYWTN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765405,50237,[Hg+][Hg][Hg][Hg+],SMILES,1D,N,Y
+2765409,50246,CC(=C)C1CCC(C)(O)C(=O)C1,SMILES,1D,N,Y
+2765408,50246,JEQLRDRDFLXSHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765410,50246,""InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3"",InChI,1D,N,Y
+2765413,50254,""InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1"",InChI,1D,N,Y
+2765412,50254,[H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2765411,50254,AVVWPBAENSWJCB-CBPJZXOFSA-N,InChIKey,1D,N,Y
+2765416,50271,XYCATPIYKOARSZ-OAIFWDMCSA-N,InChIKey,1D,N,Y
+2765415,50271,O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O,SMILES,1D,N,Y
+2765414,50271,""InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1"",InChI,1D,N,Y
+2765417,50280,LHLLBECTIHFNGQ-JTQLQIEISA-N,InChIKey,1D,N,Y
+2765418,50280,""InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1"",InChI,1D,N,Y
+2765419,50280,CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C,SMILES,1D,N,Y
+2765421,50281,CC(C)=CCC(CO)C(C)=C,SMILES,1D,N,Y
+2765422,50281,""InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3"",InChI,1D,N,Y
+2765420,50281,CZVXBFUKBZRMKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765425,50282,""InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1"",InChI,1D,N,Y
+2765424,50282,CZVXBFUKBZRMKR-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2765423,50282,CC(C)=CC[C@H](CO)C(C)=C,SMILES,1D,N,Y
+2765426,50288,""InChI=1S/C74H115N7O16/c1-13-55-56(14-2)66-52-70-62(22-20-28-97-74(83)81(25-31-90-43-47-94-39-35-86-11)26-32-91-44-48-95-40-36-87-12)54(8)64(76-70)50-68-58(16-4)60(18-6)72(79-68)71-59(17-5)57(15-3)67(78-71)49-63-53(7)61(69(75-63)51-65(55)77-66)21-19-27-96-73(82)80(23-29-88-41-45-92-37-33-84-9)24-30-89-42-46-93-38-34-85-10/h49-52,77-79H,13-48H2,1-12H3/b63-49-,64-50-,65-51-,66-52-,67-49-,68-50-,69-51-,70-52-,72-71-"",InChI,1D,N,Y
+2765427,50288,ODODIHYPNIFHFG-VMJTVULPSA-N,InChIKey,1D,N,Y
+2765428,50288,CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC,SMILES,1D,N,Y
+2765431,50295,[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C,SMILES,1D,N,Y
+2765430,50295,""InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1"",InChI,1D,N,Y
+2765429,50295,ZKZMDXUDDJYAIB-SUCLLAFCSA-N,InChIKey,1D,N,Y
+2765433,50296,""InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1"",InChI,1D,N,Y
+2765434,50296,[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)[C@@H](O)CCC2(C)C)C=C,SMILES,1D,N,Y
+2765432,50296,SUZLHDUTVMZSEV-WESICCPUSA-N,InChIKey,1D,N,Y
+2765437,50303,[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2765436,50303,""InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1"",InChI,1D,N,Y
+2765435,50303,LKJRXYMJDDAXEN-LENLPTBCSA-N,InChIKey,1D,N,Y
+2765440,50309,""InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m00./s1"",InChI,1D,N,Y
+2765439,50309,[Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C,SMILES,1D,N,Y
+2765438,50309,KWORUUGOSLYAGD-YPPDDXJESA-N,InChIKey,1D,N,Y
+2765442,50315,InChI=1S/ClH2/h1H2/q+1,InChI,1D,N,Y
+2765443,50315,IGJWHVUMEJASKV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765441,50315,[H][Cl+][H],SMILES,1D,N,Y
+2765445,50372,OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2765444,50372,""InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1"",InChI,1D,N,Y
+2766251,57284,COc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1,SMILES,1D,N,Y
+2766253,57284,""InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1"",InChI,1D,N,Y
+2766252,57284,DANYIYRPLHHOCZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766254,57285,[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C([O-])=O,SMILES,1D,N,Y
+2766256,57285,""InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1"",InChI,1D,N,Y
+2766255,57285,SRSPQXBFDCGXIZ-JTQLQIEISA-N,InChIKey,1D,N,Y
+2766258,57299,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766257,57299,ZKHQWZAMYRWXGA-KQYNXXCUSA-K,InChIKey,1D,N,Y
+2766259,57299,""InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2766261,57304,""InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1"",InChI,1D,N,Y
+2766262,57304,OHWCFZJEIHZWMN-LURJTMIESA-N,InChIKey,1D,N,Y
+2766260,57304,NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766264,57312,""InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1"",InChI,1D,N,Y
+2766265,57312,[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]([C@H](C)O)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766263,57312,PEKYNTFSOBAABV-LQUDNSJZSA-J,InChIKey,1D,N,Y
+2766267,57315,QHHKKMYHDBRONY-WZZMXTMRSA-J,InChIKey,1D,N,Y
+2766268,57315,C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2766266,57315,""InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2766271,57333,IIKOXWXMCPEVLL-DJVIHCHSSA-J,InChIKey,1D,N,Y
+2766269,57333,""InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2766270,57333,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1,SMILES,1D,N,Y
+2766274,57336,CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2766272,57336,""InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2766273,57336,LYNVNYDEQMMNMZ-XGXNYEOVSA-J,InChIKey,1D,N,Y
+2766277,57340,""InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1"",InChI,1D,N,Y
+2766275,57340,WWEOGFZEFHPUAM-MIZDRFBCSA-J,InChIKey,1D,N,Y
+2766276,57340,CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2766278,57350,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O,SMILES,1D,N,Y
+2766280,57350,""InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1"",InChI,1D,N,Y
+2766279,57350,KJXFOFKTZDJLMQ-UYRKPTJQSA-I,InChIKey,1D,N,Y
+2766281,57351,ZYUOZFCHODHLHG-LEJRVOBCSA-J,InChIKey,1D,N,Y
+2766282,57351,""InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1"",InChI,1D,N,Y
+2766283,57351,CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2766285,57382,CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2766286,57382,""InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1"",InChI,1D,N,Y
+2766284,57382,VIWKEBOLLIEAIL-FBMOWMAESA-J,InChIKey,1D,N,Y
+2766289,57387,CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2767217,60410,""InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/t39-,40-,42-,43-,44-,45+,46+,47+,48-/m0/s1"",InChI,1D,N,Y
+2767218,60410,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2767216,60410,OBGQZGVSCDFIHI-XEABWKLFSA-N,InChIKey,1D,N,Y
+2767221,60415,CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2767219,60415,""InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1"",InChI,1D,N,Y
+2767220,60415,BUJDESZERWRJFC-QMPYUXPBSA-N,InChIKey,1D,N,Y
+2767224,60417,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2767222,60417,""InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m0/s1"",InChI,1D,N,Y
+2767223,60417,XGYQPQQQKFLIET-PIGUMLMHSA-N,InChIKey,1D,N,Y
+2767225,60431,O[C@H](COC([*])=O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC([*])=O,SMILES,1D,N,Y
+2767227,60443,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC,SMILES,1D,N,Y
+2767228,60443,UGJKYEVDBCDQBN-OGPOPAAKSA-N,InChIKey,1D,N,Y
+2767226,60443,""InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/t40-,41?,42+,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60-/m0/s1"",InChI,1D,N,Y
+2767229,60460,DZNALTJEOIIEJL-AIPXUUHZSA-N,InChIKey,1D,N,Y
+2767231,60460,""InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-"",InChI,1D,N,Y
+2767230,60460,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2767234,60504,""InChI=1S/C7H9O7.8Fe.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3"",InChI,1D,N,Y
+2767235,60504,[O-]C(=O)CCC1(CC([O-])=O)O[Fe]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111,SMILES,1D,N,Y
+2767233,60504,XHMDOGOORSYDTG-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2767236,60519,InChI=1S/4Fe.H2O.O.2S/h;;;;1H2;;;/q;;;+1;;;;/p-1,InChI,1D,N,Y
+2767238,60519,O[Fe]1S[Fe](O[Fe])[S]1[Fe],SMILES,1D,N,Y
+2767237,60519,ZICWPBAJVFMVGN-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2767239,60522,OC(COP([O-])([O-])=O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2767240,60523,OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2767243,60527,""InChI=1S/C23H28N2O2/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3/t15-,21-/m1/s1"",InChI,1D,N,Y
+2767242,60527,[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34,SMILES,1D,N,Y
+2767241,60527,NHINDOWVGVTFBF-QVKFZJNVSA-N,InChIKey,1D,N,Y
+2767246,60542,""InChI=1S/C10H11NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,11,13)"",InChI,1D,N,Y
+2767244,60542,ZBDOVHVJWVWSPQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767245,60542,[H]C(=O)CNC(=O)Cc1ccccc1,SMILES,1D,N,Y
+2767247,60585,XSIOKTWDEOJMGG-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2767248,60585,""InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1"",InChI,1D,N,Y
+2767249,60585,C[n+]1c2cc(N)ccc2cc2ccc(N)cc12,SMILES,1D,N,Y
+2767251,60602,C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N,SMILES,1D,N,Y
+2767250,60602,YEVTZHDPJUCYQT-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2767252,60602,""InChI=1S/C11H17N3O4P/c1-14(2,3)8-9-17-19(15,16)18-11-6-4-10(13-12)5-7-11/h4-7H,8-9H2,1-3H3/q+1/p+1"",InChI,1D,N,Y
+2767254,60610,SVZIAFPYRMWMCG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767253,60610,""InChI=1S/C9H13N3/c1-12(2,3)9-6-4-8(11-10)5-7-9/h4-7H,1-3H3/q+2"",InChI,1D,N,Y
+2767255,60610,C[N+](C)(C)c1ccc(cc1)[N+]#N,SMILES,1D,N,Y
+2767256,60705,OC(=O)\C=C\c1ccc(cc1)C(F)(F)F,SMILES,1D,N,Y
+2767257,60705,ANRMAUMHJREENI-ZZXKWVIFSA-N,InChIKey,1D,N,Y
+2767258,60705,""InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+"",InChI,1D,N,Y
+2767261,60748,""InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1"",InChI,1D,N,Y
+2764625,47014,""InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1"",InChI,1D,N,Y
+2764626,47014,PYMYPHUHKUWMLA-LMVFSUKVSA-N,InChIKey,1D,N,Y
+2764629,47032,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,InChI,1D,N,Y
+2764628,47032,RYHBNJHYFVUHQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764627,47032,C1COCCO1,SMILES,1D,N,Y
+2764670,47217,[H][As]([H])[H],SMILES,1D,N,Y
+2764669,47217,InChI=1S/AsH3/h1H3,InChI,1D,N,Y
+2764671,47217,RBFQJDQYXXHULB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765446,50372,DOUMFZQKYFQNTF-GIZXNFQBSA-N,InChIKey,1D,N,Y
+2765447,50377,""InChI=1S/C8H15N7O2S3.ClH/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1H"",InChI,1D,N,Y
+2765448,50377,[H+].[Cl-].NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,SMILES,1D,N,Y
+2765449,50377,OONJNILIBCMSNC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765450,50378,[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F,SMILES,1D,N,Y
+2765452,50378,""InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2"",InChI,1D,N,Y
+2765451,50378,OUBCNLGXQFSTLU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765454,50417,[H]C(=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2765455,50417,""InChI=1S/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2765453,50417,SYHNZXHNEJUCJR-JGWLITMVSA-N,InChIKey,1D,N,Y
+2765456,50437,NHKCCADZVLTPPO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765457,50437,""InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)"",InChI,1D,N,Y
+2765458,50437,ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O,SMILES,1D,N,Y
+2765460,50439,""InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)"",InChI,1D,N,Y
+2765459,50439,NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O,SMILES,1D,N,Y
+2765461,50439,MIVGUYBAQIHKPJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765462,50450,Nc1cccc2ccccc12,SMILES,1D,N,Y
+2765464,50450,RUFPHBVGCFYCNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765463,50450,""InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2"",InChI,1D,N,Y
+2765466,50464,UWHZIFQPPBDJPM-FPLPWBNLSA-N,InChIKey,1D,N,Y
+2765467,50464,CCCCCC\C=C/CCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2765465,50464,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-"",InChI,1D,N,Y
+2765469,50476,InChI=1S/H2Se2/c1-2/h1-2H,InChI,1D,N,Y
+2765470,50476,AVJWYAUVPWRPJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765468,50476,[H][Se][Se][H],SMILES,1D,N,Y
+2765471,50478,[H][Te][Te][H],SMILES,1D,N,Y
+2765472,50478,InChI=1S/H2Te2/c1-2/h1-2H,InChI,1D,N,Y
+2765473,50478,JVCDLODDVKFSTM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765475,50494,HOBBGWUQJYXTQU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765476,50494,[H]OS(=S)(=S)O[H],SMILES,1D,N,Y
+2765474,50494,""InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)"",InChI,1D,N,Y
+2765478,50495,HOBBGWUQJYXTQU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765477,50495,""InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)"",InChI,1D,N,Y
+2765479,50495,[H]SS(=O)(=O)S[H],SMILES,1D,N,Y
+2765480,50506,[Cl-].CC(C)([NH3+])Cc1ccccc1,SMILES,1D,N,Y
+2765481,50506,NCAIGTHBQTXTLR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765482,50506,""InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H"",InChI,1D,N,Y
+2765484,50515,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C,SMILES,1D,N,Y
+2765483,50515,""InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1"",InChI,1D,N,Y
+2765485,50515,IOWMKBFJCNLRTC-GHMQSXNDSA-N,InChIKey,1D,N,Y
+2765487,50526,[O-]c1ccccc1,SMILES,1D,N,Y
+2765488,50526,ISWSIDIOOBJBQZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765486,50526,""InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1"",InChI,1D,N,Y
+2765489,50539,[S-][*],SMILES,1D,N,Y
+2765490,50556,SC([S-])=S,SMILES,1D,N,Y
+2765491,50556,""InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1"",InChI,1D,N,Y
+2765492,50556,HIZCIEIDIFGZSS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765494,50575,CCCCCCCCCCCCCCC\C=C/C(O)=O,SMILES,1D,N,Y
+2765493,50575,""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16-"",InChI,1D,N,Y
+2765495,50575,LKOVPWSSZFDYPG-MSUUIHNZSA-N,InChIKey,1D,N,Y
+2765496,50579,""InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1"",InChI,1D,N,Y
+2765497,50579,O=C(C[C@H](CCCCCCCCCCCCCCC)O)O,SMILES,1D,N,Y
+2765498,50579,POMQYTSPMKEQNB-KRWDZBQOSA-N,InChIKey,1D,N,Y
+2765501,50599,Cn1cnc(C[C@H](N)C(O)=O)c1,SMILES,1D,N,Y
+2765499,50599,BRMWTNUJHUMWMS-LURJTMIESA-N,InChIKey,1D,N,Y
+2765500,50599,""InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1"",InChI,1D,N,Y
+2765504,50606,CC(=O)C(O)COP(O)(O)=O,SMILES,1D,N,Y
+2765503,50606,""InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)"",InChI,1D,N,Y
+2765502,50606,OKYHYXLCTGGOLM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765505,50617,""InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m0/s1"",InChI,1D,N,Y
+2765506,50617,UAMZETBJZRERCQ-VKHMYHEASA-N,InChIKey,1D,N,Y
+2765507,50617,C[C@H](N)C#N,SMILES,1D,N,Y
+2765508,50647,""InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1"",InChI,1D,N,Y
+2765509,50647,OGSPWJRAVKPPFI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765510,50647,NCCCC(O)(P(O)(O)=O)P(O)([O-])=O,SMILES,1D,N,Y
+2765511,50657,YOXFPJITBOPKPN-YMXBGEKHSA-O,InChIKey,1D,N,Y
+2765513,50657,""InChI=1S/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1"",InChI,1D,N,Y
+2765512,50657,CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O,SMILES,1D,N,Y
+2766288,57387,""InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2766287,57387,XDUHQPOXLUAVEE-BPMMELMSSA-J,InChIKey,1D,N,Y
+2766291,57389,RXUATCUKICAIOA-ZMHDXICWSA-J,InChIKey,1D,N,Y
+2766290,57389,""InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1"",InChI,1D,N,Y
+2766292,57389,CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2766294,57397,""InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1"",InChI,1D,N,Y
+2766295,57397,CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O,SMILES,1D,N,Y
+2766293,57397,GMVPRGQOIOIIMI-DWKJAMRDSA-M,InChIKey,1D,N,Y
+2766298,57410,CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O,SMILES,1D,N,Y
+2766296,57410,""InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+"",InChI,1D,N,Y
+2766297,57410,YGJTUEISKATQSM-USWFWKISSA-M,InChIKey,1D,N,Y
+2766299,57416,QNAYBMKLOCPYGJ-UWTATZPHSA-N,InChIKey,1D,N,Y
+2766301,57416,C[C@@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766300,57416,""InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1"",InChI,1D,N,Y
+2766302,57426,COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\C=C\C([O-])=O,SMILES,1D,N,Y
+2766303,57426,""InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1"",InChI,1D,N,Y
+2766304,57426,SVOZVFTXNDIEBH-NWALNABHSA-L,InChIKey,1D,N,Y
+2766305,57445,""InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1"",InChI,1D,N,Y
+2766307,57445,CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O,SMILES,1D,N,Y
+2766306,57445,DSNBHJFQCNUKMA-SCKDECHMSA-M,InChIKey,1D,N,Y
+2766308,57451,""InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1"",InChI,1D,N,Y
+2766310,57451,Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2766309,57451,OZRNSSUDZOLUSN-LBPRGKRZSA-L,InChIKey,1D,N,Y
+2766313,57459,C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1,SMILES,1D,N,Y
+2766311,57459,""InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1"",InChI,1D,N,Y
+2766312,57459,WTQYWNWRJNXDEG-VXUTWAGNSA-O,InChIKey,1D,N,Y
+2766316,57482,BFUAJTIVTIKBSB-GOUKQLAUSA-O,InChIKey,1D,N,Y
+2766315,57482,""InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1"",InChI,1D,N,Y
+2766314,57482,C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+],SMILES,1D,N,Y
+2766318,57496,KJOVGYUGXHIVAY-BXTBVDPRSA-K,InChIKey,1D,N,Y
+2766317,57496,""InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+"",InChI,1D,N,Y
+2766319,57496,[O-]C(=O)\C=C/C(=C\C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766321,57505,RKDYKIHMFYAPMZ-MRXNPFEDSA-O,InChIKey,1D,N,Y
+2766320,57505,NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2766322,57505,""InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1"",InChI,1D,N,Y
+2766325,57519,""InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/p-1/b9-5-"",InChI,1D,N,Y
+2766327,57519,HXAJMKJPBQFASJ-UITAMQMPSA-M,InChIKey,1D,N,Y
+2766326,57519,N\C(=C/c1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2766330,57530,""InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1"",InChI,1D,N,Y
+2766329,57530,IXPYGZIWHPPILV-NALJQGANSA-J,InChIKey,1D,N,Y
+2766328,57530,[H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766331,57543,[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O,SMILES,1D,N,Y
+2766332,57543,""InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1"",InChI,1D,N,Y
+2766333,57543,FACUYWPMDKTVFU-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2767008,59616,""InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53?,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1"",InChI,1D,N,Y
+2767010,59619,OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2767012,59619,""InChI=1S/C30H53O29P/c31-1-6-11(35)15(39)18(42)27(52-6)57-23-12(36)7(2-32)53-28(19(23)43)58-24-13(37)8(3-33)54-29(20(24)44)59-25-14(38)10(5-50-60(47,48)49)55-30(21(25)45)56-22-9(4-34)51-26(46)17(41)16(22)40/h6-46H,1-5H2,(H2,47,48,49)/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1"",InChI,1D,N,Y
+2767011,59619,QLIPZPQDQLCALD-UTVNXLNESA-N,InChIKey,1D,N,Y
+2767013,59633,CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2767015,59648,PWFXLXMPGSLEOZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2767014,59648,""InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1"",InChI,1D,N,Y
+2767016,59648,Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2767017,59649,Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1,SMILES,1D,N,Y
+2767019,59649,""InChI=1S/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;"",InChI,1D,N,Y
+2767018,59649,XZKWIPVTHGWDCF-KUZYQSSXSA-N,InChIKey,1D,N,Y
+2767020,59651,UFFVRAZTLALLGR-FQBKTPCVSA-N,InChIKey,1D,N,Y
+2767022,59651,CC(=O)N[C@@H](CS[As](O)(O)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2767021,59651,""InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1"",InChI,1D,N,Y
+2767025,59687,CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C,SMILES,1D,N,Y
+2767023,59687,""InChI=1S/C20H38/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h15-18H,7-14H2,1-6H3"",InChI,1D,N,Y
+2767024,59687,XQXJJLJZFOECNK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767027,59767,ZQGOSPTVQVGUON-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2767028,59767,CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O,SMILES,1D,N,Y
+2767026,59767,""InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/t14-/m0/s1"",InChI,1D,N,Y
+2767029,59774,IMZMKUWMOSJXDT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2767031,59774,OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O,SMILES,1D,N,Y
+2767030,59774,""InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-1"",InChI,1D,N,Y
+2767032,59784,[Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2767033,59784,SHTAFWKOISOCBI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767034,59784,""InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H"",InChI,1D,N,Y
+2767035,59788,""InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3"",InChI,1D,N,Y
+2767036,59788,OWQUZNMMYNAXSL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767037,59788,CN1CCC(CC1)OC(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2767039,59789,""InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1"",InChI,1D,N,Y
+2767038,59789,C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2767040,59789,MEFKEPWMEQBLKI-AIRLBKTGSA-O,InChIKey,1D,N,Y
+2767043,59811,CC(=O)OP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2767042,59811,CMYSVPKNZOINDP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767044,59811,""InChI=1S/C2H6O8P2/c1-2(3)9-12(7,8)10-11(4,5)6/h1H3,(H,7,8)(H2,4,5,6)"",InChI,1D,N,Y
+2767045,59822,""InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m0/s1"",InChI,1D,N,Y
+2767047,59822,GBLRQXKSCRCLBZ-AJSYEDJNSA-N,InChIKey,1D,N,Y
+2767046,59822,COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC,SMILES,1D,N,Y
+2767049,59823,[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC,SMILES,1D,N,Y
+2767050,59823,APADFLLAXHIMFU-MSZODMFZSA-L,InChIKey,1D,N,Y
+2767048,59823,""InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1"",InChI,1D,N,Y
+2764687,47257,QJPJQTDYNZXKQF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764689,47257,""InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3"",InChI,1D,N,Y
+2764688,47257,COc1ccc(Br)cc1,SMILES,1D,N,Y
+2764699,47273,N=1NC(=C(C1C(=O)NCC)C2=CC=C(C=C2)OC)C3=CC(=C(C=C3O)O)Cl,SMILES,1D,N,Y
+2764701,47273,""InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)"",InChI,1D,N,Y
+2764700,47273,HUNAOTXNHVALTN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765514,50670,""InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1"",InChI,1D,N,Y
+2765516,50670,CDOJPCSDOXYJJF-KSKNGZLJSA-N,InChIKey,1D,N,Y
+2765515,50670,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O,SMILES,1D,N,Y
+2765519,50673,PMRYVIKBURPHAH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765518,50673,""InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)"",InChI,1D,N,Y
+2765517,50673,Cn1cc[nH]c1=S,SMILES,1D,N,Y
+2765521,50682,[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O,SMILES,1D,N,Y
+2765520,50682,""InChI=1S/C20H22N8O5.Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);/q;+1/p-1/t13-;/m0./s1"",InChI,1D,N,Y
+2765522,50682,BKBBTCORRZMASO-ZOWNYOTGSA-M,InChIKey,1D,N,Y
+2765523,50697,""InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1"",InChI,1D,N,Y
+2765524,50697,GLMUAFMGXXHGLU-VQAITOIOSA-N,InChIKey,1D,N,Y
+2765525,50697,[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C,SMILES,1D,N,Y
+2765527,50700,KNFFJJFEYQLINT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765528,50700,""InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3"",InChI,1D,N,Y
+2765526,50700,C(CCCCSC)=NO,SMILES,1D,N,Y
+2765531,50706,HVONYXQHMDPJKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765530,50706,""InChI=1S/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3"",InChI,1D,N,Y
+2765529,50706,C(CCSC)=NO,SMILES,1D,N,Y
+2765533,50722,IFYCAQIXDKZDTB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765532,50722,""InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3"",InChI,1D,N,Y
+2765534,50722,CCN=O,SMILES,1D,N,Y
+2765537,50725,WHMXLRRVANEOOG-MVFIEKMPSA-N,InChIKey,1D,N,Y
+2765535,50725,""InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1"",InChI,1D,N,Y
+2765536,50725,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2765538,50736,""InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)"",InChI,1D,N,Y
+2765540,50736,CYMRPDYINXWJFU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765539,50736,NC(=O)c1ccccc1C(O)=O,SMILES,1D,N,Y
+2765543,50756,""InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)"",InChI,1D,N,Y
+2765542,50756,FZEYVTFCMJSGMP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765541,50756,O=c1c2ccccc2[nH]c2ccccc12,SMILES,1D,N,Y
+2765545,50764,""InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2765546,50764,YUVSLMOWLXLZEG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765544,50764,CSCCCCCCCCC(NO)C(O)=O,SMILES,1D,N,Y
+2765547,50774,COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O,SMILES,1D,N,Y
+2765549,50774,""InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+"",InChI,1D,N,Y
+2765548,50774,FYLLWSGFAAQKHU-GBBROCKZSA-N,InChIKey,1D,N,Y
+2765551,50866,S=c1ccss1,SMILES,1D,N,Y
+2765552,50866,InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H,InChI,1D,N,Y
+2765550,50866,LZENMJMJWQSSNJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765553,50885,""InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2765555,50885,[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,SMILES,1D,N,Y
+2765554,50885,AAXVEMMRQDVLJB-BULBTXNYSA-N,InChIKey,1D,N,Y
+2765557,50900,WWYNJERNGUHSAO-XHCJJCCMSA-N,InChIKey,1D,N,Y
+2765556,50900,[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C,SMILES,1D,N,Y
+2765558,50900,""InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1"",InChI,1D,N,Y
+2765561,50932,WSPOMRSOLSGNFJ-VGOFMYFVSA-N,InChIKey,1D,N,Y
+2765559,50932,CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12,SMILES,1D,N,Y
+2765560,50932,""InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+"",InChI,1D,N,Y
+2765562,31998,CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O,SMILES,1D,N,Y
+2765563,51013,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2765564,51036,WHWZLSFABNNENI-OAHLLOKOSA-N,InChIKey,1D,N,Y
+2765565,51036,[H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21,SMILES,1D,N,Y
+2765566,51036,""InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m1/s1"",InChI,1D,N,Y
+2765567,51038,Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1,SMILES,1D,N,Y
+2765568,51038,""InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)"",InChI,1D,N,Y
+2765569,51038,LDMWSLGGVTVJPG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766335,57544,""InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1"",InChI,1D,N,Y
+2766336,57544,OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2766334,57544,LLVVMXFNKAHVEZ-HFKJOTJWSA-L,InChIKey,1D,N,Y
+2766337,57552,""InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1"",InChI,1D,N,Y
+2766339,57552,CC(=O)CSCCS([O-])(=O)=O,SMILES,1D,N,Y
+2766338,57552,CRNXHFXAXBWIRH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766342,57553,OLGWXCQXRSSQPO-MHARETSRSA-J,InChIKey,1D,N,Y
+2766341,57553,""InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1"",InChI,1D,N,Y
+2766340,57553,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766344,57565,UQDJGEHQDNVPGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766345,57565,[NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766343,57565,""InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)"",InChI,1D,N,Y
+2766347,57567,OFBHPPMPBOJXRT-DPXQIYNJSA-J,InChIKey,1D,N,Y
+2766348,57567,""InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1"",InChI,1D,N,Y
+2766346,57567,O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12,SMILES,1D,N,Y
+2766351,57569,""InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1"",InChI,1D,N,Y
+2766350,57569,O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2766349,57569,OVPRPPOVAXRCED-WVZVXSGGSA-K,InChIKey,1D,N,Y
+2766352,57571,BWBRFVRXCBBDEH-MUODBDBBSA-L,InChIKey,1D,N,Y
+2766354,57571,""InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1"",InChI,1D,N,Y
+2766353,57571,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2766355,57586,""InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1"",InChI,1D,N,Y
+2766356,57586,[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2,SMILES,1D,N,Y
+2766357,57586,YBJHBAHKTGYVGT-ZKWXMUAHSA-M,InChIKey,1D,N,Y
+2766359,57589,CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C,SMILES,1D,N,Y
+2766360,57589,RDHQFKQIGNGIED-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2766358,57589,""InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1"",InChI,1D,N,Y
+2766362,57600,XKMLYUALXHKNFT-UUOKFMHZSA-K,InChIKey,1D,N,Y
+2766363,57600,""InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1"",InChI,1D,N,Y
+2766361,57600,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766364,57609,GMKMEZVLHJARHF-WHFBIAKZSA-N,InChIKey,1D,N,Y
+2766366,57609,[NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766365,57609,""InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1"",InChI,1D,N,Y
+2766368,57614,HAEJPQIATWHALX-KQYNXXCUSA-K,InChIKey,1D,N,Y
+2766369,57614,O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2766367,57614,""InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2766370,57617,""InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1"",InChI,1D,N,Y
+2766371,57617,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2766372,57617,WADQQVAMGZIDFQ-NOHJVBJWSA-L,InChIKey,1D,N,Y
+2766375,57621,[O-]C(=O)CC(Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2766373,57621,""InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2"",InChI,1D,N,Y
+2766374,57621,GTOFKXZQQDSVFH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766376,57628,Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1,SMILES,1D,N,Y
+2766377,57628,GRXIELRCPYIEQI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766378,57628,""InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1"",InChI,1D,N,Y
+2766379,57629,""InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2766381,57629,HXXFSFRBOHSIMQ-GASJEMHNSA-L,InChIKey,1D,N,Y
+2766380,57629,OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766383,57637,IZFHMLDRUVYBGK-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766382,57637,CC(C([O-])=O)C(=C)C([O-])=O,SMILES,1D,N,Y
+2766384,57637,""InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2"",InChI,1D,N,Y
+2767145,60138,TUFMHIFKSNYIMZ-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2767144,60138,InChI=1S/6ClH.Ru/h6*1H;/q;;;;;;+4/p-6,InChI,1D,N,Y
+2767143,60138,Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2767148,60146,InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+4/p-6,InChI,1D,N,Y
+2767147,60146,BONXZMMIMHVBBF-UHFFFAOYSA-H,InChIKey,1D,N,Y
+2767146,60146,Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl,SMILES,1D,N,Y
+2767151,60149,IRKVTUVFHGUMMN-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2767149,60149,[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)Cl,SMILES,1D,N,Y
+2767150,60149,InChI=1S/4ClH.2H3N.Pd/h4*1H;2*1H3;/q;;;;;;+2/p-2,InChI,1D,N,Y
+2767152,60162,""InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8+,9-,10-,11+,12+,13-/m1/s1"",InChI,1D,N,Y
+2767154,60162,WOKXHOIRHHAHDA-ZIKIEBHGSA-N,InChIKey,1D,N,Y
+2767153,60162,CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,SMILES,1D,N,Y
+2767155,60175,NCC(O)CCC(N)C(O)=O,SMILES,1D,N,Y
+2767156,60175,""InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)"",InChI,1D,N,Y
+2767157,60175,YSMODUONRAFBET-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767161,60193,QQXQGKSPIMGUIZ-AEZJAUAXSA-N,InChIKey,1D,N,Y
+2767162,60193,Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2767163,60193,""InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1"",InChI,1D,N,Y
+2767164,60214,""InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18?,19-,20+/m1/s1"",InChI,1D,N,Y
+2767166,60214,CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2767165,60214,VZIJAGXHAXHZJU-MRGJSYKYSA-N,InChIKey,1D,N,Y
+2767168,60226,""InChI=1S/C68H97IN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)20-14-15-29-71-58(97)39-18-12-13-19-40(39)69)65(104)72-32-49(87)75-46(30-38-16-10-9-11-17-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-13,16-19,33-36,41-47,54-56,84H,8,14-15,20-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1"",InChI,1D,N,Y
+2767167,60226,NWAUTCSBQKRQPH-NWJDGMQSSA-N,InChIKey,1D,N,Y
+2767169,60226,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2767171,60236,QZABQVKFIGJTNN-QPHLZHCMSA-N,InChIKey,1D,N,Y
+2767172,60236,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2767170,60236,""InChI=1S/C71H102N14O25/c1-9-38(5)59(84-70(108)60(40(7)86)85-61(99)39(6)75-62(100)44(78-67(105)50(34-57(97)98)76-41(8)87)20-13-14-31-73-52(89)27-21-43-19-15-16-37(4)32-43)68(106)74-35-53(90)77-49(33-42-17-11-10-12-18-42)66(104)80-47(24-29-55(93)94)65(103)83-58(36(2)3)69(107)81-45(22-26-51(72)88)63(101)79-46(23-28-54(91)92)64(102)82-48(71(109)110)25-30-56(95)96/h10-12,15-19,21,27,32,36,38-40,44-50,58-60,86H,9,13-14,20,22-26,28-31,33-35H2,1-8H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-21+/t38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-/m0/s1"",InChI,1D,N,Y
+2767175,60239,CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O,SMILES,1D,N,Y
+2767174,60239,""InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1"",InChI,1D,N,Y
+2767173,60239,IEQCXFNWPAHHQR-YKLSGRGUSA-N,InChIKey,1D,N,Y
+2767177,60281,BVIAOQMSVZHOJM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767176,60281,CN(C)c1ncnc2[nH]cnc12,SMILES,1D,N,Y
+2767178,60281,""InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)"",InChI,1D,N,Y
+2767181,60314,ZEVOCXOZYFLVKN-SYHAXYEDSA-N,InChIKey,1D,N,Y
+2767180,60314,""InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9-/m1/s1"",InChI,1D,N,Y
+2767179,60314,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O,SMILES,1D,N,Y
+2767182,60320,QLDAKUMQNLOERP-XHZZSHSUSA-O,InChIKey,1D,N,Y
+2767183,60320,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\C=C1/[C@@H](C\C=C/CCCCC)C=CC1=O,SMILES,1D,N,Y
+2764727,47344,C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl,SMILES,1D,N,Y
+2764726,47344,""InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1"",InChI,1D,N,Y
+2764728,47344,BIIVYFLTOXDAOV-YVEFUNNKSA-N,InChIKey,1D,N,Y
+2764732,47351,RXDMAYSSBPYBFW-RULNRJAQSA-N,InChIKey,1D,N,Y
+2764733,47351,CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2764734,47351,""InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1"",InChI,1D,N,Y
+2765573,51071,[H]C(=C([H])c1ccc2ccccc2n1)c1ccccc1,SMILES,1D,N,Y
+2765575,51071,InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H,InChI,1D,N,Y
+2765574,51071,RLGKSXCGHMXELQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765578,51073,c1ccc(cc1)\C=C/c1ccc2ccccc2n1,SMILES,1D,N,Y
+2765577,51073,InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10-,InChI,1D,N,Y
+2765576,51073,RLGKSXCGHMXELQ-BENRWUELSA-N,InChIKey,1D,N,Y
+2765581,51148,Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1,SMILES,1D,N,Y
+2765580,51148,QMNWXHSYPXQFSK-KLXURFKVSA-N,InChIKey,1D,N,Y
+2765579,51148,""InChI=1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1"",InChI,1D,N,Y
+2765583,51164,[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34,SMILES,1D,N,Y
+2765582,51164,""InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1"",InChI,1D,N,Y
+2765584,51164,BKRGVLQUQGGVSM-KBXCAEBGSA-N,InChIKey,1D,N,Y
+2765586,51170,LVSSUSBPDDJISF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765585,51170,InChI=1S/H4O6Si4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,InChI,1D,N,Y
+2765587,51170,[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]([H])(O2)O3,SMILES,1D,N,Y
+2765590,51173,""InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1"",InChI,1D,N,Y
+2765589,51173,CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1,SMILES,1D,N,Y
+2765588,51173,XLMALTXPSGQGBX-GCJKJVERSA-N,InChIKey,1D,N,Y
+2765591,51222,[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12,SMILES,1D,N,Y
+2765592,51222,JSBNEYNPYQFYNM-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2765593,51222,""InChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4"",InChI,1D,N,Y
+2765596,51230,AQOKCDNYWBIDND-FTOWTWDKSA-N,InChIKey,1D,N,Y
+2765594,51230,""InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1"",InChI,1D,N,Y
+2765595,51230,CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1,SMILES,1D,N,Y
+2765599,51231,FWBHETKCLVMNFS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765597,51231,""InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)"",InChI,1D,N,Y
+2765598,51231,NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N,SMILES,1D,N,Y
+2765602,51232,CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1,SMILES,1D,N,Y
+2765601,51232,PRDFBSVERLRRMY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765600,51232,""InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)"",InChI,1D,N,Y
+2765603,51235,XZSMZRXAEFNJCU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765604,51235,""InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3"",InChI,1D,N,Y
+2765605,51235,CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1,SMILES,1D,N,Y
+2765607,51256,LSQZJLSUYDQPKJ-NJBDSQKTSA-M,InChIKey,1D,N,Y
+2765606,51256,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O,SMILES,1D,N,Y
+2765608,51256,""InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1"",InChI,1D,N,Y
+2765610,51264,""InChI=1S/C2H7N3/c1-2-4-5-3-1/h3-5H,1-2H2"",InChI,1D,N,Y
+2765609,51264,UUZJJNBYJDFQHL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765611,51264,C1CNNN1,SMILES,1D,N,Y
+2765612,51306,CC(=O)Oc1c2ccccc2c(OC(C)=O)c2ccccc12,SMILES,1D,N,Y
+2765614,51306,RURGWVZQAKAYDM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765613,51306,""InChI=1S/C18H14O4/c1-11(19)21-17-13-7-3-5-9-15(13)18(22-12(2)20)16-10-6-4-8-14(16)17/h3-10H,1-2H3"",InChI,1D,N,Y
+2765616,51315,""InChI=1S/C2H3I/c1-2-3/h2H,1H2"",InChI,1D,N,Y
+2765617,51315,GHXZPUGJZVBLGC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765615,51315,IC=C,SMILES,1D,N,Y
+2765619,51318,C=CC1CN1,SMILES,1D,N,Y
+2765620,51318,""InChI=1S/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2"",InChI,1D,N,Y
+2765618,51318,SQRSDAJKJORZLJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765623,51346,JUHORIMYRDESRB-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2765622,51346,""InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1"",InChI,1D,N,Y
+2765621,51346,[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1,SMILES,1D,N,Y
+2765626,51348,DXBHBZVCASKNBY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765625,51348,InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H,InChI,1D,N,Y
+2765624,51348,c1ccc2cc3c(ccc4ccccc34)cc2c1,SMILES,1D,N,Y
+2765627,51350,LQOLIRLGBULYKD-JKIFEVAISA-M,InChIKey,1D,N,Y
+2765628,51350,""InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1"",InChI,1D,N,Y
+2765629,51379,[C]1NC=CN1,SMILES,1D,N,Y
+2765630,51379,ATQYNBNTEXNNIK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765631,51379,""InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H"",InChI,1D,N,Y
+2766385,57640,CC1=CC=CC(O)C1(O)C([O-])=O,SMILES,1D,N,Y
+2766387,57640,""InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1"",InChI,1D,N,Y
+2766386,57640,LHEBXDITPBTHSR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766388,57649,""InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15-/m1/s1"",InChI,1D,N,Y
+2766390,57649,PSXWNITXWWECNY-UCBTUHGZSA-L,InChIKey,1D,N,Y
+2766389,57649,C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2766392,57672,COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O,SMILES,1D,N,Y
+2766391,57672,""InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1"",InChI,1D,N,Y
+2766393,57672,DNOMLUPMYHAJIY-KUDFPVQQSA-O,InChIKey,1D,N,Y
+2766394,57691,[NH3+][C@@H](CCCCNC([*])=O)C([O-])=O,SMILES,1D,N,Y
+2766397,57703,IQUPABOKLQSFBK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766395,57703,""InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1"",InChI,1D,N,Y
+2766396,57703,[O-]c1ccccc1[N+]([O-])=O,SMILES,1D,N,Y
+2766400,57706,[O-]C(=O)CCC=O,SMILES,1D,N,Y
+2766399,57706,UIUJIQZEACWQSV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766398,57706,""InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1"",InChI,1D,N,Y
+2766401,57708,NC(=[NH2+])NCCCCNC(=O)c1ccccc1,SMILES,1D,N,Y
+2766402,57708,ZRBMNUPECIGKKJ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766403,57708,""InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1"",InChI,1D,N,Y
+2766405,57710,""InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1"",InChI,1D,N,Y
+2766404,57710,[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766406,57710,WSRZQBTZCCBWOL-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766407,57713,WKDXBDTUVVLFQV-CCAGOZQPSA-K,InChIKey,1D,N,Y
+2766408,57713,[O-]C(=O)\C=C/C(=CC([O-])=O)/C=C\C([O-])=O,SMILES,1D,N,Y
+2766409,57713,""InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2-"",InChI,1D,N,Y
+2766412,57732,""InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1-"",InChI,1D,N,Y
+2766410,57732,O\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766411,57732,QWLUKZXOQAQUFQ-QEFWFIIXSA-K,InChIKey,1D,N,Y
+2766413,57739,[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2766414,57747,PIGOPELHGLPKLL-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2766416,57747,""InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2766415,57747,[NH3+][C@@H](Cn1cccn1)C([O-])=O,SMILES,1D,N,Y
+2766418,57762,KZSNJWFQEVHDMF-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2766419,57762,""InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"",InChI,1D,N,Y
+2766417,57762,CC(C)[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766421,57773,C[C@@H]([NH2+]CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766422,57773,""InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2766420,57773,XYUPSBLFPTWJLC-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2766425,57790,""InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21-"",InChI,1D,N,Y
+2766424,57790,[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1,SMILES,1D,N,Y
+2766423,57790,LPWHBGUXJFSETQ-XUTJKUGGSA-O,InChIKey,1D,N,Y
+2766427,57792,AJPADPZSRRUGHI-RFZPGFLSSA-L,InChIKey,1D,N,Y
+2766428,57792,""InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1"",InChI,1D,N,Y
+2766426,57792,CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2766430,57809,PYUSHNKNPOHWEZ-YFKPBYRVSA-M,InChIKey,1D,N,Y
+2766431,57809,""InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1"",InChI,1D,N,Y
+2766429,57809,[H]C(=O)N[C@@H](CCSC)C([O-])=O,SMILES,1D,N,Y
+2766432,57819,""InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p-1"",InChI,1D,N,Y
+2766434,57819,BHTNYVRPYQQOMJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766433,57819,[O-]c1c[nH]c2ccccc2c1=O,SMILES,1D,N,Y
+2766436,57823,""InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1"",InChI,1D,N,Y
+2766437,57823,YFAUKWZNPVBCFF-XHIBXCGHSA-L,InChIKey,1D,N,Y
+2766435,57823,C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,SMILES,1D,N,Y
+2766440,57824,""InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1"",InChI,1D,N,Y
+2766438,57824,UWBHMRBRLOJJAA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766439,57824,NC(=O)NC(=O)C([O-])=O,SMILES,1D,N,Y
+2766443,57843,ZKZBPNGNEQAJSX-REOHCLBHSA-N,InChIKey,1D,N,Y
+2766441,57843,""InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"",InChI,1D,N,Y
+2766442,57843,[NH3+][C@@H](C[SeH])C([O-])=O,SMILES,1D,N,Y
+2766444,57866,CSCCC[NH3+],SMILES,1D,N,Y
+2766446,57866,""InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1"",InChI,1D,N,Y
+2766445,57866,KKYSBGWCYXYOHA-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766448,57868,PRDZVHCOEWJPOB-IVMDWMLBSA-M,InChIKey,1D,N,Y
+2766449,57868,OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2767260,60748,CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC,SMILES,1D,N,Y
+2767259,60748,WSXMIFGRYXQZQZ-ULOPOQRHSA-N,InChIKey,1D,N,Y
+2767262,60762,""InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)"",InChI,1D,N,Y
+2767263,60762,ZFTBZKVVGZNMJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767264,60762,Clc1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2767266,60790,CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C,SMILES,1D,N,Y
+2767267,60790,""InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1"",InChI,1D,N,Y
+2767265,60790,LEBVLXFERQHONN-MRXNPFEDSA-N,InChIKey,1D,N,Y
+2767270,60805,""InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2"",InChI,1D,N,Y
+2767268,60805,FYOWWXMGDATDQY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767269,60805,C1CCC(CC1)(N1CCCC1)c1ccccc1,SMILES,1D,N,Y
+2767271,60830,[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN,SMILES,1D,N,Y
+2767272,60830,""InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1"",InChI,1D,N,Y
+2767273,60830,DLWGZGTWTREZQM-UFFKCXTPSA-N,InChIKey,1D,N,Y
+2767276,60858,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m0/s1"",InChI,1D,N,Y
+2767274,60858,N[C@@H]1[C@H](C=CCC1=O)C(O)=O,SMILES,1D,N,Y
+2767275,60858,AQGCSVBPRRQXIN-UJURSFKZSA-N,InChIKey,1D,N,Y
+2767277,60860,[NH3+]C1C(C=CCC1=O)C([O-])=O,SMILES,1D,N,Y
+2767278,60860,AQGCSVBPRRQXIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767279,60860,""InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)"",InChI,1D,N,Y
+2767282,60869,CBRVFFLBHDTTIM-AYDCQREWSA-N,InChIKey,1D,N,Y
+2767281,60869,NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2767280,60869,""InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35?/m0/s1"",InChI,1D,N,Y
+2767283,60898,YYLQUHNPNCGKJQ-JCYAYHJZSA-M,InChIKey,1D,N,Y
+2767285,60898,""InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1"",InChI,1D,N,Y
+2767284,60898,[NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2767288,60899,""InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3"",InChI,1D,N,Y
+2767287,60899,DSBZYDDWLLIJJS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767286,60899,COc1c(O)cc(C)c(O)c1OC,SMILES,1D,N,Y
+2767290,60903,Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2767291,60903,GADGMZDHLQLZRI-VIFPVBQESA-L,InChIKey,1D,N,Y
+2767289,60903,""InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1"",InChI,1D,N,Y
+2767292,60922,""InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m0/s1"",InChI,1D,N,Y
+2767294,60922,VWPOSFSPZNDTMJ-CFVMTHIKSA-N,InChIKey,1D,N,Y
+2767293,60922,CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12,SMILES,1D,N,Y
+2767295,60959,CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O,SMILES,1D,N,Y
+2767296,60959,OYKAXBUWOIRLGF-VMBRNALUSA-N,InChIKey,1D,N,Y
+2767297,60959,""InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+"",InChI,1D,N,Y
+2767298,61001,""InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7+,9+/m1/s1"",InChI,1D,N,Y
+2767299,61001,OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2767300,61001,BOLXAGHGKNGVBE-MTXRGOKVSA-N,InChIKey,1D,N,Y
+2767302,61011,""InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+"",InChI,1D,N,Y
+2767301,61011,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2767303,61011,FSCYHDCTHRVSKN-CMVHWAPMSA-N,InChIKey,1D,N,Y
+2767304,61014,CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C,SMILES,1D,N,Y
+2767305,61014,""InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1"",InChI,1D,N,Y
+2767306,61014,YSTVFDAKLDMYCR-NDEPHWFRSA-N,InChIKey,1D,N,Y
+2767308,61027,AFPIGEHQFVBSJA-ACIWFXKJSA-N,InChIKey,1D,N,Y
+2767309,61027,Nc1ccccc1C(=O)\C=C\C=C(\O)C(O)=O,SMILES,1D,N,Y
+2767307,61027,""InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/b6-3+,11-7+"",InChI,1D,N,Y
+2767312,61047,CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2767310,61047,""InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1"",InChI,1D,N,Y
+2767311,61047,NTKWKEUJYJLARJ-VNYNYHFESA-N,InChIKey,1D,N,Y
+2767314,61052,FBWQYROMSQCSTM-XTBFJDAWSA-L,InChIKey,1D,N,Y
+2765633,51394,ZJRVKYBCGFVFRX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765632,51394,""InChI=1S/C35H35F10N5/c1-31(2)21-11(36)13(38)23(46-21)32(3,4)25-15(40)17(42)27(48-25)34(7,8)29-19(44)20(45)30(50-29)35(9,10)28-18(43)16(41)26(49-28)33(5,6)24-14(39)12(37)22(31)47-24/h46-50H,1-10H3"",InChI,1D,N,Y
+2765635,51395,""InChI=1S/C25H25N5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10,26-30H,11-15H2"",InChI,1D,N,Y
+2765637,51395,C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1[nH]6)[nH]5)[nH]4)[nH]3)[nH]2,SMILES,1D,N,Y
+2765636,51395,MAVTUVNWIBPJKQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765639,51415,Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc1c2)c(O)cc5O)c(O)cc4O)c(O)cc3O,SMILES,1D,N,Y
+2765640,51415,""InChI=1S/C28H24O8/c29-21-9-22(30)14-1-13(21)5-15-2-17(25(33)10-23(15)31)7-19-4-20(28(36)12-27(19)35)8-18-3-16(6-14)24(32)11-26(18)34/h1-4,9-12,29-36H,5-8H2"",InChI,1D,N,Y
+2765638,51415,YVGKLVZOQWYWTI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765642,51420,CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O,SMILES,1D,N,Y
+2765643,51420,LRJAHNNLOBUXBG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765641,51420,""InChI=1S/C48H64O8/c1-5-9-13-17-29-33-21-35(43(51)25-41(33)49)30(18-14-10-6-2)37-23-39(47(55)27-45(37)53)32(20-16-12-8-4)40-24-38(46(54)28-48(40)56)31(19-15-11-7-3)36-22-34(29)42(50)26-44(36)52/h21-32,49-56H,5-20H2,1-4H3"",InChI,1D,N,Y
+2765645,51439,[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H],SMILES,1D,N,Y
+2765646,51439,""InChI=1S/C60H60N40O20/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103/h21-40H,1-20H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-"",InChI,1D,N,Y
+2765644,51439,AJJRSBHJPIUSSF-YUMGADRSSA-N,InChIKey,1D,N,Y
+2765648,51467,ZYFVNVRFVHJEIU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765647,51467,""InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1"",InChI,1D,N,Y
+2765649,51467,C1=CC=CC=2SC(=[N+](C12)C)C(=C3C=C(N(C4=CC=CC=C34)C=5C=CC=CC5)N(CCCN(C)C)CCCN(C)C)[H],SMILES,1D,N,Y
+2765651,51478,""InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12?,15+/m0/s1"",InChI,1D,N,Y
+2765650,51478,ZRRTYQUKAJCICD-MWOJDMMVSA-N,InChIKey,1D,N,Y
+2765652,51478,C[C@H]1CC(O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,SMILES,1D,N,Y
+2765653,51483,YFYSTVUGDGJJJQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765655,51483,InChI=1S/C2H2F.Li/c1-2-3;/h1H2;,InChI,1D,N,Y
+2765654,51483,[H]C([H])=C([Li])F,SMILES,1D,N,Y
+2765657,51496,""InChI=1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;"",InChI,1D,N,Y
+2765658,51496,CC[Zn]CC,SMILES,1D,N,Y
+2765656,51496,HQWPLXHWEZZGKY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765660,51497,InChI=1S/2CH3.Zn/h2*1H3;,InChI,1D,N,Y
+2765659,51497,C[Zn]C,SMILES,1D,N,Y
+2765661,51497,AXAZMDOAUQTMOW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765664,51499,[Zn](c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2765662,51499,MKRVHLWAVKJBFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765663,51499,InChI=1S/2C6H5.Zn/c2*1-2-4-6-5-3-1;/h2*1-5H;,InChI,1D,N,Y
+2765666,51552,RFNCIPRYDFDWGY-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2765665,51552,InChI=1S/5BrH.Mo.O/h5*1H;;/q;;;;;+3;/p-5,InChI,1D,N,Y
+2765667,51552,Br[Mo--](Br)(Br)(Br)(Br)=O,SMILES,1D,N,Y
+2765668,51564,InChI=1S/Au.4ClH.K/h;4*1H;/q+3;;;;;+1/p-4,InChI,1D,N,Y
+2765670,51564,[K+].Cl[Au-](Cl)(Cl)Cl,SMILES,1D,N,Y
+2765669,51564,JMONCQYBAMKVQQ-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2765672,51567,InChI=1S/Hg.3HI.K/h;3*1H;/q+2;;;;+1/p-3,InChI,1D,N,Y
+2765671,51567,VFWHGZWRMXRJRV-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2765634,51394,CC1(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c1c(F)c2F,SMILES,1D,N,Y
+2765673,51568,OPCMAZHMYZRPID-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2765674,51568,InChI=1S/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4,InChI,1D,N,Y
+2765675,51585,c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5*44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31,SMILES,1D,N,Y
+2765676,51595,VMCAOQCUJYBTFG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765677,51595,InChI=1S/C24H12BClN6/c26-25-30-19-13-7-1-2-8-14(13)20(30)28-22-17-11-5-6-12-18(17)24(32(22)25)29-23-16-10-4-3-9-15(16)21(27-19)31(23)25/h1-12H,InChI,1D,N,Y
+2765679,51605,InChI=1S/C40H20N10.2O.U/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31;;;/h1-20H;;;/q-2;;;+2,InChI,1D,N,Y
+2765678,51605,MRDAZJLXZHKBHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765682,51633,O=C1C=CC2=CC=NC2=C1,SMILES,1D,N,Y
+2765681,51633,InChI=1S/C8H5NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5H,InChI,1D,N,Y
+2765680,51633,JBXRLVPILRXPNH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765683,51634,InChI=1S/C8H5NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5H,InChI,1D,N,Y
+2765685,51634,O=C1C=CC=C2C=CN=C12,SMILES,1D,N,Y
+2765684,51634,UVDGWJRJTOCJTR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765686,51657,YMZMTOFQCVHHFB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766447,57868,""InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1"",InChI,1D,N,Y
+2766450,57875,C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O,SMILES,1D,N,Y
+2766452,57882,WLPXLNNUXMDSPG-UHNVWZDZSA-M,InChIKey,1D,N,Y
+2766451,57882,[NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766453,57882,""InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1"",InChI,1D,N,Y
+2766456,57892,[O-]C(=O)CC=[N+]([O-])[O-],SMILES,1D,N,Y
+2766455,57892,KXXXIVRXVXKXPA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766454,57892,""InChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1/p-1"",InChI,1D,N,Y
+2766459,57907,JMVSBFJBMXQNJW-GIXZANJISA-K,InChIKey,1D,N,Y
+2766458,57907,""InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+"",InChI,1D,N,Y
+2766457,57907,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766460,57912,""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1"",InChI,1D,N,Y
+2766461,57912,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2766462,57912,QIVBCDIJIAJPQS-VIFPVBQESA-N,InChIKey,1D,N,Y
+2766463,57927,MAIRDOOJJIGWBJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766465,57927,COC(=O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2766464,57927,""InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1"",InChI,1D,N,Y
+2766466,57929,C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O,SMILES,1D,N,Y
+2766468,57929,DDJWTKQJOKVHBW-NZSRVPFOSA-O,InChIKey,1D,N,Y
+2766467,57929,""InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1"",InChI,1D,N,Y
+2766469,57930,[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP([O-])(=O)[O-])(=O)[O-],SMILES,1D,N,Y
+2766472,57936,CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766470,57936,FCVIHFVSXHOPSW-YFKPBYRVSA-K,InChIKey,1D,N,Y
+2766471,57936,""InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1"",InChI,1D,N,Y
+2766475,57946,ZCTYHONEGJTYQV-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766473,57946,""InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1"",InChI,1D,N,Y
+2766474,57946,C[NH2+]CC(O)c1ccccc1,SMILES,1D,N,Y
+2766476,57949,OLUPOJQIFXQXIT-CVYQJGLWSA-K,InChIKey,1D,N,Y
+2766477,57949,O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2766478,57949,""InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1"",InChI,1D,N,Y
+2766481,57952,""InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2766479,57952,JZNWSCPGTDBMEW-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2766480,57952,[H][C@](O)(CO)COP([O-])(=O)OCC[NH3+],SMILES,1D,N,Y
+2766482,57954,N[C@@H](CC#N)C([O-])=O,SMILES,1D,N,Y
+2766483,57954,BXRLWGXPSRYJDZ-VKHMYHEASA-M,InChIKey,1D,N,Y
+2766484,57954,""InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2766486,57958,C([C@@H](C(CO)=O)O)([O-])=O,SMILES,1D,N,Y
+2766485,57958,SCSGVVIUUUPOOJ-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2766487,57958,""InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2766489,57976,""InChI=1S/C7H5O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1H,2H2,(H,8,9)(H,11,12)/q-1/p-2"",InChI,1D,N,Y
+2766488,57976,YTGSUEIQIFKYDP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766490,57976,[O-]C(=O)C[c-]1oc(=O)cc1C([O-])=O,SMILES,1D,N,Y
+2766492,57979,DHCUIDTZCMREHG-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766493,57979,""InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2"",InChI,1D,N,Y
+2766491,57979,[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O,SMILES,1D,N,Y
+2766496,57985,[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O,SMILES,1D,N,Y
+2766497,57985,""InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1"",InChI,1D,N,Y
+2766495,57985,VNPWVMVYUSNFAW-WFMPWKQPSA-N,InChIKey,1D,N,Y
+2766500,57992,[O-]C(=O)COC(CC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766498,57992,CIOXZGOUEYHNBF-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2766499,57992,""InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3"",InChI,1D,N,Y
+2766502,57996,WQTCGADWPORGNB-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766503,57996,""InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1"",InChI,1D,N,Y
+2766501,57996,COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O,SMILES,1D,N,Y
+2766506,58007,UCSJYZPVAKXKNQ-HZYVHMACSA-Q,InChIKey,1D,N,Y
+2766505,58007,C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+],SMILES,1D,N,Y
+2766504,58007,""InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1"",InChI,1D,N,Y
+2766508,58010,DAUPWJBRVZCBQB-AWEZNQCLSA-O,InChIKey,1D,N,Y
+2767051,59865,""InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-"",InChI,1D,N,Y
+2767052,59865,FWLKKPKZQYVAFR-SPIKMXEPSA-N,InChIKey,1D,N,Y
+2767053,59865,OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1,SMILES,1D,N,Y
+2767056,59875,C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1,SMILES,1D,N,Y
+2767055,59875,LSLSZASQWJAEHT-GUBZILKMSA-N,InChIKey,1D,N,Y
+2767054,59875,""InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1"",InChI,1D,N,Y
+2767058,59877,""InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1"",InChI,1D,N,Y
+2767057,59877,O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2767059,59877,MZYVOFLIPYDBGD-MLZQUWKJSA-N,InChIKey,1D,N,Y
+2767060,59890,""InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-"",InChI,1D,N,Y
+2767062,59890,JDSSVQWHYUVDDF-UPHRSURJSA-N,InChIKey,1D,N,Y
+2767061,59890,NC(=O)N\C=C/C(O)=O,SMILES,1D,N,Y
+2767064,59900,OGUJBRYAAJYXQP-LLXMLGLCSA-N,InChIKey,1D,N,Y
+2767065,59900,CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC,SMILES,1D,N,Y
+2767063,59900,""InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1"",InChI,1D,N,Y
+2767067,59902,YXPVEXCTPGULBZ-WQYNNSOESA-N,InChIKey,1D,N,Y
+2767068,59902,O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C,SMILES,1D,N,Y
+2767066,59902,""InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1"",InChI,1D,N,Y
+2767071,59917,C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2767069,59917,""InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1"",InChI,1D,N,Y
+2767070,59917,SYTZKXOAVUXHFS-DMVNDESQSA-O,InChIKey,1D,N,Y
+2767072,59923,RFMKQXORIIBSKL-LROHGRLLSA-H,InChIKey,1D,N,Y
+2767073,59923,C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2767074,59923,""InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1"",InChI,1D,N,Y
+2767077,59930,""InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/b2-1-"",InChI,1D,N,Y
+2767076,59930,OC(=O)\C=C/C(=O)NC=O,SMILES,1D,N,Y
+2767075,59930,HSKSAKBZUITULZ-UPHRSURJSA-N,InChIKey,1D,N,Y
+2767080,59936,""InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2"",InChI,1D,N,Y
+2767078,59936,ARPUHYJMCVWYCZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767079,59936,O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,SMILES,1D,N,Y
+2767082,59938,Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,SMILES,1D,N,Y
+2767081,59938,""InChI=1S/C17H18FN3O3.2ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);2*1H"",InChI,1D,N,Y
+2767083,59938,PWRKLYZVCZMDTC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767086,59940,VTDYAXACNRTVEN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767085,59940,""InChI=1S/C83H100N2O4/c1-5-9-13-21-45-81(46-22-14-10-6-2)75-27-19-17-25-69(75)71-41-29-61(57-77(71)81)63-31-43-73-74-44-32-64(62-30-42-72-70-26-18-20-28-76(70)82(78(72)58-62,47-23-15-11-7-3)48-24-16-12-8-4)60-80(74)83(79(73)59-63,65-33-37-67(38-34-65)84(49-53-86)50-54-87)66-35-39-68(40-36-66)85(51-55-88)52-56-89/h17-20,25-44,57-60,86-89H,5-16,21-24,45-56H2,1-4H3"",InChI,1D,N,Y
+2767084,59940,CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(cc12)-c1ccc2-c3ccc(cc3C(c3ccc(cc3)N(CCO)CCO)(c3ccc(cc3)N(CCO)CCO)c2c1)-c1ccc2-c3ccccc3C(CCCCCC)(CCCCCC)c2c1,SMILES,1D,N,Y
+2767089,59943,DLVJFVXILROURN-RZTFWLHVSA-N,InChIKey,1D,N,Y
+2767088,59943,CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2767087,59943,""InChI=1S/C21H36O17/c1-31-18-14(28)11(25)8(36-18)4-32-19-15(29)12(26)9(37-19)5-33-21-17(13(27)7(3-23)35-21)38-20-16(30)10(24)6(2-22)34-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21+/m1/s1"",InChI,1D,N,Y
+2767090,59945,VTFWFHCECSOPSX-SFOWXEAESA-N,InChIKey,1D,N,Y
+2767092,59945,""InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1"",InChI,1D,N,Y
+2767091,59945,N[C@@H](NC(N)=O)C(O)=O,SMILES,1D,N,Y
+2767093,59950,LJVKMVSYTWPNGA-UUWFMWQGSA-O,InChIKey,1D,N,Y
+2767095,59950,""InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1"",InChI,1D,N,Y
+2767094,59950,COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35,SMILES,1D,N,Y
+2765688,51657,""InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)"",InChI,1D,N,Y
+2765687,51657,CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C,SMILES,1D,N,Y
+2765689,51673,C(Oc1c(cc(-c2ccccc2)c2cccnc12)-c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2765691,51673,""InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2"",InChI,1D,N,Y
+2765690,51673,GBFCRECCLKGFGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765694,51679,GLXIOXNPORODGG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765692,51679,CC1COC=C1,SMILES,1D,N,Y
+2765693,51679,""InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3"",InChI,1D,N,Y
+2765695,51684,[H][C@@]12c3cc(O)c(O)cc3C[C@]1(O)COc1c(O)c(O)ccc21,SMILES,1D,N,Y
+2765697,51684,WZUVPPKBWHMQCE-CJNGLKHVSA-N,InChIKey,1D,N,Y
+2765696,51684,""InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1"",InChI,1D,N,Y
+2765698,51689,[*]\C([*])=C(\[*])C([*])=O,SMILES,1D,N,Y
+2765700,51709,InChI=1S/B2/c1-2/q+4,InChI,1D,N,Y
+2765701,51709,JKLOYUWGBHSXTM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765699,51709,[B++][B++],SMILES,1D,N,Y
+2765704,51763,JBTGHKUTYAMZEZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765703,51763,""InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)"",InChI,1D,N,Y
+2765702,51763,NC(=O)C#CC(N)=O,SMILES,1D,N,Y
+2765707,51765,""InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1"",InChI,1D,N,Y
+2765706,51765,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2765705,51765,FCPVYOBCFFNJFS-LQDWTQKMSA-M,InChIKey,1D,N,Y
+2765710,51770,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C,SMILES,1D,N,Y
+2765709,51770,""InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1"",InChI,1D,N,Y
+2765708,51770,OPYGFNJSCUDTBT-PMLPCWDUSA-N,InChIKey,1D,N,Y
+2765711,51772,""InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2"",InChI,1D,N,Y
+2765713,51772,JBNOVHJXQSHGRL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765712,51772,Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F,SMILES,1D,N,Y
+2765716,51785,""InChI=1S/C28H33N3O7/c1-5-37-26(35)20-14-18-13-19-17(2)16-28(3,4)31(21(19)15-22(18)38-27(20)36)11-6-7-23(32)29-10-12-30-24(33)8-9-25(30)34/h8-9,13-15,17H,5-7,10-12,16H2,1-4H3,(H,29,32)"",InChI,1D,N,Y
+2765715,51785,CUWXBTJMNRLPKT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765714,51785,C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(NCCN4C(C=CC4=O)=O)=O,SMILES,1D,N,Y
+2765718,51786,LPVYZZMUDCZDQO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765719,51786,""InChI=1S/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)"",InChI,1D,N,Y
+2765717,51786,CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O,SMILES,1D,N,Y
+2765721,51789,[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1,SMILES,1D,N,Y
+2765720,51789,""InChI=1S/C21H20N4O4.ClHO4/c22-15-5-3-13-10-14-4-6-16(23)12-18(14)24(17(13)11-15)9-1-2-21(28)29-25-19(26)7-8-20(25)27;2-1(3,4)5/h3-6,10-12H,1-2,7-9H2,(H3,22,23);(H,2,3,4,5)"",InChI,1D,N,Y
+2765722,51789,CPFRVHUKGXRWIX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765723,51801,[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C,SMILES,1D,N,Y
+2765725,51801,KCYUESOHZRSRGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765724,51801,""InChI=1S/C21H25N3O2.ClHO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;(H,2,3,4,5)"",InChI,1D,N,Y
+2765727,51815,OCYRRKMPTKPPHX-QITHAKLPSA-N,InChIKey,1D,N,Y
+2765728,51815,[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C,SMILES,1D,N,Y
+2765726,51815,""InChI=1S/C37H52N6O4S.ClHO4/c1-5-38-28-20-31-26(18-23(28)3)25(27-19-24(4)29(39-6-2)21-32(27)47-31)14-15-35(45)41-17-11-7-10-16-40-34(44)13-9-8-12-33-36-30(22-48-33)42-37(46)43-36;2-1(3,4)5/h18-21,30,33,36,38H,5-17,22H2,1-4H3,(H,40,44)(H,41,45)(H2,42,43,46);(H,2,3,4,5)/b39-29-;"",InChI,1D,N,Y
+2765731,51826,[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1,SMILES,1D,N,Y
+2765729,51826,LTARFUQRQOKXLA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765730,51826,""InChI=1S/C29H34N3O4.ClHO4/c1-29(2)23-17-22(30(3)4)10-9-19(23)15-21-16-20-7-5-13-31(25(20)18-24(21)29)14-6-8-28(35)36-32-26(33)11-12-27(32)34;2-1(3,4)5/h9-10,15-18H,5-8,11-14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2765734,51831,[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1,SMILES,1D,N,Y
+2765733,51831,NQYXUSAGGPTLMF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765732,51831,""InChI=1S/C34H40N4O3.ClHO4/c1-22-21-33(2,3)38(15-8-9-30(39)35-14-16-37-31(40)12-13-32(37)41)29-20-28-24(18-26(22)29)17-23-10-11-25(36(6)7)19-27(23)34(28,4)5;2-1(3,4)5/h10-13,17-21H,8-9,14-16H2,1-7H3;(H,2,3,4,5)"",InChI,1D,N,Y
+2765735,51834,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2765737,51834,PJTTXANTBQDXME-VJRJJCRKSA-N,InChIKey,1D,N,Y
+2765736,51834,""InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1"",InChI,1D,N,Y
+2765740,51845,CC(=O)CBr,SMILES,1D,N,Y
+2765739,51845,VQFAIAKCILWQPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765738,51845,""InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3"",InChI,1D,N,Y
+2766507,58010,""InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1"",InChI,1D,N,Y
+2766509,58010,COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O,SMILES,1D,N,Y
+2766512,58020,UQBOJOOOTLPNST-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766510,58020,""InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/p-1"",InChI,1D,N,Y
+2766511,58020,NC(=C)C([O-])=O,SMILES,1D,N,Y
+2766514,58023,[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1,SMILES,1D,N,Y
+2766513,58023,""InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2"",InChI,1D,N,Y
+2766515,58023,TZPLBTUUWSVGCY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766516,58030,""InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2-"",InChI,1D,N,Y
+2766517,58030,[H]C(=O)C(\CC([O-])=O)=C/C=C(\O)C([O-])=O,SMILES,1D,N,Y
+2766518,58030,NLXIEJRQAIHYPN-IOBHVTPZSA-L,InChIKey,1D,N,Y
+2766519,58052,HDYANYHVCAPMJV-LXQIFKJMSA-K,InChIKey,1D,N,Y
+2766520,58052,""InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1"",InChI,1D,N,Y
+2766521,58052,O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2766524,58060,""InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1"",InChI,1D,N,Y
+2766522,58060,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2766523,58060,PQKQKKAIMXCPIL-WBOHVKRLSA-K,InChIKey,1D,N,Y
+2766525,58064,JKLRIMRKZBSSED-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766526,58064,NC(=[NH2+])NCCS([O-])(=O)=O,SMILES,1D,N,Y
+2766527,58064,""InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)"",InChI,1D,N,Y
+2766530,58066,KABXUUFDPUOJMW-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2766529,58066,""InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2766528,58066,[H]C(=O)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766532,58095,COLNVLDHVKWLRT-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2766533,58095,""InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1"",InChI,1D,N,Y
+2766531,58095,[NH3+][C@@H](Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2766537,58109,""InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2766536,58109,WGZZDRVKIXVYEI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766538,58109,[O-]C(=O)CC1(Cl)OC(=O)C=C1,SMILES,1D,N,Y
+2766541,58117,""InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-2/t6-/m0/s1"",InChI,1D,N,Y
+2766540,58117,RVHKMLVNOXVQRH-LURJTMIESA-L,InChIKey,1D,N,Y
+2766539,58117,CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766542,58118,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2766543,58118,""InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2766544,58118,NBFWIISVIFCMDK-QMKXCQHVSA-M,InChIKey,1D,N,Y
+2766545,58125,""InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1"",InChI,1D,N,Y
+2766546,58125,VCKPUUFAIGNJHC-LURJTMIESA-N,InChIKey,1D,N,Y
+2766547,58125,Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766548,58129,QAIPRVGONGVQAS-RQOWECAXSA-M,InChIKey,1D,N,Y
+2766549,58129,""InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2-"",InChI,1D,N,Y
+2766550,58129,Oc1ccc(\C=C/C([O-])=O)cc1O,SMILES,1D,N,Y
+2766552,58133,[O-]C(=O)C(=O)Cc1cnc[nH]1,SMILES,1D,N,Y
+2766553,58133,""InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1"",InChI,1D,N,Y
+2766551,58133,JEJNWEREQWMOHB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766554,58135,""InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2766556,58135,OCC(CC=O)C([O-])=O,SMILES,1D,N,Y
+2766555,58135,QZXWGGGNYORFOK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766559,58139,OC(\C=C/C([O-])=O)=C\C([O-])=O,SMILES,1D,N,Y
+2766557,58139,DLKZGMNZEDNHKO-BXTBVDPRSA-L,InChIKey,1D,N,Y
+2766558,58139,""InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+"",InChI,1D,N,Y
+2766561,58140,""InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1"",InChI,1D,N,Y
+2766562,58140,Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2766560,58140,RXWVHRYZTWZATH-XSLAGTTESA-J,InChIKey,1D,N,Y
+2766564,58166,""InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1"",InChI,1D,N,Y
+2767184,60320,""InChI=1S/C44H76NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(47)51-35-38(36-53-56(49,50)52-33-32-45(3,4)5)54-44(48)29-25-27-41-42(55-41)34-39-37(30-31-40(39)46)26-23-21-13-11-9-7-2/h21,23,30-31,34,37-38,41-42H,6-20,22,24-29,32-33,35-36H2,1-5H3/p+1/b23-21-,39-34+/t37-,38+,41+,42+/m0/s1"",InChI,1D,N,Y
+2767186,60321,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O,SMILES,1D,N,Y
+2767185,60321,""InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1"",InChI,1D,N,Y
+2767187,60321,IMOKAZXILDUHQF-JXERYWOSSA-N,InChIKey,1D,N,Y
+2767189,60325,CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1,SMILES,1D,N,Y
+2767188,60325,QAPAJIZPZGWAND-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767190,60325,""InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)"",InChI,1D,N,Y
+2767193,60329,""InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14+,15+,16-,17-,19-/m1/s1"",InChI,1D,N,Y
+2767192,60329,DEENHJZQBUGHHA-LAFZGECCSA-N,InChIKey,1D,N,Y
+2767191,60329,[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2767196,60350,[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO,SMILES,1D,N,Y
+2767195,60350,SHRGTIVLJDYHDH-RCNNKATQSA-N,InChIKey,1D,N,Y
+2767194,60350,""InChI=1S/C27H42O22/c1-2-3-44-26(23(40)41)6-15(18(37)20(48-26)13(33)8-29)46-27(24(42)43)5-11(31)17(36)21(49-27)14(34)9-45-25(22(38)39)4-10(30)16(35)19(47-25)12(32)7-28/h2,10-21,28-37H,1,3-9H2,(H,38,39)(H,40,41)(H,42,43)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,25-,26-,27-/m1/s1"",InChI,1D,N,Y
+2767197,60372,BXSULSOCJNTUJS-YTBMLWRQSA-N,InChIKey,1D,N,Y
+2767198,60372,C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](N)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O,SMILES,1D,N,Y
+2767199,60372,""InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1"",InChI,1D,N,Y
+2767202,60374,""InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11-"",InChI,1D,N,Y
+2767201,60374,VWFJDQUYCIWHTN-FBXUGWQNSA-K,InChIKey,1D,N,Y
+2767200,60374,CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2767203,60379,[H]C(=O)C([*])([*])[*],SMILES,1D,N,Y
+2767205,60385,""InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-"",InChI,1D,N,Y
+2767204,60385,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2767206,60385,DZNALTJEOIIEJL-AIPXUUHZSA-K,InChIKey,1D,N,Y
+2767208,60388,""InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-"",InChI,1D,N,Y
+2767209,60388,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2767207,60388,NTXGVHCCXVHYCL-RTRZQXHFSA-K,InChIKey,1D,N,Y
+2767210,60392,""InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-"",InChI,1D,N,Y
+2767211,60392,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O,SMILES,1D,N,Y
+2767212,60392,UFPHFKCTOZIAFY-NTDVEAECSA-L,InChIKey,1D,N,Y
+2767213,60395,CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC,SMILES,1D,N,Y
+2767214,60395,YEJZBPWQDQPPLN-GEVYANRZSA-N,InChIKey,1D,N,Y
+2767215,60395,""InChI=1S/C66H114N4O17/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-40-52(79-9)42-54(73)69-53(41-51-38-35-34-36-39-51)63(77)70-55(46(4)83-66-57(75)61(87-50(8)72)59(48(6)85-66)86-49(7)71)64(78)68-45(3)62(76)67-44(2)43-82-65-56(74)60(81-11)58(80-10)47(5)84-65/h34-36,38-39,44-48,52-53,55-61,65-66,74-75H,12-33,37,40-43H2,1-11H3,(H,67,76)(H,68,78)(H,69,73)(H,70,77)/t44-,45+,46+,47-,48-,52?,53+,55+,56+,57+,58-,59+,60-,61-,65+,66+/m0/s1"",InChI,1D,N,Y
+2764865,47766,LVNGJLRDBYCPGB-LDLOPFEMSA-N,InChIKey,1D,N,Y
+2764864,47766,""InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1"",InChI,1D,N,Y
+2764866,47766,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2764869,47768,CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2764867,47768,""InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)"",InChI,1D,N,Y
+2764868,47768,LVNGJLRDBYCPGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764870,47772,GZIFEOYASATJEH-VHFRWLAGSA-N,InChIKey,1D,N,Y
+2764871,47772,""InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1"",InChI,1D,N,Y
+2764872,47772,CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1,SMILES,1D,N,Y
+2764873,47782,SAPNXPWPAUFAJU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764874,47782,CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2764875,47782,""InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3"",InChI,1D,N,Y
+2764877,47794,""InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)"",InChI,1D,N,Y
+2764878,47794,GTTVJFCVXYCPHB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764876,47794,[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12,SMILES,1D,N,Y
+2764879,47807,SUVMJBTUFCVSAD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764880,47807,""InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3"",InChI,1D,N,Y
+2764881,47807,N(=C=S)CCCCS(=O)C,SMILES,1D,N,Y
+2764882,47813,""InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1"",InChI,1D,N,Y
+2764884,47813,ARRIBDAUGOLZSJ-QEEPAQDXSA-N,InChIKey,1D,N,Y
+2764883,47813,[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O,SMILES,1D,N,Y
+2764885,47835,HEFNNWSXXWATRW-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2764886,47835,CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O,SMILES,1D,N,Y
+2764887,47835,""InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1"",InChI,1D,N,Y
+2764890,47841,CC#[N+][O-],SMILES,1D,N,Y
+2764889,47841,PFCUZDIEKKTHCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764888,47841,InChI=1S/C2H3NO/c1-2-3-4/h1H3,InChI,1D,N,Y
+2764891,47855,RWRIWBAIICGTTQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764892,47855,[H]C([H])(F)F,SMILES,1D,N,Y
+2764893,47855,InChI=1S/CH2F2/c2-1-3/h1H2,InChI,1D,N,Y
+2764895,47861,CIFGGXCWBKFDEW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764896,47861,[O-][F+][O-],SMILES,1D,N,Y
+2764894,47861,InChI=1S/FO2/c2-1-3/q-1,InChI,1D,N,Y
+2764897,47872,PMNLUUOXGOOLSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764899,47872,CC(S)C(O)=O,SMILES,1D,N,Y
+2764898,47872,""InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)"",InChI,1D,N,Y
+2764900,47873,PMNLUUOXGOOLSP-REOHCLBHSA-N,InChIKey,1D,N,Y
+2765743,51855,""InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2"",InChI,1D,N,Y
+2765741,51855,ZJRCIQAMTAINCB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765742,51855,O=C(CC#N)c1ccccc1,SMILES,1D,N,Y
+2765746,51857,DUGOZIWVEXMGBE-STQMWFEESA-N,InChIKey,1D,N,Y
+2765744,51857,""InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1"",InChI,1D,N,Y
+2765745,51857,COC(=O)[C@H]([C@@H]1CCCCN1)c1ccccc1,SMILES,1D,N,Y
+2765747,51865,InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H,InChI,1D,N,Y
+2765748,51865,[O-][N+](=Nc1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2765749,51865,GAUZCKBSTZFWCT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765750,51889,""InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)"",InChI,1D,N,Y
+2765752,51889,OC(=O)CC#N,SMILES,1D,N,Y
+2765751,51889,MLIREBYILWEBDM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765754,51903,DEGAKNSWVGKMLS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765753,51903,OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O,SMILES,1D,N,Y
+2765755,51903,""InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)"",InChI,1D,N,Y
+2765758,51905,""InChI=1S/C35H42BF2N5O13/c1-23(44)51-20-54-33(48)18-41(19-34(49)55-21-52-24(2)45)31(35(50)56-22-53-25(3)46)8-4-5-15-40-32(47)14-12-26-9-10-27-17-28-11-13-30(29-7-6-16-39-29)43(28)36(37,38)42(26)27/h6-7,9-11,13,16-17,31,39H,4-5,8,12,14-15,18-22H2,1-3H3,(H,40,47)"",InChI,1D,N,Y
+2765757,51905,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O,SMILES,1D,N,Y
+2765756,51905,WFHBUNFOPLJWOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765759,51909,MPPQGYCZBNURDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765761,51909,""InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3"",InChI,1D,N,Y
+2765760,51909,CCC(=O)c1ccc2cc(ccc2c1)N(C)C,SMILES,1D,N,Y
+2765764,51918,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O,SMILES,1D,N,Y
+2765762,51918,""InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1"",InChI,1D,N,Y
+2765763,51918,GPXLMGHLHQJAGZ-JTDSTZFVSA-M,InChIKey,1D,N,Y
+2765765,51928,""InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3"",InChI,1D,N,Y
+2765767,51928,COC(=O)CC#N,SMILES,1D,N,Y
+2765766,51928,ANGDWNBGPBMQHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765770,51938,""InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3"",InChI,1D,N,Y
+2765768,51938,AFYCEAFSNDLKSX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765769,51938,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,SMILES,1D,N,Y
+2765771,51955,ONFSXJMYWBTTBC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765773,51955,[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2765772,51955,""InChI=1S/C40H50N2O6S/c1-10-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(48-34)38(3,4)5)15-14-16-35-40(8,9)31-22-28(49(45,46)47)18-19-32(31)41(35)20-13-11-12-17-37(43)44/h14-16,18-19,21-25H,10-13,17,20H2,1-9H3,(H-,43,44,45,46,47)"",InChI,1D,N,Y
+2765774,51964,NS(O)=N,SMILES,1D,N,Y
+2765775,51964,YUHCDOWGHUWBIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765776,51964,""InChI=1S/H4N2OS/c1-4(2)3/h(H4,1,2,3)"",InChI,1D,N,Y
+2765779,51968,""InChI=1S/C43H48N2O12S3.2Na/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50;;/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56);;/q;2*+1/p-2"",InChI,1D,N,Y
+2765777,51968,RTIKQAMRCSZEHP-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765778,51968,[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2765780,51969,[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2765781,51969,""InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3"",InChI,1D,N,Y
+2765782,51969,CGUPDXLATUWRRL-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2765783,51981,FFDQNEOZIUXQBT-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765784,51981,""InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2"",InChI,1D,N,Y
+2765785,51981,[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C,SMILES,1D,N,Y
+2765786,52004,PLHHGVSUNRYQLJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765788,52004,CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O,SMILES,1D,N,Y
+2765787,52004,""InChI=1S/C35H35N3O8S/c1-34(2)23-15-19(16-31(41)46-38-29(39)9-10-30(38)40)5-7-25(23)36-13-11-27-21(32(34)36)18-22-28(45-27)12-14-37-26-8-6-20(47(42,43)44)17-24(26)35(3,4)33(22)37/h5-8,15,17-18,27-28H,9-14,16H2,1-4H3"",InChI,1D,N,Y
+2765790,52011,[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N,SMILES,1D,N,Y
+2765789,52011,YLYPIBBGWLKELC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765791,52011,""InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3"",InChI,1D,N,Y
+2766565,58166,C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2766566,58166,PUBYMNIINUUJLL-JOCQNMFKSA-L,InChIKey,1D,N,Y
+2766567,58175,""InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2766568,58175,C[NH2+][C@@H](C)C([O-])=O,SMILES,1D,N,Y
+2766569,58175,GDFAOVXKHJXLEI-VKHMYHEASA-N,InChIKey,1D,N,Y
+2766570,58176,""InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1"",InChI,1D,N,Y
+2766572,58176,O\N=C(/[S-])Cc1ccccc1,SMILES,1D,N,Y
+2766571,58176,IHTJGIKQNHDTSX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766574,58181,""InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1"",InChI,1D,N,Y
+2766575,58181,OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766573,58181,GVRIYIMNJGULCZ-ZMKUSUEASA-M,InChIKey,1D,N,Y
+2766578,58190,""InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1"",InChI,1D,N,Y
+2766577,58190,[NH3+]CCOP([O-])([O-])=O,SMILES,1D,N,Y
+2766576,58190,SUHOOTKUPISOBE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766580,58193,[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21,SMILES,1D,N,Y
+2766579,58193,""InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1"",InChI,1D,N,Y
+2766581,58193,XBAMJZTXGWPTRM-NTXHKPOFSA-O,InChIKey,1D,N,Y
+2766582,58200,ONXPDKGXOOORHB-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2766583,58200,""InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1"",InChI,1D,N,Y
+2766584,58200,CNC(=O)CC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766586,58201,SXDXRJZUAJBNFL-XKSSXDPKSA-M,InChIKey,1D,N,Y
+2766587,58201,""InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1"",InChI,1D,N,Y
+2766585,58201,Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,SMILES,1D,N,Y
+2766590,58203,[O-]C(=O)c1ccccc1C=O,SMILES,1D,N,Y
+2766589,58203,DYNFCHNNOHNJFG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766588,58203,""InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1"",InChI,1D,N,Y
+2766592,58224,""InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1"",InChI,1D,N,Y
+2766591,58224,C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766593,58224,LQEBEXMHBLQMDB-GDJBGNAASA-L,InChIKey,1D,N,Y
+2766594,58238,COc1ccn(C)c(=O)c1C([O-])=O,SMILES,1D,N,Y
+2766595,58238,""InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1"",InChI,1D,N,Y
+2766596,58238,RYHGOZKWYMCMKG-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766598,58248,[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766599,58248,""InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1"",InChI,1D,N,Y
+2766597,58248,XOHUEYCVLUUEJJ-UWTATZPHSA-I,InChIKey,1D,N,Y
+2766601,58253,Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1,SMILES,1D,N,Y
+2766600,58253,WZRCQWQRFZITDX-AWEZNQCLSA-O,InChIKey,1D,N,Y
+2766602,58253,""InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1"",InChI,1D,N,Y
+2766604,58268,CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O,SMILES,1D,N,Y
+2766603,58268,""InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1"",InChI,1D,N,Y
+2766605,58268,DZOGQXKQLXAPND-GWOJABOKSA-K,InChIKey,1D,N,Y
+2766607,58270,WXNXCEHXYPACJF-ZETCQYMHSA-M,InChIKey,1D,N,Y
+2766606,58270,""InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1"",InChI,1D,N,Y
+2766608,58270,CC(C)C[C@H](NC(C)=O)C([O-])=O,SMILES,1D,N,Y
+2766610,58272,O[C@H](COP([O-])([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766611,58272,OSJPPGNTCRNQQC-UWTATZPHSA-K,InChIKey,1D,N,Y
+2766609,58272,""InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1"",InChI,1D,N,Y
+2766613,58273,O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O,SMILES,1D,N,Y
+2766612,58273,PPQRONHOSHZGFQ-LMVFSUKVSA-L,InChIKey,1D,N,Y
+2766614,58273,""InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1"",InChI,1D,N,Y
+2766615,58278,HFYBTHCYPKEDQQ-RITPCOANSA-L,InChIKey,1D,N,Y
+2766617,58278,O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1,SMILES,1D,N,Y
+2766616,58278,""InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1"",InChI,1D,N,Y
+2766618,58307,""InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1"",InChI,1D,N,Y
+2766619,58307,YPZRHBJKEMOYQH-UYBVJOGSSA-L,InChIKey,1D,N,Y
+2766620,58307,Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C,SMILES,1D,N,Y
+2767313,61052,[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2767315,61052,""InChI=1S/C28H48N2O27S2.2Na/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48;;/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+;;/m1../s1"",InChI,1D,N,Y
+2767317,61061,CC(=O)CNCCCCC(N)C(O)=O,SMILES,1D,N,Y
+2767318,61061,""InChI=1S/C9H18N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h8,11H,2-6,10H2,1H3,(H,13,14)"",InChI,1D,N,Y
+2767316,61061,HHNPKRUVIGOOII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767320,61064,""InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1"",InChI,1D,N,Y
+2767319,61064,N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O,SMILES,1D,N,Y
+2767321,61064,PZZHRSVBHRVIMI-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2767322,104120,GSLDEZOOOSBFGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767324,104120,C=C1CCOC1=O,SMILES,1D,N,Y
+2767323,104120,InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2,InChI,1D,N,Y
+2767327,104585,""InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)"",InChI,1D,N,Y
+2767325,104585,OC(=O)C1CSC(=N1)c1ccccc1O,SMILES,1D,N,Y
+2767326,104585,CECDPVOEINSAQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767329,115196,YEDUAINPPJYDJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767330,115196,Oc1nc2ccccc2s1,SMILES,1D,N,Y
+2767328,115196,""InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)"",InChI,1D,N,Y
+2767331,128458,[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O,SMILES,1D,N,Y
+2767333,128458,""InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2"",InChI,1D,N,Y
+2767332,128458,VLARUOGDXDTHEH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2767336,135511,""InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1"",InChI,1D,N,Y
+2767335,135511,QEHOIJJIZXRMAN-QZQSLCQPSA-N,InChIKey,1D,N,Y
+2767334,135511,CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12,SMILES,1D,N,Y
+2767339,136519,CCCCN=C=O,SMILES,1D,N,Y
+2767338,136519,HNHVTXYLRVGMHD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767337,136519,""InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3"",InChI,1D,N,Y
+2767340,142290,OTBXOEAOVRKTNQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767341,142290,""InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)"",InChI,1D,N,Y
+2767342,142290,Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl,SMILES,1D,N,Y
+2767343,148332,O[C@@H]1CO[C@H]([C@@H]1O)n1c(Cl)nc2cc(Cl)c(Cl)cc12,SMILES,1D,N,Y
+2767345,148332,""InChI=1S/C11H9Cl3N2O3/c12-4-1-6-7(2-5(4)13)16(11(14)15-6)10-9(18)8(17)3-19-10/h1-2,8-10,17-18H,3H2/t8-,9-,10-/m1/s1"",InChI,1D,N,Y
+2767344,148332,NTRQBZYSNNMYPH-OPRDCNLKSA-N,InChIKey,1D,N,Y
+2767346,156095,CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12,SMILES,1D,N,Y
+2767347,156095,""InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-"",InChI,1D,N,Y
+2767348,156095,DYLGFOYVTXJFJP-MYYYXRDXSA-N,InChIKey,1D,N,Y
+2767349,160246,""InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3"",InChI,1D,N,Y
+2767350,160246,RMMXTBMQSGEXHJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767351,160246,CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O,SMILES,1D,N,Y
+2767353,182290,CJKRXEBLWJVYJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767354,182290,""InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3"",InChI,1D,N,Y
+2767352,182290,CCNCCNCC,SMILES,1D,N,Y
+2767356,189669,""InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3"",InChI,1D,N,Y
+2767357,189669,YMHOBZXQZVXHBM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767355,189669,COc1cc(CCN)c(OC)cc1Br,SMILES,1D,N,Y
+2767358,196991,VPAWVRUHMJVRHU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767359,196991,OOC1CCOP(=O)(N1)N(CCCl)CCCl,SMILES,1D,N,Y
+2767360,196991,""InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)"",InChI,1D,N,Y
+2767362,207496,XPFVYQJUAUNWIW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767361,207496,""InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2"",InChI,1D,N,Y
+2767363,207496,OCc1ccco1,SMILES,1D,N,Y
+2767364,209807,""InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1"",InChI,1D,N,Y
+2767365,209807,WZOZEZRFJCJXNZ-ZBFHGGJFSA-N,InChIKey,1D,N,Y
+2767366,209807,[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O,SMILES,1D,N,Y
+2767367,213323,LBUJPTNKIBCYBY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767368,213323,""InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2"",InChI,1D,N,Y
+2767369,213323,C1CNc2ccccc2C1,SMILES,1D,N,Y
+2767371,238698,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,SMILES,1D,N,Y
+2767370,238698,HXLAFSUPPDYFEO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767372,238698,""InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3"",InChI,1D,N,Y
+2767375,251412,""InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3"",InChI,1D,N,Y
+2767373,251412,CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12,SMILES,1D,N,Y
+2767374,251412,GJSLOMWRLALDCT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764902,47873,""InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m0/s1"",InChI,1D,N,Y
+2764901,47873,C[C@H](S)C(O)=O,SMILES,1D,N,Y
+2764904,47874,C[C@@H](S)C(O)=O,SMILES,1D,N,Y
+2764905,47874,""InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1"",InChI,1D,N,Y
+2764903,47874,PMNLUUOXGOOLSP-UWTATZPHSA-N,InChIKey,1D,N,Y
+2764906,47875,""InChI=1S/CBr4/c2-1(3,4)5"",InChI,1D,N,Y
+2764908,47875,HJUGFYREWKUQJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764907,47875,BrC(Br)(Br)Br,SMILES,1D,N,Y
+2764911,47889,""InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2764910,47889,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO,SMILES,1D,N,Y
+2764909,47889,KDXQRWCHLWOYTA-YENSXTRCSA-N,InChIKey,1D,N,Y
+2764913,47890,[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO,SMILES,1D,N,Y
+2764914,47890,SNIXVWCOGOOOGH-UAHQIDPDSA-N,InChIKey,1D,N,Y
+2764912,47890,""InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1"",InChI,1D,N,Y
+2764915,47903,""InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1"",InChI,1D,N,Y
+2764916,47903,OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2764917,47903,AEMOLEFTQBMNLQ-HNFCZKTMSA-N,InChIKey,1D,N,Y
+2764920,47904,""InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-"",InChI,1D,N,Y
+2764918,47904,OC(=O)CC(=O)CC(=O)\C=C/C(O)=O,SMILES,1D,N,Y
+2764919,47904,GACSIVHAIFQKTC-UPHRSURJSA-N,InChIKey,1D,N,Y
+2764922,47921,Oc1ccccc1\C=C/C([O-])=O,SMILES,1D,N,Y
+2764921,47921,PMOWTIHVNWZYFI-WAYWQWQTSA-M,InChIKey,1D,N,Y
+2764923,47921,""InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-"",InChI,1D,N,Y
+2764924,47940,[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2764925,47940,AZCFLHZUFANAOR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764926,47940,""InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)"",InChI,1D,N,Y
+2764929,47949,PTCIWUZVDIQTOW-SHPLCBCASA-N,InChIKey,1D,N,Y
+2764927,47949,OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2764928,47949,""InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1"",InChI,1D,N,Y
+2764930,47989,[*]\C([*])=C(\[*])N([*])[*],SMILES,1D,N,Y
+2764932,47991,""InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1"",InChI,1D,N,Y
+2764933,47991,IDBRDXGJPFCEFF-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2764931,47991,ON(O)[C@@H](Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2764936,48013,WLSWOWSGPRTMKO-OWOJBTEDSA-N,InChIKey,1D,N,Y
+2764935,48013,NCCCNC\C=C\CN,SMILES,1D,N,Y
+2764934,48013,""InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+"",InChI,1D,N,Y
+2764938,48020,SWAJPHCXKPCPQZ-CQSZACIVSA-N,InChIKey,1D,N,Y
+2764937,48020,Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1,SMILES,1D,N,Y
+2764939,48020,""InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m1/s1"",InChI,1D,N,Y
+2764942,48022,Oc1cccc(c1)C1CC(=O)c2ccccc2O1,SMILES,1D,N,Y
+2764940,48022,""InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2"",InChI,1D,N,Y
+2764941,48022,JVSPTYZZNUXJHN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764944,48068,""InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1"",InChI,1D,N,Y
+2764943,48068,OC(=O)C[C@@H]1OC(=O)C=C1,SMILES,1D,N,Y
+2764945,48068,HPEKPJGPWNSAAV-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2764947,48115,OJJRABFYHOHGGU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764948,48115,[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2764946,48115,InChI=1S/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,InChI,1D,N,Y
+2764950,48125,""InChI=1S/H3O4Si/c1-5(2,3)4/h1-3H/q-1"",InChI,1D,N,Y
+2764949,48125,KPJHDISCEXZBKC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764951,48125,O[Si](O)(O)[O-],SMILES,1D,N,Y
+2764954,48145,InChI=1S/H8O4Si4/c1-5-2-7-4-8-3-6-1/h5-8H2,InChI,1D,N,Y
+2764953,48145,[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1,SMILES,1D,N,Y
+2765793,52024,[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2765792,52024,YPGZWUVVEWKKDQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765794,52024,""InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2765796,52030,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O,SMILES,1D,N,Y
+2765797,52030,""InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1"",InChI,1D,N,Y
+2765795,52030,DGABKXLVXPYZII-PLYQRAMGSA-N,InChIKey,1D,N,Y
+2765798,52031,""InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1"",InChI,1D,N,Y
+2765800,52031,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O,SMILES,1D,N,Y
+2765799,52031,GLYPHOJMMLQNJQ-GYPHWSFCSA-N,InChIKey,1D,N,Y
+2765801,52032,[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2765803,52032,GFZPJHFJZGRWMQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765802,52032,""InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2765805,52039,PDKDKIZVZVKGTP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765806,52039,""InChI=1S/C25H30N2O7S/c1-2-27(13-5-3-4-7-24(28)29)21-9-8-20-17-22(25(30)34-23(20)18-21)19-10-14-26(15-11-19)12-6-16-35(31,32)33/h8-11,14-15,17-18H,2-7,12-13,16H2,1H3,(H-,28,29,31,32,33)"",InChI,1D,N,Y
+2765804,52039,CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1,SMILES,1D,N,Y
+2765808,52077,VZUVCAGXYLMFEC-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765809,52077,""InChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2765807,52077,[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC,SMILES,1D,N,Y
+2765810,52079,CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O,SMILES,1D,N,Y
+2765811,52079,""InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)"",InChI,1D,N,Y
+2765812,52079,FZLJPEPAYPUMMR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765815,52081,[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O,SMILES,1D,N,Y
+2765814,52081,ZIBFFCSCYSYOAN-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2765813,52081,""InChI=1S/C28H27N3O14.5K/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39;;;;;/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;;/q;5*+1/p-5"",InChI,1D,N,Y
+2765817,52110,VLLFXWZDQHOGLC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765816,52110,""InChI=1S/C24H28N2O2/c1-2-6-20-19(5-1)23(17-25-9-13-27-14-10-25)21-7-3-4-8-22(21)24(20)18-26-11-15-28-16-12-26/h1-8H,9-18H2"",InChI,1D,N,Y
+2765818,52110,C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12,SMILES,1D,N,Y
+2765821,52114,NQNIIYOBGWAPDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765820,52114,CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12,SMILES,1D,N,Y
+2765819,52114,""InChI=1S/C24H34N4/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23/h5-12,25-26H,13-18H2,1-4H3"",InChI,1D,N,Y
+2765822,52115,XREPHSYKOHUZPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765824,52115,Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12,SMILES,1D,N,Y
+2765823,52115,""InChI=1S/C24H34N4.4ClH/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23;;;;/h5-12,25-26H,13-18H2,1-4H3;4*1H"",InChI,1D,N,Y
+2765825,52134,VDUVBBMAXXHEQP-SLINCCQESA-M,InChIKey,1D,N,Y
+2765827,52134,""InChI=1S/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1"",InChI,1D,N,Y
+2765826,52134,[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2765832,52141,Oc1c(O)c(=O)c1=O,SMILES,1D,N,Y
+2765831,52141,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,InChI,1D,N,Y
+2765833,52141,PWEBUXCTKOWPCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765834,52142,C1(=C(C(=C(C=2C(C(=C(OC12)C3=C(C(=C(C(=C3*)*)*)*)*)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)CO)=O)*)*)*)*,SMILES,1D,N,Y
+2765837,52158,SUIPVTCEECPFIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765835,52158,""InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3"",InChI,1D,N,Y
+2765836,52158,Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O,SMILES,1D,N,Y
+2765838,52160,[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2765839,52160,MFDFERRIHVXMIY-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2765840,52160,""InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1"",InChI,1D,N,Y
+2765841,52164,PXAWBBITGJLNFP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765843,52164,""InChI=1S/C20H20N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12H,3-4,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2765842,52164,[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1,SMILES,1D,N,Y
+2766622,58311,C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)[O-])(=O)[O-],SMILES,1D,N,Y
+2766623,58311,HHPOUCCVONEPRK-JBSYKWBFSA-L,InChIKey,1D,N,Y
+2766621,58311,""InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t6-,7-,9-,10-,11-/m1/s1"",InChI,1D,N,Y
+2766624,58320,BCDGQXUMWHRQCB-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766625,58320,CC(=O)C[NH3+],SMILES,1D,N,Y
+2766626,58320,""InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1"",InChI,1D,N,Y
+2766628,58321,[H]C(=O)CCC[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766627,58321,GFXYTQPNNXGICT-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2766629,58321,""InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2766630,58324,""InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2"",InChI,1D,N,Y
+2766632,58324,CC(=O)NCCC[NH2+]CCCC[NH3+],SMILES,1D,N,Y
+2766631,58324,MQTAVJHICJWXBR-UHFFFAOYSA-P,InChIKey,1D,N,Y
+2766633,58349,""InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1"",InChI,1D,N,Y
+2766634,58349,XJLXINKUBYWONI-NNYOXOHSSA-K,InChIKey,1D,N,Y
+2766635,58349,NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766638,58351,""InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1"",InChI,1D,N,Y
+2766636,58351,C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O,SMILES,1D,N,Y
+2766637,58351,KWIZRXMMFRBUML-AHGFGAHVSA-F,InChIKey,1D,N,Y
+2766640,58374,[H]C(=O)CC[NH3+],SMILES,1D,N,Y
+2766641,58374,""InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1"",InChI,1D,N,Y
+2766639,58374,PCXDJQZLDDHMGX-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766642,58396,CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766643,58396,KDHHWXGBNUCREU-HOTGVXAUSA-K,InChIKey,1D,N,Y
+2766644,58396,""InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1"",InChI,1D,N,Y
+2766647,58401,INAPMGSXUVUWAF-PTQMNWPWSA-L,InChIKey,1D,N,Y
+2766646,58401,""InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1"",InChI,1D,N,Y
+2766645,58401,O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766649,58402,[O-]C(=O)[C@@H]1CCC(=O)N1,SMILES,1D,N,Y
+2766648,58402,ODHCTXKNWHHXJC-VKHMYHEASA-M,InChIKey,1D,N,Y
+2766650,58402,""InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1"",InChI,1D,N,Y
+2766652,58405,NTXGVHCCXVHYCL-NTDVEAECSA-K,InChIKey,1D,N,Y
+2766651,58405,""InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-"",InChI,1D,N,Y
+2766653,58405,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766656,58410,CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1,SMILES,1D,N,Y
+2766655,58410,""InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2766654,58410,CNGNJOBQFRZLRY-TYHXJLICSA-J,InChIKey,1D,N,Y
+2766657,58411,""InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1"",InChI,1D,N,Y
+2766659,58411,OBGQLHXSMIBYLN-PWSUYJOCSA-J,InChIKey,1D,N,Y
+2766658,58411,C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCSSCCS([O-])(=O)=O)C([O-])=O,SMILES,1D,N,Y
+2766660,58417,COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O,SMILES,1D,N,Y
+2766662,58417,YFPCPZJYSKOLNK-NSCWJZNLSA-M,InChIKey,1D,N,Y
+2766661,58417,""InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+"",InChI,1D,N,Y
+2766665,58418,CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766663,58418,""InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+"",InChI,1D,N,Y
+2767096,59954,""InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1"",InChI,1D,N,Y
+2767097,59954,TVLSMEPJGATPGK-CGKOVJDHSA-N,InChIKey,1D,N,Y
+2767098,59954,O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](O[C@@H](O)[C@@H]([C@H]2O)NC(=O)C)CO,SMILES,1D,N,Y
+2767101,59957,[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2767100,59957,""InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1"",InChI,1D,N,Y
+2767099,59957,LMTGTTLGDUACSJ-NNPWBXLPSA-J,InChIKey,1D,N,Y
+2767102,59974,*C(OC(COP(OP([O-])(=O)[O-])(=O)[O-])COC(*)=O)=O,SMILES,1D,N,Y
+2767105,59994,MXAFDFDAIFZFET-JAKHPNLRSA-N,InChIKey,1D,N,Y
+2767104,59994,""InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23+,24+,25+,26-,27-/m1/s1"",InChI,1D,N,Y
+2767103,59994,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2767106,59998,OP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O,SMILES,1D,N,Y
+2767109,60025,""InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15-"",InChI,1D,N,Y
+2767108,60025,CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O,SMILES,1D,N,Y
+2767107,60025,XGTCGDUVXWLURC-FZNBEQTOSA-M,InChIKey,1D,N,Y
+2767111,60045,""InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1"",InChI,1D,N,Y
+2767112,60045,ARSRJFRKVXALTF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2767110,60045,Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1,SMILES,1D,N,Y
+2767113,60048,""InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1"",InChI,1D,N,Y
+2767115,60048,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2767114,60048,IFYOHQQBIKDHFT-ASZXTAQUSA-N,InChIKey,1D,N,Y
+2767116,60061,CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O,SMILES,1D,N,Y
+2767118,60061,VHHGJROBFDFFAE-QTESGACZSA-F,InChIKey,1D,N,Y
+2767117,60061,""InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1"",InChI,1D,N,Y
+2767119,60065,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O,SMILES,1D,N,Y
+2767122,60072,[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O,SMILES,1D,N,Y
+2767120,60072,""InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+"",InChI,1D,N,Y
+2767121,60072,SNFOERUNNSHUGP-ZXZARUISSA-N,InChIKey,1D,N,Y
+2767123,60079,[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2767124,60080,""InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p+1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1"",InChI,1D,N,Y
+2767125,60080,KFNFRHMHJQINPB-GHXCTMGLSA-O,InChIKey,1D,N,Y
+2767126,60080,[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O,SMILES,1D,N,Y
+2767127,60087,""InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1"",InChI,1D,N,Y
+2767129,60087,RKDFGWAXBBGKMR-APPZFPTMSA-M,InChIKey,1D,N,Y
+2767128,60087,O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O,SMILES,1D,N,Y
+2767130,60090,C1(=C(C(=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3*)*)*)*)*)*)O)*,SMILES,1D,N,Y
+2767133,60092,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O,SMILES,1D,N,Y
+2767132,60092,""InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1"",InChI,1D,N,Y
+2767131,60092,AKFSXZFFUZRYPP-FJUFGMPQSA-M,InChIKey,1D,N,Y
+2767134,60107,FQWRAVYMZULPNK-BYPYZUCNSA-O,InChIKey,1D,N,Y
+2767136,60107,""InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1"",InChI,1D,N,Y
+2767135,60107,[NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O,SMILES,1D,N,Y
+2767138,60109,""InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m1/s1"",InChI,1D,N,Y
+2767139,60109,AEUBLTTWYCDTGM-APPZFPTMSA-M,InChIKey,1D,N,Y
+2767137,60109,[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O,SMILES,1D,N,Y
+2767142,60120,[O-]C(=O)[C@@H]1CCC[NH2+]C1,SMILES,1D,N,Y
+2767141,60120,XJLSEXAGTJCILF-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2767140,60120,""InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1"",InChI,1D,N,Y
+2764952,48145,DDJSWKLBKSLAAZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764956,48201,[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O,SMILES,1D,N,Y
+2764955,48201,AVCPRTNVVRPELB-YRUZYCQGSA-N,InChIKey,1D,N,Y
+2764957,48201,""InChI=1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1"",InChI,1D,N,Y
+2764960,48215,C[C@@]1(O)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O,SMILES,1D,N,Y
+2764959,48215,JICRGPYPFORQJA-MLHJIOFPSA-N,InChIKey,1D,N,Y
+2764958,48215,""InChI=1S/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18-/m0/s1"",InChI,1D,N,Y
+2764961,48242,QDOXWKRWXJOMAK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764962,48242,O=[Cr]O[Cr]=O,SMILES,1D,N,Y
+2764963,48242,InChI=1S/2Cr.3O,InChI,1D,N,Y
+2764966,48248,YIKSCQDJHCMVMK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764965,48248,""InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)"",InChI,1D,N,Y
+2764964,48248,NC(=O)C(N)=O,SMILES,1D,N,Y
+2764969,48286,""InChI=1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3"",InChI,1D,N,Y
+2764967,48286,ZRVAAGAZUWXRIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764968,48286,CC(C)N(CCc1c[nH]c2ccccc12)C(C)C,SMILES,1D,N,Y
+2764970,48290,""InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1"",InChI,1D,N,Y
+2764971,48290,CSRZVBCXQYEYKY-UWTATZPHSA-N,InChIKey,1D,N,Y
+2764972,48290,C[C@@H](OS(O)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2764973,48291,O[C@@H](CS(O)(=O)=O)C(O)=O,SMILES,1D,N,Y
+2764974,48291,CQQGIWJSICOUON-REOHCLBHSA-N,InChIKey,1D,N,Y
+2764975,48291,""InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1"",InChI,1D,N,Y
+2764976,48310,OCC(O)C(O)(CO)CO,SMILES,1D,N,Y
+2764977,48310,SDXWEZQDLHNYFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764978,48310,""InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2"",InChI,1D,N,Y
+2764979,48312,[H][N+]1(CCO)CCCC1,SMILES,1D,N,Y
+2764980,48312,""InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1"",InChI,1D,N,Y
+2764981,48312,XBRDBODLCHKXHI-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2764984,48317,CCC(C)(CCCC(C)C=O)OC,SMILES,1D,N,Y
+2764982,48317,XMLIBBMPASIZBW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764983,48317,""InChI=1S/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3"",InChI,1D,N,Y
+2764986,48347,ICUTUKXCWQYESQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764987,48347,""InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)"",InChI,1D,N,Y
+2764985,48347,Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,SMILES,1D,N,Y
+2764990,48372,""InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H"",InChI,1D,N,Y
+2764989,48372,HSMPSHPWCOOUJH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2764988,48372,[NH]c1ccccc1,SMILES,1D,N,Y
+2764993,48398,IEGUQQKIFBYXLG-CDIXLCFRSA-N,InChIKey,1D,N,Y
+2764992,48398,CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C,SMILES,1D,N,Y
+2764991,48398,""InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1"",InChI,1D,N,Y
+2764996,48415,IEAITYAVTPYWHR-HRYNPVEISA-N,InChIKey,1D,N,Y
+2764995,48415,CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\C)=C\CCC(C)C,SMILES,1D,N,Y
+2764994,48415,""InChI=1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1"",InChI,1D,N,Y
+2764999,48416,""InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)"",InChI,1D,N,Y
+2764998,48416,CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O,SMILES,1D,N,Y
+2764997,48416,VTRAEEWXHOVJFV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765001,48426,OIXUJRCCNNHWFI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765002,48426,C1CCOOC1,SMILES,1D,N,Y
+2765000,48426,InChI=1S/C4H8O2/c1-2-4-6-5-3-1/h1-4H2,InChI,1D,N,Y
+2765004,48431,[H]C(O)=N,SMILES,1D,N,Y
+2765005,48431,""InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)"",InChI,1D,N,Y
+2765003,48431,ZHNUHDYFZUAESO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765008,48454,c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2,SMILES,1D,N,Y
+2765006,48454,BAHMOGUQNNDZRT-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765007,48454,""InChI=1S/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-8H,1-5H2,(H,17,18,19)/q+1;/p-1"",InChI,1D,N,Y
+2765011,48456,c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O,SMILES,1D,N,Y
+2765009,48456,""InChI=1S/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-9,15H,1-5H2,(H,17,18,19)/q+1;/p-1"",InChI,1D,N,Y
+2765010,48456,MKWXXVNEIXBTMB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765014,48475,PWAIQNUMCYWKDB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765013,48475,COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2765012,48475,""InChI=1S/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3"",InChI,1D,N,Y
+2765016,48490,Oc1ccc2nc(O)ccc2c1,SMILES,1D,N,Y
+2765015,48490,AQLYZDRHNHZHIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765017,48490,""InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)"",InChI,1D,N,Y
+2765018,48491,COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C,SMILES,1D,N,Y
+2765844,52173,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C,SMILES,1D,N,Y
+2765846,52173,""InChI=1S/C42H64N2.2C16H18N2O5S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1"",InChI,1D,N,Y
+2765845,52173,IJXFBPWHGGIUAV-YQUITFMISA-N,InChIKey,1D,N,Y
+2765848,52195,""InChI=1S/C22H24N3O.ClHO4/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21;2-1(3,4)5/h7-13,23H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1"",InChI,1D,N,Y
+2765849,52195,GHTWDWCFRFTBRB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765847,52195,[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12,SMILES,1D,N,Y
+2765852,52222,""InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1"",InChI,1D,N,Y
+2765851,52222,OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2765850,52222,XKJVEVRQMLKSMO-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2765853,52224,OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2765855,52230,InChI=1S/Sn/i1+0,InChI,1D,N,Y
+2765856,52230,[119Sn],SMILES,1D,N,Y
+2765854,52230,ATJFFYVFTNAWJD-IGMARMGPSA-N,InChIKey,1D,N,Y
+2765857,52234,[117Sn],SMILES,1D,N,Y
+2765858,52234,ATJFFYVFTNAWJD-YPZZEJLDSA-N,InChIKey,1D,N,Y
+2765859,52234,InChI=1S/Sn/i1-2,InChI,1D,N,Y
+2765861,52238,CZQJZBNARVNSLQ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765862,52238,[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1,SMILES,1D,N,Y
+2765860,52238,""InChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2765863,52243,""InChI=1S/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;"",InChI,1D,N,Y
+2765864,52243,WAODGUVBNLMTSF-XTPDIVBZSA-N,InChIKey,1D,N,Y
+2765865,52243,CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Pt]3(n14)n1c(=C2)c(CC)c(CC)c1=C6,SMILES,1D,N,Y
+2765867,52251,""InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1"",InChI,1D,N,Y
+2765866,52251,ZHNFLHYOFXQIOW-LPYZJUEESA-N,InChIKey,1D,N,Y
+2765868,52251,[H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12,SMILES,1D,N,Y
+2765870,52261,""InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2"",InChI,1D,N,Y
+2765869,52261,AZJPTIGZZTZIDR-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765871,52261,[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12,SMILES,1D,N,Y
+2765874,52262,COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O,SMILES,1D,N,Y
+2765872,52262,UGJCNRLBGKEGEH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765873,52262,""InChI=1S/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)"",InChI,1D,N,Y
+2765875,52267,C1(=C(C(=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C(=C3*)*)*)*)*)*)O)*,SMILES,1D,N,Y
+2765878,52274,""InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)"",InChI,1D,N,Y
+2765877,52274,COIVODZMVVUETJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765876,52274,OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O,SMILES,1D,N,Y
+2765881,52282,ABZLKHKQJHEPAX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765880,52282,CN(C)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(C)C,SMILES,1D,N,Y
+2765879,52282,""InChI=1S/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3"",InChI,1D,N,Y
+2765882,52294,""InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1"",InChI,1D,N,Y
+2765883,52294,OWXBIRAFHWASMS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765884,52294,CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1,SMILES,1D,N,Y
+2765886,52297,[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12,SMILES,1D,N,Y
+2765887,52297,""InChI=1S/C26H31N3S.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2"",InChI,1D,N,Y
+2765885,52297,QHNORJFCVHUPNH-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765888,52309,CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12,SMILES,1D,N,Y
+2765890,52309,GDQXJQSQYMMKRA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765889,52309,""InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)"",InChI,1D,N,Y
+2765892,52310,CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12,SMILES,1D,N,Y
+2765891,52310,XSHQBIXMLULFEV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765893,52310,""InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)"",InChI,1D,N,Y
+2766664,58418,FSCYHDCTHRVSKN-GPLVPVLESA-K,InChIKey,1D,N,Y
+2766666,58438,""InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)"",InChI,1D,N,Y
+2766668,58438,Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1,SMILES,1D,N,Y
+2766667,58438,QNGQHEBFAUOYHC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766670,58442,""InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3"",InChI,1D,N,Y
+2766671,58442,[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O,SMILES,1D,N,Y
+2766669,58442,MMXZSJMASHPLLR-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2766676,58450,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766677,58450,""InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2766675,58450,WWMWAMFHUSTZTA-KQYNXXCUSA-I,InChIKey,1D,N,Y
+2766679,58473,[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45,SMILES,1D,N,Y
+2766678,58473,XYYVYLMBEZUESM-CMKMFDCUSA-O,InChIKey,1D,N,Y
+2766680,58473,""InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1"",InChI,1D,N,Y
+2766681,58496,CC(=O)N[C@H]([*])C([O-])=O,SMILES,1D,N,Y
+2766684,58504,AXZSUSWNAXMBBB-NQYRMHKHSA-L,InChIKey,1D,N,Y
+2766682,58504,CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O,SMILES,1D,N,Y
+2766683,58504,""InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1"",InChI,1D,N,Y
+2766685,58515,WQXNXVUDBPYKBA-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2766687,58515,CC1=[NH+][C@@H](CCN1)C([O-])=O,SMILES,1D,N,Y
+2766686,58515,""InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2766688,58518,CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O,SMILES,1D,N,Y
+2766689,58518,""InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-8/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1"",InChI,1D,N,Y
+2766690,58518,OUPXZNRNMLYOGK-FNFWWFRLSA-F,InChIKey,1D,N,Y
+2766692,58530,C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O,SMILES,1D,N,Y
+2766691,58530,VEGXETMJINRLTH-BOZYPMBZSA-S,InChIKey,1D,N,Y
+2766693,58530,""InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1"",InChI,1D,N,Y
+2766699,58542,OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2766698,58542,""InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1"",InChI,1D,N,Y
+2766697,58542,UZYFNQCWJLIAKE-ZMIZWQJLSA-L,InChIKey,1D,N,Y
+2766700,58547,ON[C@@H](Cc1ccc(O)cc1)C([O-])=O,SMILES,1D,N,Y
+2766702,58547,CNIUEVQJABPUIJ-QMMMGPOBSA-M,InChIKey,1D,N,Y
+2766701,58547,""InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1"",InChI,1D,N,Y
+2766705,58552,""InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1"",InChI,1D,N,Y
+2766704,58552,RLGSXXMFPPOROB-JOYMZIHVSA-R,InChIKey,1D,N,Y
+2766703,58552,C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O,SMILES,1D,N,Y
+2766708,58561,AILJETHLKULYHE-IHDLTXBCSA-G,InChIKey,1D,N,Y
+2766707,58561,""InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1"",InChI,1D,N,Y
+2764253,45389,""InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1"",InChI,1D,N,Y
+2764267,45425,KTVPXOYAKDPRHY-TXICZTDVSA-N,InChIKey,1D,N,Y
+2764266,45425,O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2764268,45425,""InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2764278,45479,CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO,SMILES,1D,N,Y
+2764280,45479,FPIPGXGPPPQFEQ-HWCYFHEPSA-N,InChIKey,1D,N,Y
+2764279,45479,""InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-"",InChI,1D,N,Y
+2765019,48491,""InChI=1S/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)"",InChI,1D,N,Y
+2765021,48522,CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N,SMILES,1D,N,Y
+2765023,48522,SSYCSHKTIOHFEZ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2765022,48522,""InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1"",InChI,1D,N,Y
+2765020,48491,WHGRXJGDURXZBN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765025,48530,UKNNCBXEELDDCU-SUJAAXHWSA-N,InChIKey,1D,N,Y
+2765026,48530,""InChI=1S/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1"",InChI,1D,N,Y
+2765024,48530,[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C,SMILES,1D,N,Y
+2765027,48552,""InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)"",InChI,1D,N,Y
+2765029,48552,CC(c1c[nH]cn1)c1cccc(C)c1C,SMILES,1D,N,Y
+2765028,48552,CUHVIMMYOGQXCV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765032,48569,GAEKPEKOJKCEMS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765031,48569,""InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3"",InChI,1D,N,Y
+2765030,48569,CC1CCC(=O)O1,SMILES,1D,N,Y
+2765035,48570,GAEKPEKOJKCEMS-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2765033,48570,C[C@@H]1CCC(=O)O1,SMILES,1D,N,Y
+2765034,48570,""InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1"",InChI,1D,N,Y
+2765036,48581,TZBDEVBNMSLVKT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765037,48581,""InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2"",InChI,1D,N,Y
+2765038,48581,OC12CC3CC(C1)C(=O)C(C3)C2,SMILES,1D,N,Y
+2765040,48595,GXYLOXCSJFJFKA-IOSLPCCCSA-N,InChIKey,1D,N,Y
+2765039,48595,CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12,SMILES,1D,N,Y
+2765041,48595,""InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1"",InChI,1D,N,Y
+2765042,48600,""InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1"",InChI,1D,N,Y
+2765043,48600,O[As](O)([O-])=O,SMILES,1D,N,Y
+2765044,48600,DJHGAFSJWGLOIV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765045,48602,MVOVUKIZAZCBRK-FYZOBXCZSA-N,InChIKey,1D,N,Y
+2765047,48602,""InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m1./s1"",InChI,1D,N,Y
+2765046,48602,[Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O,SMILES,1D,N,Y
+2765048,48614,Cc1cc(C)c2ccccc2c1,SMILES,1D,N,Y
+2765050,48614,""InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3"",InChI,1D,N,Y
+2765049,48614,QHJMFSMPSZREIF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765051,48624,[O-]C(=O)c1c(Cl)cccc1Cl,SMILES,1D,N,Y
+2765052,48624,MRUDNSFOFOQZDA-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765053,48624,""InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1"",InChI,1D,N,Y
+2765054,48632,""InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3"",InChI,1D,N,Y
+2765056,48632,LRQYSMQNJLZKPS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765055,48632,Cc1ccc2ccc(C)cc2c1,SMILES,1D,N,Y
+2765058,48645,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2765059,48645,LKDRXBCSQODPBY-FSIIMWSLSA-N,InChIKey,1D,N,Y
+2765057,48645,OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2765062,48648,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2765060,48648,RFSUNEUAIZKAJO-FSIIMWSLSA-N,InChIKey,1D,N,Y
+2765061,48648,OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2765065,48649,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1"",InChI,1D,N,Y
+2765063,48649,LKDRXBCSQODPBY-AMVSKUEXSA-N,InChIKey,1D,N,Y
+2765064,48649,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2765066,48673,OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2765068,48673,RFSUNEUAIZKAJO-JGWLITMVSA-N,InChIKey,1D,N,Y
+2765067,48673,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2765069,48677,""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1"",InChI,1D,N,Y
+2765071,48677,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2765070,48677,LKDRXBCSQODPBY-MOJAZDJTSA-N,InChIKey,1D,N,Y
+2765076,48694,SRNBAOJKZYTEEY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765075,48694,""InChI=1S/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3"",InChI,1D,N,Y
+2765077,48694,CC1=CCC(C2=CCC3(CC2)CO3)C1(C)C,SMILES,1D,N,Y
+2765080,48704,DATGBSBEMJWBMW-RKDXNWHRSA-N,InChIKey,1D,N,Y
+2765079,48704,""InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1"",InChI,1D,N,Y
+2765078,48704,[H][C@]12CCCN1CCC[C@@H]2CO,SMILES,1D,N,Y
+2765082,48710,BIWLELKAFXRPDE-KKNUEAKSSA-N,InChIKey,1D,N,Y
+2765083,48710,CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2765081,48710,""InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+"",InChI,1D,N,Y
+2765084,48728,DOMPIYLJQFTRGI-HTIJMCESSA-N,InChIKey,1D,N,Y
+2765086,48728,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C,SMILES,1D,N,Y
+2765895,52318,XKTXMMLYQVPCBO-JJDXWHOQSA-N,InChIKey,1D,N,Y
+2765896,52318,""InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1"",InChI,1D,N,Y
+2765894,52318,[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C,SMILES,1D,N,Y
+2765897,52348,""InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)"",InChI,1D,N,Y
+2765898,52348,CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O,SMILES,1D,N,Y
+2765899,52348,PNPWTPYWWUOMDS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765900,52372,BAZWIFLKHLJIPY-WJYGDXIFSA-N,InChIKey,1D,N,Y
+2765901,52372,""InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)/t41-,42+,43?/m0/s1"",InChI,1D,N,Y
+2765902,52372,CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2765904,52380,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCC,SMILES,1D,N,Y
+2765905,52380,VXMWPGVHCCYQEO-JKUHGSQXSA-N,InChIKey,1D,N,Y
+2765903,52380,""InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,33,35-37,39-40H,4,8-12,15-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,43+,44-/m1/s1"",InChI,1D,N,Y
+2765906,52381,JUPAQFRKPHPXLD-BBECNAHFSA-N,InChIKey,1D,N,Y
+2765908,52381,[H]C(CCCCCCCCCCCCC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2765907,52381,""InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1"",InChI,1D,N,Y
+2765909,52389,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O,SMILES,1D,N,Y
+2765910,52389,GGLAWNOISZYLHT-FICDAWEZSA-N,InChIKey,1D,N,Y
+2765911,52389,""InChI=1S/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1"",InChI,1D,N,Y
+2765914,52401,O=C(COc1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2765913,52401,""InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2"",InChI,1D,N,Y
+2765912,52401,KRSXGTAVHIDVPM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765918,52427,NONJJLVGHLVQQM-JHXYUMNGSA-N,InChIKey,1D,N,Y
+2765920,52427,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2765919,52427,""InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1"",InChI,1D,N,Y
+2765921,52431,O1C2C=Cc3ccccc3C12,SMILES,1D,N,Y
+2765923,52431,XQIJIALOJPIKGX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765922,52431,""InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H"",InChI,1D,N,Y
+2765924,52443,""InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1"",InChI,1D,N,Y
+2765926,52443,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O,SMILES,1D,N,Y
+2765925,52443,CHTTVMDQGBOCME-DNSWDBFXSA-N,InChIKey,1D,N,Y
+2765927,52474,[H]S(=O)(=O)O[*],SMILES,1D,N,Y
+2765930,52517,MXQJQZOSVMJABL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765928,52517,InChI=1S/C8H6BrN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H,InChI,1D,N,Y
+2765929,52517,Brn1ccc2ccccc12,SMILES,1D,N,Y
+2765931,52546,CJAFHDHFNAMRLY-DZSIWSQBSA-N,InChIKey,1D,N,Y
+2765932,52546,Oc1c2ccc(n2)c(O)c2ccc([nH]2)c(O)c2ccc(cc3ccc1[nH]3)n2,SMILES,1D,N,Y
+2765933,52546,""InChI=1S/C20H14N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-9,21,24-27H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+"",InChI,1D,N,Y
+2765934,52603,N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O,SMILES,1D,N,Y
+2765935,52615,[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C=O,SMILES,1D,N,Y
+2765936,52615,""InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1"",InChI,1D,N,Y
+2765937,52615,ZLQSSFNCEUGGJF-BZBPNLPVSA-N,InChIKey,1D,N,Y
+2765939,52626,InChI=1S/Sb/i1+1,InChI,1D,N,Y
+2765940,52626,WATWJIUSRGPENY-OUBTZVSYSA-N,InChIKey,1D,N,Y
+2765938,52626,[123Sb],SMILES,1D,N,Y
+2765941,52658,""InChI=1S/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h3-7,31-32H,1-2H2"",InChI,1D,N,Y
+2765942,52658,WVLHHJGFWORTSI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765943,52658,Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl,SMILES,1D,N,Y
+2765946,52666,MDPLSWUTRXKBKS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766706,58561,C\C1=C2\[NH2+]\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O,SMILES,1D,N,Y
+2766714,58584,""InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2766712,58584,BJRMBXPQAMDCMG-CMJQBAFXSA-M,InChIKey,1D,N,Y
+2766713,58584,[NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766717,58589,WHOMFKWHIQZTHY-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766715,58589,Cc1ncc(COP([O-])([O-])=O)c(CO)c1O,SMILES,1D,N,Y
+2766716,58589,""InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2"",InChI,1D,N,Y
+2766718,58603,KVJWZTLXIROHIL-QDORLFPLSA-J,InChIKey,1D,N,Y
+2766720,58603,""InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1"",InChI,1D,N,Y
+2766719,58603,CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O,SMILES,1D,N,Y
+2766723,58610,O\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2766721,58610,NMMOYDKOFASOBV-HKHZIIAMSA-M,InChIKey,1D,N,Y
+2766722,58610,""InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-1/b21-15-/t14-,16+/m0/s1"",InChI,1D,N,Y
+2766724,58628,""InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+"",InChI,1D,N,Y
+2766726,58628,[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2766725,58628,UPHPWXPNZIOZJL-KXXVROSKSA-A,InChIKey,1D,N,Y
+2766729,58649,BHHWCYHEEOCEOF-YVCZJMBNSA-N,InChIKey,1D,N,Y
+2764312,45644,""InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1"",InChI,1D,N,Y
+2764313,45644,C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O,SMILES,1D,N,Y
+2764311,45644,GQQZXRPXBDJABR-BDZNYNMQSA-N,InChIKey,1D,N,Y
+2764339,45719,WWUZIQQURGPMPG-BXDGKWANSA-N,InChIKey,1D,N,Y
+2764340,45719,CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO,SMILES,1D,N,Y
+2764338,45719,""InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1"",InChI,1D,N,Y
+2765085,48728,""InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2765087,48736,""InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1"",InChI,1D,N,Y
+2765088,48736,MCVJTZAENNGXTM-OYCVBOJLSA-N,InChIKey,1D,N,Y
+2765089,48736,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O,SMILES,1D,N,Y
+2765091,48741,CC(C)C1CCC(=C)C=C1,SMILES,1D,N,Y
+2765090,48741,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3"",InChI,1D,N,Y
+2765092,48741,LFJQCDVYDGGFCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765094,48765,""InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)"",InChI,1D,N,Y
+2765093,48765,OGGXGZAMXPVRFZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765095,48765,C[As](C)(O)=O,SMILES,1D,N,Y
+2765096,48775,WLZRMCYVCSSEQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765098,48775,InChI=1S/Cd/q+2,InChI,1D,N,Y
+2765097,48775,[Cd++],SMILES,1D,N,Y
+2765101,48834,UCVRZTRGVBWBPR-SSGCBCEYSA-N,InChIKey,1D,N,Y
+2765100,48834,""InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2765099,48834,[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2765102,48844,RXZBMPWDPOLZGW-HITVVWEBSA-N,InChIKey,1D,N,Y
+2765104,48844,""InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1"",InChI,1D,N,Y
+2765103,48844,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,SMILES,1D,N,Y
+2765107,48861,OINNEUNVOZHBOX-QIRCYJPOSA-N,InChIKey,1D,N,Y
+2765105,48861,""InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+"",InChI,1D,N,Y
+2765106,48861,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2765108,48926,PIUSLWSYOYFRFR-BQBZGAKWSA-N,InChIKey,1D,N,Y
+2765110,48926,N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2765109,48926,""InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1"",InChI,1D,N,Y
+2765111,48933,CC(C)C1CCC(C)=CC1=O,SMILES,1D,N,Y
+2765112,48933,YSTPAHQEHQSRJD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765113,48933,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3"",InChI,1D,N,Y
+2765115,48936,CC(CO)CCCC(C)(O)CCCC(C)CCC(=O)C(C)CCO,SMILES,1D,N,Y
+2765114,48936,KVWYIWRSDKQRFM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765116,48936,""InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3"",InChI,1D,N,Y
+2765117,48956,PQGCEDQWHSBAJP-SOOFDHNKSA-N,InChIKey,1D,N,Y
+2765118,48956,""InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1"",InChI,1D,N,Y
+2765119,48956,O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2765121,48964,VLSDXINSOMDCBK-FPLPWBNLSA-N,InChIKey,1D,N,Y
+2765120,48964,CN(C)C(=O)\N=N/C(=O)N(C)C,SMILES,1D,N,Y
+2765122,48964,InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7-,InChI,1D,N,Y
+2765124,48966,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-,InChI,1D,N,Y
+2765123,48966,DQFBYFPFKXHELB-QXMHVHEDSA-N,InChIKey,1D,N,Y
+2765125,48966,O=C(c1ccccc1)\C=C/c1ccccc1,SMILES,1D,N,Y
+2765128,48972,WGYFINWERLNPHR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765126,48972,""InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3"",InChI,1D,N,Y
+2765127,48972,COc1cccc(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2765130,48993,GYESAYHWISMZOK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765131,48993,Oc1cccc2ncccc12,SMILES,1D,N,Y
+2765129,48993,""InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H"",InChI,1D,N,Y
+2765133,48994,Oc1ccc2ncccc2c1,SMILES,1D,N,Y
+2765132,48994,OVYWMEWYEJLIER-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765134,48994,""InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H"",InChI,1D,N,Y
+2765136,48996,""InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)"",InChI,1D,N,Y
+2765137,48996,Oc1ccc2[nH]c(=O)ccc2c1,SMILES,1D,N,Y
+2765135,48996,AQLYZDRHNHZHIS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765140,48999,XQXPVVBIMDBYFF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765138,48999,""InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1"",InChI,1D,N,Y
+2765139,48999,Oc1ccc(CC([O-])=O)cc1,SMILES,1D,N,Y
+2765141,49012,""InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1"",InChI,1D,N,Y
+2765142,49012,O[C@@H](C(O)=O)C(=O)C(O)=O,SMILES,1D,N,Y
+2765143,49012,RMHHUKGVZFVHED-PVQJCKRUSA-N,InChIKey,1D,N,Y
+2765144,49014,[H][C@]1(CCCC=N1)C(O)=O,SMILES,1D,N,Y
+2765145,49014,CSDPVAKVEWETFG-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2765146,49014,""InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1"",InChI,1D,N,Y
+2765148,49029,CC(O)=NO,SMILES,1D,N,Y
+2765149,49029,""InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)"",InChI,1D,N,Y
+2765945,52666,""InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)"",InChI,1D,N,Y
+2765944,52666,CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2765948,52670,CCCCCC(=O)NNC(=O)c1ccccc1O,SMILES,1D,N,Y
+2765947,52670,HMTBPVKDEXDZCO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765949,52670,""InChI=1S/C13H18N2O3/c1-2-3-4-9-12(17)14-15-13(18)10-7-5-6-8-11(10)16/h5-8,16H,2-4,9H2,1H3,(H,14,17)(H,15,18)"",InChI,1D,N,Y
+2765952,52677,""InChI=1S/C46H47Cl3N4O14S3.2C6H15N/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56;2*1-4-7(5-2)6-3/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3"",InChI,1D,N,Y
+2765951,52677,UKYXNIZPVRWSAB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765950,52677,CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O,SMILES,1D,N,Y
+2765955,52718,""InChI=1S/C31H34N2O8S2/c1-2-32-25(19-23-21-27(42(36,37)38)14-16-29(23)32)11-7-4-3-5-8-12-26-20-24-22-28(43(39,40)41)15-17-30(24)33(26)18-10-6-9-13-31(34)35/h3-5,7-8,11-12,14-17,21-22H,2,6,9-10,13,18-20H2,1H3,(H2-,34,35,36,37,38,39,40,41)"",InChI,1D,N,Y
+2765953,52718,LOPCOKFMJOYXHI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765954,52718,[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O,SMILES,1D,N,Y
+2765957,52720,[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O,SMILES,1D,N,Y
+2765958,52720,""InChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)"",InChI,1D,N,Y
+2765956,52720,VRQVBVFJEIJSIE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765961,52721,OCVXSFKKWXMYPF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765959,52721,""InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)"",InChI,1D,N,Y
+2765960,52721,Clc1ncc[nH]1,SMILES,1D,N,Y
+2765963,52774,""InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3"",InChI,1D,N,Y
+2765964,52774,TZMFJUDUGYTVRY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765962,52774,CCC(=O)C(C)=O,SMILES,1D,N,Y
+2765965,52787,[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC,SMILES,1D,N,Y
+2765966,52787,FYXWDSGGZAMYFZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765967,52787,""InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1"",InChI,1D,N,Y
+2765969,52813,""InChI=1S/C31H37N2/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2/h9-23H,7-8H2,1-6H3/q+1"",InChI,1D,N,Y
+2765970,52813,[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C,SMILES,1D,N,Y
+2765968,52813,YHNWVIARBYOXLM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765971,52822,ZDIIPKBJLVGAQB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765973,52822,[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O,SMILES,1D,N,Y
+2765972,52822,""InChI=1S/C37H48N2O9S2/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47)/p-1"",InChI,1D,N,Y
+2765976,52827,[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2765974,52827,RKHCUIVOUVDSDS-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765975,52827,""InChI=1S/C36H46N2O9S2/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1"",InChI,1D,N,Y
+2765977,52832,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*],SMILES,1D,N,Y
+2765980,52844,CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12,SMILES,1D,N,Y
+2765978,52844,SQLYYENAJNILOX-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765979,52844,""InChI=1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3/p-1"",InChI,1D,N,Y
+2765981,52857,""InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1"",InChI,1D,N,Y
+2765982,52857,N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2765983,52857,QBOLVLBSUGJHGB-WDSKDSINSA-N,InChIKey,1D,N,Y
+2765986,52869,UMJJHLJWFYINGG-UHFFFAOYSA-I,InChIKey,1D,N,Y
+2765984,52869,[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O,SMILES,1D,N,Y
+2765985,52869,""InChI=1S/C33H22Cl2N2O13/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45)/p-5"",InChI,1D,N,Y
+2765987,52870,WAGQVEJKLAIRPI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765989,52870,CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C,SMILES,1D,N,Y
+2765988,52870,""InChI=1S/C24H24N3S/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h5-16H,1-4H3/q+1"",InChI,1D,N,Y
+2765990,52897,""InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1"",InChI,1D,N,Y
+2766727,58649,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766728,58649,""InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1"",InChI,1D,N,Y
+2766731,58659,CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO,SMILES,1D,N,Y
+2766732,58659,""InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1"",InChI,1D,N,Y
+2766730,58659,RGJSGXNKRWWCOQ-QMEIEYGNSA-M,InChIKey,1D,N,Y
+2766734,58671,XMTCKNXTTXDPJX-REOHCLBHSA-M,InChIKey,1D,N,Y
+2766733,58671,""InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m0/s1"",InChI,1D,N,Y
+2766735,58671,[H]C(=O)[C@H](N)C([O-])=O,SMILES,1D,N,Y
+2766738,58673,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O,SMILES,1D,N,Y
+2766736,58673,OCOLIMYIUOUURJ-TYASJMOZSA-J,InChIKey,1D,N,Y
+2766737,58673,""InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1"",InChI,1D,N,Y
+2766740,58674,""InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1"",InChI,1D,N,Y
+2766739,58674,OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766741,58674,RHKKZBWRNHGJEZ-VRPWFDPXSA-L,InChIKey,1D,N,Y
+2766742,58682,""InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1"",InChI,1D,N,Y
+2766744,58682,C[NH2+]CCCC(=O)c1ccc(O)nc1,SMILES,1D,N,Y
+2766743,58682,UMLOUOBDBGOHHR-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2766746,58693,[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2766747,58693,IXUSDMGLUJZNFO-BXUZGUMPSA-L,InChIKey,1D,N,Y
+2766745,58693,""InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1"",InChI,1D,N,Y
+2766749,58700,HEPUIGACZYVUCD-YZRQSVRMSA-O,InChIKey,1D,N,Y
+2766748,58700,[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766750,58700,""InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1"",InChI,1D,N,Y
+2766751,58734,""InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1"",InChI,1D,N,Y
+2766753,58734,[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O,SMILES,1D,N,Y
+2766752,58734,CNWPIIOQKZNXBB-WBYPBBSPSA-M,InChIKey,1D,N,Y
+2766756,58743,HSGTVFFMFUJNOZ-NFFVJZDFSA-L,InChIKey,1D,N,Y
+2766754,58743,""InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1"",InChI,1D,N,Y
+2766755,58743,CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C,SMILES,1D,N,Y
+2766757,58751,OC[C@@H]1OC(=O)C[C@H]1O,SMILES,1D,N,Y
+2766759,58751,""InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m1/s1"",InChI,1D,N,Y
+2766758,58751,YIXDEYPPAGPYDP-DMTCNVIQSA-N,InChIKey,1D,N,Y
+2766761,58760,XMNMFMYKFRXRFH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766760,58760,""InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1"",InChI,1D,N,Y
+2766762,58760,COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O,SMILES,1D,N,Y
+2766763,58762,""InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1"",InChI,1D,N,Y
+2766765,58762,PLSQMGZYOGSOCE-XINAWCOVSA-L,InChIKey,1D,N,Y
+2766764,58762,Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2766768,58766,O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O,SMILES,1D,N,Y
+2766767,58766,ZCZXOHUILRHRQJ-PWNYCUMCSA-K,InChIKey,1D,N,Y
+2766766,58766,""InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1"",InChI,1D,N,Y
+2766770,58795,CSCCC(=O)C(\[O-])=C\O,SMILES,1D,N,Y
+2766769,58795,CILXJJLQPTUUSS-XQRVVYSFSA-M,InChIKey,1D,N,Y
+2766771,58795,""InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-"",InChI,1D,N,Y
+2766773,58842,""InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1"",InChI,1D,N,Y
+2766774,58842,CGCGAIDHWUSRHO-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766772,58842,CSCCCCCCC(NO)C([O-])=O,SMILES,1D,N,Y
+2766775,58852,HPITTXOWHLWIEK-IWGUZYHVSA-M,InChIKey,1D,N,Y
+2764378,45847,CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1,SMILES,1D,N,Y
+2764377,45847,KARUWQQASOADOA-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2764379,45847,""InChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1"",InChI,1D,N,Y
+2765147,49029,RRUDCFGSUDOHDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765152,49044,CC(C)[C@@H]1CC\C(C)=C\CCC(=C)\C=C\1,SMILES,1D,N,Y
+2765151,49044,GAIBLDCXCZKKJE-RXJOXMPGSA-N,InChIKey,1D,N,Y
+2765150,49044,""InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1"",InChI,1D,N,Y
+2765153,49045,GAIBLDCXCZKKJE-YZJXYJLZSA-N,InChIKey,1D,N,Y
+2765154,49045,CC(C)C1CC\C(C)=C\CCC(=C)\C=C\1,SMILES,1D,N,Y
+2765155,49045,""InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+"",InChI,1D,N,Y
+2765157,49050,NWZYYCVIOKVTII-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765156,49050,""InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)"",InChI,1D,N,Y
+2765158,49050,NC(=O)NC(O)C(O)=O,SMILES,1D,N,Y
+2765161,49086,C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,SMILES,1D,N,Y
+2765160,49086,""InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1"",InChI,1D,N,Y
+2765159,49086,RZZPDXZPRHQOCG-OJAKKHQRSA-O,InChIKey,1D,N,Y
+2765164,49089,""InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1"",InChI,1D,N,Y
+2765162,49089,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2765163,49089,RFSUNEUAIZKAJO-DPYQTVNSSA-N,InChIKey,1D,N,Y
+2765166,49135,AOYNUTHNTBLRMT-SLPGGIOYSA-N,InChIKey,1D,N,Y
+2765167,49135,""InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1"",InChI,1D,N,Y
+2765165,49135,[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2765168,49160,KPQMCAKZRXOZLB-BXQPDHIASA-N,InChIKey,1D,N,Y
+2765170,49160,C[C@H](O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C,SMILES,1D,N,Y
+2765169,49160,""InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1"",InChI,1D,N,Y
+2765173,49164,KPQMCAKZRXOZLB-KOIHBYQTSA-N,InChIKey,1D,N,Y
+2765171,49164,C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C,SMILES,1D,N,Y
+2765172,49164,""InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1"",InChI,1D,N,Y
+2765176,49165,""InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1"",InChI,1D,N,Y
+2765174,49165,UCHDWCPVSPXUMX-TZIWLTJVSA-M,InChIKey,1D,N,Y
+2765175,49165,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1,SMILES,1D,N,Y
+2765178,49174,CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2765179,49174,NOYKDOHWNYIPQD-MYAUCQMWSA-N,InChIKey,1D,N,Y
+2765177,49174,""InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,26-,29?,30-,31-,32+,36-/m1/s1"",InChI,1D,N,Y
+2765181,49179,""InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2765182,49179,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CC(O)=O,SMILES,1D,N,Y
+2765180,49179,VYSXESTVCZRDBA-LNGKRSAJSA-N,InChIKey,1D,N,Y
+2765186,49204,""InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1"",InChI,1D,N,Y
+2765187,49204,[H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C,SMILES,1D,N,Y
+2765188,49204,RCMUGHFHXFHKNW-QEJZJMRPSA-N,InChIKey,1D,N,Y
+2765190,49213,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1"",InChI,1D,N,Y
+2765991,52897,C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)OP(OCC[N+](C)(C)C)(=O)O,SMILES,1D,N,Y
+2765992,52897,JLVSPVFPBBFMBE-HXSWCURESA-O,InChIKey,1D,N,Y
+2765994,52905,""InChI=1S/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1"",InChI,1D,N,Y
+2765993,52905,RQHQZAMFRVIDKW-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2765995,52905,CC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2765998,52907,CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2765997,52907,""InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2"",InChI,1D,N,Y
+2765996,52907,GNQRIBYFMMSWCZ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2765999,52924,C=12C=CC=CC1C(=CC=[N+]2C)C(=C3N(C=4C(S3)=CC=CC4)C)[H],SMILES,1D,N,Y
+2766000,52924,""InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1"",InChI,1D,N,Y
+2766001,52924,XRXJDLHDDHBJOJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766004,52930,IXZUKZCSVKLTKA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766003,52930,[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C,SMILES,1D,N,Y
+2766002,52930,""InChI=1S/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4"",InChI,1D,N,Y
+2766006,52977,VOMUIFOBQMYJPJ-CPIGOPAHSA-N,InChIKey,1D,N,Y
+2766007,52977,CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2766005,52977,""InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1"",InChI,1D,N,Y
+2766010,52985,""InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)"",InChI,1D,N,Y
+2766009,52985,[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O,SMILES,1D,N,Y
+2766008,52985,HMFPLNNQWZGXAH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766012,52989,CDAHFUWPMGXLON-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766013,52989,Oc1ccc(CC(=O)C([O-])=O)cc1I,SMILES,1D,N,Y
+2766011,52989,""InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1"",InChI,1D,N,Y
+2766016,52994,Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2766014,52994,""InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)"",InChI,1D,N,Y
+2766015,52994,PWFXLXMPGSLEOZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766017,53001,LGQLOGILCSXPEA-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2766018,53001,""InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2"",InChI,1D,N,Y
+2766019,53001,[Ni++].[O-]S([O-])(=O)=O,SMILES,1D,N,Y
+2766020,53016,Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1,SMILES,1D,N,Y
+2766021,53016,MJAMPGKHIZXVFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766022,53016,""InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)"",InChI,1D,N,Y
+2766023,53040,DZNALTJEOIIEJL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766025,53040,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2766024,53040,""InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)"",InChI,1D,N,Y
+2766026,53041,WURMRKUXTPWSRM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766028,53041,""InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)"",InChI,1D,N,Y
+2766027,53041,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2766029,53042,[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C,SMILES,1D,N,Y
+2766030,53042,NTXGVHCCXVHYCL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766031,53042,""InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)"",InChI,1D,N,Y
+2766033,53053,InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,InChI,1D,N,Y
+2766034,53053,HJRJRUMKQCMYDL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766032,53053,[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O,SMILES,1D,N,Y
+2766036,53064,OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2766777,58852,""InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1"",InChI,1D,N,Y
+2766776,58852,O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O,SMILES,1D,N,Y
+2766779,58859,CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766780,58859,IFMHGOADXGYWMO-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2766778,58859,""InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2766781,58865,NC(=O)N[C@@H]([*])C([O-])=O,SMILES,1D,N,Y
+2766782,58868,CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O,SMILES,1D,N,Y
+2766783,58868,JBJFMONKIKZMPK-INEUFUBQSA-M,InChIKey,1D,N,Y
+2766784,58868,""InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1"",InChI,1D,N,Y
+2766786,58882,IAJOBQBIJHVGMQ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766785,58882,""InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1"",InChI,1D,N,Y
+2766787,58882,CP([O-])(=O)CCC([NH3+])C([O-])=O,SMILES,1D,N,Y
+2766790,58890,""InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-2/t3-,4+,6-/m0/s1"",InChI,1D,N,Y
+2766788,58890,ACIVVGBVOVHFPQ-RPDRRWSUSA-L,InChIKey,1D,N,Y
+2766789,58890,Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1,SMILES,1D,N,Y
+2766792,58891,ZULNQPCZALKHMF-LBZOJLJLSA-N,InChIKey,1D,N,Y
+2766791,58891,[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@@H]12,SMILES,1D,N,Y
+2766793,58891,""InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1"",InChI,1D,N,Y
+2766794,58900,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O,SMILES,1D,N,Y
+2766796,58900,DZOGQXKQLXAPND-ACRSNYEWSA-K,InChIKey,1D,N,Y
+2766795,58900,""InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1"",InChI,1D,N,Y
+2766799,58911,O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2766798,58911,""InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1"",InChI,1D,N,Y
+2766797,58911,FNFHDAUGLIPVPU-XQKZCQIMSA-M,InChIKey,1D,N,Y
+2766802,58913,OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2766801,58913,""InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1"",InChI,1D,N,Y
+2766800,58913,YHLZPXCREROAPG-YEQKKNNOSA-M,InChIKey,1D,N,Y
+2766804,58917,""InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1"",InChI,1D,N,Y
+2766803,58917,JSSXHAMIXJGYCS-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2766805,58917,[O-]C(=O)[C@H]1CNCC[NH2+]1,SMILES,1D,N,Y
+2766807,58926,""InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m0/s1"",InChI,1D,N,Y
+2766808,58926,OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2766806,58926,BGWGXPAPYGQALX-JMSAOHGTSA-L,InChIKey,1D,N,Y
+2766809,58938,Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1,SMILES,1D,N,Y
+2766810,58938,IWLROWZYZPNOFC-UHFFFAOYSA-K,InChIKey,1D,N,Y
+2766811,58938,""InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3"",InChI,1D,N,Y
+2766812,58947,OCCC(NC([*])=O)C([O-])=O,SMILES,1D,N,Y
+2766815,58949,[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C([O-])=O,SMILES,1D,N,Y
+2766813,58949,YTFVRYKNXDADBI-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766814,58949,""InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/p-1"",InChI,1D,N,Y
+2766818,58972,CCCCCC(=O)\C=C\C=O,SMILES,1D,N,Y
+2766816,58972,""InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+"",InChI,1D,N,Y
+2766817,58972,SEPPVOUBHWNCAW-FNORWQNLSA-N,InChIKey,1D,N,Y
+2766820,58974,RPBAFSBGYDKNRG-NJBDSQKTSA-N,InChIKey,1D,N,Y
+2766819,58974,""InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1"",InChI,1D,N,Y
+2766821,58974,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O,SMILES,1D,N,Y
+2766824,58981,""InChI=1S/C15H17IN4O8/c16-9-3-8(4-10(15(9)26)20(27)28)5-12(22)17-2-1-11(21)18-6-13(23)19-7-14(24)25/h3-4,26H,1-2,5-7H2,(H,17,22)(H,18,21)(H,19,23)(H,24,25)"",InChI,1D,N,Y
+2766823,58981,OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O,SMILES,1D,N,Y
+2766822,58981,PVVDIABOQGQVCB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766827,58985,SKCQGHHJJUEPFL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766826,58985,""InChI=1S/C20H28O4/c1-15-14-17(24-20(15)23)12-8-6-4-2-3-5-7-10-16-11-9-13-18(21)19(16)22/h9,11,13,17,21-22H,1-8,10,12,14H2"",InChI,1D,N,Y
+2766825,58985,Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O,SMILES,1D,N,Y
+2766830,58998,PRPNUZWHFGSGRV-RZFSBTTISA-N,InChIKey,1D,N,Y
+2766828,58998,[H][C@]12CC(S\C=C\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O,SMILES,1D,N,Y
+2764421,45981,""InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1"",InChI,1D,N,Y
+2764420,45981,Nc1nc2N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CO)c2c(=O)[nH]1,SMILES,1D,N,Y
+2764419,45981,IIEPLRAFVCMHQF-STQMWFEESA-N,InChIKey,1D,N,Y
+2765189,49213,[H][C@@]12C=C(C)CCC1=C(C)CCCC2(C)C,SMILES,1D,N,Y
+2765191,49213,LCOSCMLXPAQCLQ-CQSZACIVSA-N,InChIKey,1D,N,Y
+2765192,49228,PUWNTRHCKNHSAT-KBPBESRZSA-N,InChIKey,1D,N,Y
+2765194,49228,[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C,SMILES,1D,N,Y
+2765193,49228,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1"",InChI,1D,N,Y
+2765197,49232,ALUIZDJKPCNAGJ-LSDHHAIUSA-N,InChIKey,1D,N,Y
+2765196,49232,""InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m0/s1"",InChI,1D,N,Y
+2765195,49232,[H][C@@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C,SMILES,1D,N,Y
+2765198,49259,CCC[C@H](N[C@H](C)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2765200,49259,""InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2765199,49259,AMDDRMIFTJHJGD-RITPCOANSA-N,InChIKey,1D,N,Y
+2765203,49271,CC(=C)C1CCC2(C)CCCC(=C)C2C1,SMILES,1D,N,Y
+2765201,49271,YOVSPTNQHMDJAG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765202,49271,""InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3"",InChI,1D,N,Y
+2765204,49293,WCTFRVNMBORSRQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2765206,49293,""InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)"",InChI,1D,N,Y
+2765205,49293,[H]C(CCO)=CCC(O)=O,SMILES,1D,N,Y
+2765208,49305,[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C,SMILES,1D,N,Y
+2765209,49305,PRYIJAGAEJZDBO-ZEQHCUNVSA-N,InChIKey,1D,N,Y
+2765207,49305,""InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1"",InChI,1D,N,Y
+2765229,49376,[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO,SMILES,1D,N,Y
+2765228,49376,""InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1"",InChI,1D,N,Y
+2765230,49376,BGWQRWREUZVRGI-QTNLNCNHSA-N,InChIKey,1D,N,Y
+2766035,53064,UPHPWXPNZIOZJL-CNWJWELYSA-N,InChIKey,1D,N,Y
+2766037,53064,""InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1"",InChI,1D,N,Y
+2766040,53076,[H]C(OCC)=C1N=C(OC1=O)c1ccccc1,SMILES,1D,N,Y
+2766038,53076,SJHPCNCNNSSLPL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766039,53076,""InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3"",InChI,1D,N,Y
+2766041,53091,[*]N=C=N[*],SMILES,1D,N,Y
+2766043,53107,MTRNKJQPSSVUEH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766044,53107,""InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3"",InChI,1D,N,Y
+2766042,53107,[H]C(=O)C(O)C(C([H])=O)c1c(O)cc(OC)c2c3COC(=O)c3c(=O)oc12,SMILES,1D,N,Y
+2766045,53115,Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12,SMILES,1D,N,Y
+2766047,53115,""InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+"",InChI,1D,N,Y
+2766046,53115,WBWFIUAVMCNYPG-BQYQJAHWSA-N,InChIKey,1D,N,Y
+2766049,53145,LJCSWNBDMPUOLO-XVFCMESISA-N,InChIKey,1D,N,Y
+2766048,53145,""InChI=1S/C9H14N3O8P/c10-3-4-6(14)7(20-21(16,17)18)8(19-4)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2766050,53145,NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2766051,53160,[H]C(=O)C(\C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2766052,53160,BQTOMHXDSCUCFR-PHPDKTIJSA-N,InChIKey,1D,N,Y
+2766053,53160,""InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+"",InChI,1D,N,Y
+2766055,53164,MUAQRXARBNSQNL-AYMWACOXSA-N,InChIKey,1D,N,Y
+2766056,53164,""InChI=1S/C15H18O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h4-12H,1-3H3/b7-5+,8-4+,13-6+,14-10+,15-9+"",InChI,1D,N,Y
+2766054,53164,[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C([H])=O,SMILES,1D,N,Y
+2766059,53171,[H]C(=O)\C=C\C(C)=C\C=C\C=C(C)\C=C\C([H])=O,SMILES,1D,N,Y
+2766058,53171,""InChI=1S/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+"",InChI,1D,N,Y
+2766057,53171,QXJSYJRWEUENRT-PSAUJTBTSA-N,InChIKey,1D,N,Y
+2766062,53173,""InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1"",InChI,1D,N,Y
+2766061,53173,CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,SMILES,1D,N,Y
+2766060,53173,HFRZSVYKDDZRQY-MVIFTORASA-N,InChIKey,1D,N,Y
+2766063,53175,CC(=O)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2766064,53175,""InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+"",InChI,1D,N,Y
+2766065,53175,UBTNVRPIHJRBCI-LUXGDSJYSA-N,InChIKey,1D,N,Y
+2766068,53206,ZVXDGKJSUPWREP-FPLPWBNLSA-N,InChIKey,1D,N,Y
+2766066,53206,""InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-"",InChI,1D,N,Y
+2766067,53206,CCCCCC\C=C/CCCCCC(O)=O,SMILES,1D,N,Y
+2766070,53216,""InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2"",InChI,1D,N,Y
+2766071,53216,O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O,SMILES,1D,N,Y
+2766069,53216,KORSJDCBLAPZEQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766074,53219,WFSDNSUFYNCHHL-DVOXXZCQSA-N,InChIKey,1D,N,Y
+2766073,53219,""InChI=1S/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+"",InChI,1D,N,Y
+2766072,53219,[H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2766075,53292,ADEBPBSSDYVVLD-HXUWFJFHSA-N,InChIKey,1D,N,Y
+2766076,53292,[H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O,SMILES,1D,N,Y
+2766077,53292,""InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1"",InChI,1D,N,Y
+2766078,53327,BWFPWKRFDNNZMC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766079,53327,InChI=1S/C18H10N6O4/c1-3-11-7-12(4-1)26-16-20-10-22-18(24-16)28-14-6-2-5-13(8-14)27-17-21-9-19-15(23-17)25-11/h1-10H,InChI,1D,N,Y
+2766080,53327,c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2,SMILES,1D,N,Y
+2766083,53350,GSBYVRKLPCSLNV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2766081,53350,""InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1"",InChI,1D,N,Y
+2766082,53350,[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O,SMILES,1D,N,Y
+2766084,53452,[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12,SMILES,1D,N,Y
+2766085,53452,MZNYWPRCVDMOJG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766086,53452,""InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H"",InChI,1D,N,Y
+2766087,53454,""InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)"",InChI,1D,N,Y
+2766088,53454,OWYNLPMPYBYKJP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2766089,53454,CCCCCCCCC#CCC#CCC#CCCCC(O)=O,SMILES,1D,N,Y
+2766092,53458,ZTOKCBJDEGPICW-MYRNNJPSSA-N,InChIKey,1D,N,Y
+2766091,53458,""InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30?,31+,32+,33-,34+/m1/s1"",InChI,1D,N,Y
+2767588,3286,""InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1"",InChI,1D,N,Y
+2767589,3312,InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2,InChI,1D,N,Y
+2767591,3312,UXVMQQNJUSDDNG-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2767590,3312,[Cl-].[Cl-].[Ca++],SMILES,1D,N,Y
+2767594,3383,""InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1"",InChI,1D,N,Y
+2767593,3383,XKYSLILSDJBMCU-DAXOMENPSA-N,InChIKey,1D,N,Y
+2767592,3383,[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H],SMILES,1D,N,Y
+2767597,3395,O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O,SMILES,1D,N,Y
+2767595,3395,QTAOMKOIBXZKND-PPHPATTJSA-N,InChIKey,1D,N,Y
+2767596,3395,""InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1"",InChI,1D,N,Y
+2767600,3419,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,SMILES,1D,N,Y
+2767598,3419,""InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)"",InChI,1D,N,Y
+2767599,3419,OFZCIYFFPZCNJE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767601,3437,LWAFSWPYPHEXKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767603,3437,""InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)"",InChI,1D,N,Y
+2767602,3437,CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12,SMILES,1D,N,Y
+2767604,3441,""InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3"",InChI,1D,N,Y
+2767605,3441,OGHNVEJMJSYVRP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767606,3441,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,SMILES,1D,N,Y
+2767609,3495,SLAYUXIURFNXPG-CRAIPNDOSA-N,InChIKey,1D,N,Y
+2767607,3495,""InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1"",InChI,1D,N,Y
+2767608,3495,[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O,SMILES,1D,N,Y
+2767611,3498,[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C([O-])=O,SMILES,1D,N,Y
+2767610,3498,AZZMGZXNTDTSME-JUZDKLSSSA-M,InChIKey,1D,N,Y
+2767612,3498,""InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1"",InChI,1D,N,Y
+2767615,3504,""InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1"",InChI,1D,N,Y
+2767614,3504,[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O,SMILES,1D,N,Y
+2767613,3504,WYUSVOMTXWRGEK-HBWVYFAYSA-N,InChIKey,1D,N,Y
+2767617,3505,""InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1"",InChI,1D,N,Y
+2767618,3505,LTINZAODLRIQIX-FBXRGJNPSA-N,InChIKey,1D,N,Y
+2767616,3505,[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C,SMILES,1D,N,Y
+2767621,3537,[C@]12(N(C(=C(CS1)C[N+]3=CC=CC=C3)C(=O)[O-])C([C@H]2NC(=O)CC=4SC=CC4)=O)[H],SMILES,1D,N,Y
+2767620,3537,CZTQZXZIADLWOZ-CRAIPNDOSA-N,InChIKey,1D,N,Y
+2767619,3537,""InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1"",InChI,1D,N,Y
+2767624,3542,[Na+].[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H],SMILES,1D,N,Y
+2767623,3542,""InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1"",InChI,1D,N,Y
+2767622,3542,VUFGUVLLDPOSBC-XRZFDKQNSA-M,InChIKey,1D,N,Y
+2767627,3558,SEERZIQQUAZTOL-ANMDKAQQSA-N,InChIKey,1D,N,Y
+2767626,3558,""InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1"",InChI,1D,N,Y
+2767625,3558,COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C,SMILES,1D,N,Y
+2767629,3636,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,SMILES,1D,N,Y
+2767628,3636,""InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3"",InChI,1D,N,Y
+2767630,3636,VDANGULDQQJODZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767631,3648,LFDFWIIFGRXCFR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767633,3648,C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12,SMILES,1D,N,Y
+2767632,3648,""InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3"",InChI,1D,N,Y
+2767634,3649,FBSMERQALIEGJT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767636,3649,[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12,SMILES,1D,N,Y
+2767635,3649,""InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H"",InChI,1D,N,Y
+2767639,3697,CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2767637,3697,DHSUYTOATWAVLW-WFVMDLQDSA-N,InChIKey,1D,N,Y
+2767638,3697,""InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1"",InChI,1D,N,Y
+2767642,3752,CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1,SMILES,1D,N,Y
+2767640,3752,""InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3"",InChI,1D,N,Y
+2767641,3752,GKIRPKYJQBWNGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768473,16977,C[C@H](N)C(O)=O,SMILES,1D,N,Y
+2768477,16985,[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2768476,16985,RAJWOBJTTGJROA-QJISAEMRSA-N,InChIKey,1D,N,Y
+2768478,16985,""InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1"",InChI,1D,N,Y
+2768484,16995,""InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)"",InChI,1D,N,Y
+2768483,16995,MUBZPKHOEPUJKR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768482,16995,OC(=O)C(O)=O,SMILES,1D,N,Y
+2768487,17007,""InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3"",InChI,1D,N,Y
+2768486,17007,KFMXFWBXSCYUCM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768485,17007,COc1ccc(cc1OC)C(O)CO,SMILES,1D,N,Y
+2768488,17009,LQEBEXMHBLQMDB-QIXZNPMTSA-N,InChIKey,1D,N,Y
+2768489,17009,C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2768490,17009,""InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1"",InChI,1D,N,Y
+2768492,17011,OCC(=O)[C@@H](O)[C@H](O)C(=O)CO,SMILES,1D,N,Y
+2768493,17011,AWQIYVPBMVSGCL-PHDIDXHHSA-N,InChIKey,1D,N,Y
+2768491,17011,""InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1"",InChI,1D,N,Y
+2768496,17025,OC(=O)[C@@H]1CC(=O)NC(=O)N1,SMILES,1D,N,Y
+2768495,17025,""InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1"",InChI,1D,N,Y
+2768494,17025,UFIVEPVSAGBUSI-REOHCLBHSA-N,InChIKey,1D,N,Y
+2768499,17027,""InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)"",InChI,1D,N,Y
+2768498,17027,[H]C(=O)CCCC(N)C(O)=O,SMILES,1D,N,Y
+2768497,17027,GFXYTQPNNXGICT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768501,17032,WPAMZTWLKIDIOP-WVZVXSGGSA-N,InChIKey,1D,N,Y
+2768500,17032,""InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1"",InChI,1D,N,Y
+2768502,17032,OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2768503,17041,BOKVLBSSPUTWLV-INIZCTEOSA-N,InChIKey,1D,N,Y
+2768504,17041,COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O,SMILES,1D,N,Y
+2768505,17041,""InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1"",InChI,1D,N,Y
+2768507,17047,NTXGVHCCXVHYCL-RDQGWRCRSA-N,InChIKey,1D,N,Y
+2768508,17047,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2768506,17047,""InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+"",InChI,1D,N,Y
+2768510,17050,OSJPPGNTCRNQQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768509,17050,OC(COP(O)(O)=O)C(O)=O,SMILES,1D,N,Y
+2768511,17050,""InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)"",InChI,1D,N,Y
+2768512,17062,NC[*],SMILES,1D,N,Y
+2768513,17071,[H]C(=O)CO,SMILES,1D,N,Y
+2768515,17071,WGCNASOHLSPBMP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768514,17071,""InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2"",InChI,1D,N,Y
+2768518,17084,HWXBTNAVRSUOJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768516,17084,""InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2768517,17084,OC(CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2768519,17094,CC(C)(CO)C(=O)C(O)=O,SMILES,1D,N,Y
+2768520,17094,""InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)"",InChI,1D,N,Y
+2768521,17094,PKVVTUWHANFMQC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768522,17101,""InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1"",InChI,1D,N,Y
+2768523,17101,COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12,SMILES,1D,N,Y
+2768524,17101,SBVRPBAVNZNLKX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768527,17114,RMPHWTMYCVTPKB-QZQIFXBMSA-N,InChIKey,1D,N,Y
+2768525,17114,""InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1"",InChI,1D,N,Y
+2768526,17114,[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O,SMILES,1D,N,Y
+2768528,17122,MBLBDJOUHNCFQT-WCTZXXKLSA-N,InChIKey,1D,N,Y
+2768530,17122,""InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1"",InChI,1D,N,Y
+2768529,17122,C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C)=O,SMILES,1D,N,Y
+2768533,17129,KNWVMRVOBAFFMH-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2768531,17129,[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21,SMILES,1D,N,Y
+2768532,17129,""InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1"",InChI,1D,N,Y
+2767647,3901,""InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1"",InChI,1D,N,Y
+2767645,3901,ZOEFCCMDUURGSE-SQKVDDBVSA-N,InChIKey,1D,N,Y
+2767646,3901,CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2767650,3982,""InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H"",InChI,1D,N,Y
+2767649,3982,N#Cc1cnccn1,SMILES,1D,N,Y
+2767648,3982,PMSVVUSIPKHUMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767651,4036,WCMMILVIRZAPLE-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2767653,4036,""InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1"",InChI,1D,N,Y
+2767652,4036,O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,SMILES,1D,N,Y
+2767655,4077,O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2767656,4077,""InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1"",InChI,1D,N,Y
+2767654,4077,YHPMNQOQULEBNK-CJPQEGFPSA-N,InChIKey,1D,N,Y
+2767657,4167,WQZGKKKJIJFFOK-GASJEMHNSA-N,InChIKey,1D,N,Y
+2767659,4167,""InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1"",InChI,1D,N,Y
+2767658,4167,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2767661,4235,IFCVBEAOTXDWNE-SOOFDHNKSA-N,InChIKey,1D,N,Y
+2767662,4235,OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2767660,4235,""InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5?/m1/s1"",InChI,1D,N,Y
+2767663,4349,CCCCCCCCCC(=O)S[*],SMILES,1D,N,Y
+2767665,4356,""InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)"",InChI,1D,N,Y
+2767666,4356,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,SMILES,1D,N,Y
+2767664,4356,UBQYURCVBFRUQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767667,4387,DTTPWCNKTMQMTE-DZZCPBQSSA-N,InChIKey,1D,N,Y
+2767669,4387,""InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1"",InChI,1D,N,Y
+2767668,4387,[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4,SMILES,1D,N,Y
+2767670,4388,""InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1"",InChI,1D,N,Y
+2767671,4388,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,SMILES,1D,N,Y
+2767672,4388,OWZREIFADZCYQD-NSHGMRRFSA-N,InChIKey,1D,N,Y
+2767675,4449,[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12,SMILES,1D,N,Y
+2767673,4449,""InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H"",InChI,1D,N,Y
+2767674,4449,XAEWZDYWZHIUCT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767677,4562,[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O,SMILES,1D,N,Y
+2767678,4562,""InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1"",InChI,1D,N,Y
+2767676,4562,LUZRJRNZXALNLM-JGRZULCMSA-N,InChIKey,1D,N,Y
+2767681,4581,Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1,SMILES,1D,N,Y
+2767679,4581,""InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)"",InChI,1D,N,Y
+2767680,4581,WBFYVDCHGVNRBH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767682,4639,HYPPXZBJBPSRLK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767683,4639,CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2767684,4639,""InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3"",InChI,1D,N,Y
+2767686,4657,UVTNFZQICZKOEM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767685,4657,""InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)"",InChI,1D,N,Y
+2767687,4657,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,SMILES,1D,N,Y
+2768536,17133,""InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1"",InChI,1D,N,Y
+2768534,17133,[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2,SMILES,1D,N,Y
+2768535,17133,NLNLACOJSWLNHE-DYNITIQCSA-N,InChIKey,1D,N,Y
+2768537,17145,""InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1"",InChI,1D,N,Y
+2768539,17145,YWNXQSHHYSTFPH-UMMCILCDSA-N,InChIKey,1D,N,Y
+2768538,17145,O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,SMILES,1D,N,Y
+2768540,17150,""InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)"",InChI,1D,N,Y
+2768541,17150,OC(=O)COP(O)(O)=O,SMILES,1D,N,Y
+2768542,17150,ASCFNMCAHFUBCO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768543,17157,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*],SMILES,1D,N,Y
+2768546,17158,[H]C(=O)C(C)=O,SMILES,1D,N,Y
+2768544,17158,AIJULSRZWUXGPQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768545,17158,""InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3"",InChI,1D,N,Y
+2768548,17163,CSC(=O)[C@H](O)CO,SMILES,1D,N,Y
+2768547,17163,OKHCZJYTWZIFMC-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2768549,17163,""InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1"",InChI,1D,N,Y
+2768551,17167,""InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1"",InChI,1D,N,Y
+2768552,17167,[H]C(=O)[C@@H](C)O,SMILES,1D,N,Y
+2768550,17167,BSABBBMNWQWLLU-GSVOUGTGSA-N,InChIKey,1D,N,Y
+2768553,17180,""InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1"",InChI,1D,N,Y
+2768554,17180,HHDDCCUIIUWNGJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768555,17180,OCC(=O)C([O-])=O,SMILES,1D,N,Y
+2768556,17196,""InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1"",InChI,1D,N,Y
+2768557,17196,N[C@@H](CC(N)=O)C(O)=O,SMILES,1D,N,Y
+2768558,17196,DCXYFEDJOCDNAF-REOHCLBHSA-N,InChIKey,1D,N,Y
+2768560,17209,CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12,SMILES,1D,N,Y
+2768561,17209,CIUHLXZTZWTVFL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768559,17209,""InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3"",InChI,1D,N,Y
+2768562,17213,C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2768564,17213,""InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1"",InChI,1D,N,Y
+2768563,17213,ZZYYVZYAZCMNPG-RQJHMYQMSA-N,InChIKey,1D,N,Y
+2768565,17230,""InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)"",InChI,1D,N,Y
+2768567,17230,FFFHZYDWPBMWHY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768566,17230,NC(CCS)C(O)=O,SMILES,1D,N,Y
+2768568,17231,RLSSMJSEOOYNOY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768569,17231,Cc1cccc(O)c1,SMILES,1D,N,Y
+2768570,17231,""InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3"",InChI,1D,N,Y
+2768571,17258,KDCGOANMDULRCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768572,17258,""InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)"",InChI,1D,N,Y
+2768573,17258,c1ncc2[nH]cnc2n1,SMILES,1D,N,Y
+2768576,17262,WNUWWHMCMPDGLG-PCKFEYPISA-N,InChIKey,1D,N,Y
+2768575,17262,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)c(=O)[nH]c1=O,SMILES,1D,N,Y
+2768574,17262,""InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1"",InChI,1D,N,Y
+2768577,17265,RUBKAAVMXLSLAZ-UVTYLADFSA-N,InChIKey,1D,N,Y
+2768578,17265,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO,SMILES,1D,N,Y
+2768579,17265,""InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1"",InChI,1D,N,Y
+2768582,17268,""InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-"",InChI,1D,N,Y
+2768581,17268,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2768580,17268,CDAISMWEOUEBRE-GPIVLXJGSA-N,InChIKey,1D,N,Y
+2768584,17296,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768585,17296,Nc1ccccc1,SMILES,1D,N,Y
+2768583,17296,""InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2"",InChI,1D,N,Y
+2768587,17303,""InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1"",InChI,1D,N,Y
+2768588,17303,[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45,SMILES,1D,N,Y
+2768586,17303,BQJCRHHNABKAKU-KBQPJGBKSA-N,InChIKey,1D,N,Y
+2768591,17335,[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O,SMILES,1D,N,Y
+2768589,17335,LJFYQZQUAULRDF-TVKJYDDYSA-N,InChIKey,1D,N,Y
+2768590,17335,""InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1"",InChI,1D,N,Y
+2768593,17337,""InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)"",InChI,1D,N,Y
+2768594,17337,OC(=O)CC1(Cl)OC(=O)C=C1,SMILES,1D,N,Y
+2768592,17337,WGZZDRVKIXVYEI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767690,4676,""InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)"",InChI,1D,N,Y
+2767688,4676,TVIDDXQYHWJXFK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767689,4676,OC(=O)CCCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2767696,4717,RMEDXOLNCUSCGS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767695,4717,Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O,SMILES,1D,N,Y
+2767694,4717,""InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)"",InChI,1D,N,Y
+2767698,4784,GBXSMTUPTTWBMN-XIRDDKMYSA-N,InChIKey,1D,N,Y
+2767697,4784,""InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1"",InChI,1D,N,Y
+2767699,4784,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2767701,4792,FC(F)OC(F)(F)C(F)Cl,SMILES,1D,N,Y
+2767700,4792,JPGQOUSTVILISH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767702,4792,""InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H"",InChI,1D,N,Y
+2767705,4819,""InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1"",InChI,1D,N,Y
+2767704,4819,GENAHGKEFJLNJB-QMTHXVAHSA-N,InChIKey,1D,N,Y
+2767703,4819,[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34,SMILES,1D,N,Y
+2767706,4828,SSISHJJTAXXQAX-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2767708,4828,""InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1"",InChI,1D,N,Y
+2767707,4828,C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O,SMILES,1D,N,Y
+2767710,4912,[H][C@@]1(C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5)[C@](C)(O)CCC,SMILES,1D,N,Y
+2767709,4912,""InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1"",InChI,1D,N,Y
+2767711,4912,CAHCBJPUTCKATP-FAWZKKEFSA-N,InChIKey,1D,N,Y
+2767713,4953,""InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1"",InChI,1D,N,Y
+2767714,4953,BFYIZQONLCFLEV-DAELLWKTSA-N,InChIKey,1D,N,Y
+2767712,4953,[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H],SMILES,1D,N,Y
+2767717,5000,""InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3"",InChI,1D,N,Y
+2767715,5000,CCNC(C)Cc1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2767716,5000,DBGIVFWFUFKIQN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767719,5011,""InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+"",InChI,1D,N,Y
+2767720,5011,Cc1nn(C)c(Oc2ccccc2)c1\C=N\OCc1ccc(cc1)C(=O)OC(C)(C)C,SMILES,1D,N,Y
+2767718,5011,YYJNOYZRYGDPNH-MFKUBSTISA-N,InChIKey,1D,N,Y
+2767721,5020,InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-3,InChI,1D,N,Y
+2767722,5020,CRWNKXHVYMVLCY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767723,5020,N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N,SMILES,1D,N,Y
+2767726,5163,""InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1"",InChI,1D,N,Y
+2767724,5163,BIDNLKIUORFRQP-FKDWWROVSA-N,InChIKey,1D,N,Y
+2767725,5163,[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1,SMILES,1D,N,Y
+2767729,5383,WIGIZIANZCJQQY-RUCARUNLSA-N,InChIKey,1D,N,Y
+2767728,5383,""InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-"",InChI,1D,N,Y
+2767727,5383,CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O,SMILES,1D,N,Y
+2767730,5395,""InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1"",InChI,1D,N,Y
+2767732,5395,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O,SMILES,1D,N,Y
+2767731,5395,HUCGRJSHMZWRQQ-PWGYDFSISA-N,InChIKey,1D,N,Y
+2767734,5396,MEFPHTVXBPLRLX-CBEPRAPJSA-M,InChIKey,1D,N,Y
+2767733,5396,""InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9-/t8-,10-,11+,12-,13+/m1/s1"",InChI,1D,N,Y
+2767735,5396,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCCSC,SMILES,1D,N,Y
+2767738,5407,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCSC,SMILES,1D,N,Y
+2767737,5407,""InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1"",InChI,1D,N,Y
+2767736,5407,ZCZCVJVUJGULMO-IIPHORNXSA-M,InChIKey,1D,N,Y
+2767740,5414,WGIQZGDVCQDPTG-WUBUQRIPSA-M,InChIKey,1D,N,Y
+2767741,5414,""InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9-/t5-,6-,7+,8-,10+/m1/s1"",InChI,1D,N,Y
+2767739,5414,[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(C)C,SMILES,1D,N,Y
+2767744,5445,[H]C(=O)C(O)CO,SMILES,1D,N,Y
+2768598,17381,NCc1[nH]cc(CCC(O)=O)c1CC(O)=O,SMILES,1D,N,Y
+2768600,17381,QSHWIQZFGQKFMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768599,17381,""InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)"",InChI,1D,N,Y
+2768602,17390,COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC,SMILES,1D,N,Y
+2768603,17390,""InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3"",InChI,1D,N,Y
+2768601,17390,HYBRYAPKQCZIAE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768604,17396,ZKSZEJFBGODIJW-GMDXDWKASA-N,InChIKey,1D,N,Y
+2768605,17396,OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2768606,17396,""InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1"",InChI,1D,N,Y
+2768608,17417,KTZNZCYTXQYEHT-GQCTYLIASA-N,InChIKey,1D,N,Y
+2768607,17417,""InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+"",InChI,1D,N,Y
+2768609,17417,NCCCCNC(=O)\C=C\c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2768610,17422,""InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1"",InChI,1D,N,Y
+2768612,17422,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2768611,17422,YOAHKNVSNCMZGQ-XPWFQUROSA-N,InChIKey,1D,N,Y
+2768614,17450,OC(=O)\C=C/c1ccc(O)cc1,SMILES,1D,N,Y
+2768615,17450,""InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-"",InChI,1D,N,Y
+2768613,17450,NGSWKAQJJWESNS-UTCJRWHESA-N,InChIKey,1D,N,Y
+2768618,17477,""InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)"",InChI,1D,N,Y
+2768619,17477,OC(=O)c1c[nH]c(=O)[nH]c1=O,SMILES,1D,N,Y
+2768617,17477,ZXYAAVBXHKCJJB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768622,17486,RKUNBYITZUJHSG-FXUDXRNXSA-N,InChIKey,1D,N,Y
+2768620,17486,""InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1"",InChI,1D,N,Y
+2768621,17486,CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1,SMILES,1D,N,Y
+2768623,17491,N[C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2768626,17502,""InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3"",InChI,1D,N,Y
+2768625,17502,[H]C(=NO)C(C)C,SMILES,1D,N,Y
+2768624,17502,SYJPAKDNFZLSMV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768629,17521,AAWZDTNXLSGCEK-WYWMIBKRSA-N,InChIKey,1D,N,Y
+2768628,17521,O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2768627,17521,""InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1"",InChI,1D,N,Y
+2768632,17531,GVRIYIMNJGULCZ-ZMKUSUEASA-N,InChIKey,1D,N,Y
+2768634,17531,""InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1"",InChI,1D,N,Y
+2768633,17531,OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2768636,17533,RFMMMVDNIPUKGG-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2768637,17533,CC(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2768635,17533,""InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1"",InChI,1D,N,Y
+2768639,17535,O[C@H]1COC(O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2768640,17535,SRBFZHDQGSBBOR-HWQSCIPKSA-N,InChIKey,1D,N,Y
+2768638,17535,""InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1"",InChI,1D,N,Y
+2768641,17555,CC(=O)O[C@H](CO[*])COP(O)(O)=O,SMILES,1D,N,Y
+2768642,17560,FIOHTMQGSFVHEZ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2768644,17560,CC(NC(C)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2768643,17560,""InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2"",InChI,1D,N,Y
+2768646,17576,N[C@@H]([C@@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2768645,17576,""InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1"",InChI,1D,N,Y
+2768647,17576,YYLQUHNPNCGKJQ-NHYDCYSISA-N,InChIKey,1D,N,Y
+2768650,17577,""InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)"",InChI,1D,N,Y
+2768648,17577,CC(C)C(=O)SCCC(S)CCCCC(N)=O,SMILES,1D,N,Y
+2768649,17577,UEFURMXXHJCLJP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768651,17600,[H]C(=O)CCCCCCCCCCCCCCC,SMILES,1D,N,Y
+2768652,17600,""InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3"",InChI,1D,N,Y
+2768653,17600,NIOYUNMRJMEDGI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768654,17602,PLIKAWJENQZMHA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768655,17602,""InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2"",InChI,1D,N,Y
+2768656,17602,Nc1ccc(O)cc1,SMILES,1D,N,Y
+2768658,17605,DYNFCHNNOHNJFG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768659,17605,[H]C(=O)c1ccccc1C(O)=O,SMILES,1D,N,Y
+2768657,17605,""InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)"",InChI,1D,N,Y
+2768665,17617,QZNPNKJXABGCRC-LFRDXLMFSA-N,InChIKey,1D,N,Y
+2768663,17617,C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO,SMILES,1D,N,Y
+2767743,5445,MNQZXJOMYWMBOU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767742,5445,""InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2"",InChI,1D,N,Y
+2767747,5457,""InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)"",InChI,1D,N,Y
+2767745,5457,LLCSXHMJULHSJN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767746,5457,OCC(O)COP(O)(=O)OCC(O)CO,SMILES,1D,N,Y
+2767749,5533,[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C,SMILES,1D,N,Y
+2767748,5533,""InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1"",InChI,1D,N,Y
+2767750,5533,QBQXQYSJPWXZJL-NWVAQQJZSA-N,InChIKey,1D,N,Y
+2767752,5583,IMAGWKUTFZRWSB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767753,5583,[H]C(C)=NN(C)C([H])=O,SMILES,1D,N,Y
+2767751,5583,""InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3"",InChI,1D,N,Y
+2767754,5613,""InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2"",InChI,1D,N,Y
+2767756,5613,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2767755,5613,LNEPOXFFQSENCJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767759,5660,""InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3"",InChI,1D,N,Y
+2767757,5660,LZBJUTTUMRSJBP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767758,5660,CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC,SMILES,1D,N,Y
+2767762,5692,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,SMILES,1D,N,Y
+2767760,5692,CKAPSXZOOQJIBF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767761,5692,InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,InChI,1D,N,Y
+2767764,5775,NNc1nncc2ccccc12,SMILES,1D,N,Y
+2767763,5775,""InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)"",InChI,1D,N,Y
+2767765,5775,RPTUSVTUFVMDQK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767768,5780,JMBRWJAVUIITGV-LNNMZZBZSA-N,InChIKey,1D,N,Y
+2767766,5780,""InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1"",InChI,1D,N,Y
+2767767,5780,[H+].[H+].[H+].[H+].O.O.O.O.O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45,SMILES,1D,N,Y
+2767769,5941,SFVVQRJOGUKCEG-OPQSFPLASA-N,InChIKey,1D,N,Y
+2767770,5941,""InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1"",InChI,1D,N,Y
+2767771,5941,[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O,SMILES,1D,N,Y
+2767772,6041,""InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1"",InChI,1D,N,Y
+2767773,6041,SEZLYIWMVRUIKT-VIFPVBQESA-N,InChIKey,1D,N,Y
+2767774,6041,[H][C@]1(CCC(C)=CC1=O)C(C)=C,SMILES,1D,N,Y
+2767777,6384,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1,SMILES,1D,N,Y
+2767775,6384,""InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1"",InChI,1D,N,Y
+2767776,6384,GGXICVAJURFBLW-CEYXHVGTSA-N,InChIKey,1D,N,Y
+2767778,6402,""InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)"",InChI,1D,N,Y
+2767780,6402,Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F,SMILES,1D,N,Y
+2767779,6402,VHOGYURTWQBHIL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767782,6413,N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1,SMILES,1D,N,Y
+2767781,6413,""InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H"",InChI,1D,N,Y
+2767783,6413,HPJKCIUCZWXJDR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767784,6443,[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(O)C#C,SMILES,1D,N,Y
+2767786,6443,""InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2767785,6443,WWYNJERNGUHSAO-XUDSTZEESA-N,InChIKey,1D,N,Y
+2767787,6484,""InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1"",InChI,1D,N,Y
+2767789,6484,SBXXSUDPJJJJLC-YDALLXLXSA-M,InChIKey,1D,N,Y
+2767788,6484,[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O,SMILES,1D,N,Y
+2767791,6503,""InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1"",InChI,1D,N,Y
+2767792,6503,CZRQXSDBMCMPNJ-ZUIPZQNBSA-N,InChIKey,1D,N,Y
+2767790,6503,[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,SMILES,1D,N,Y
+2767794,6636,TWRXJAOTZQYOKJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2767795,6636,[Mg++].[Cl-].[Cl-],SMILES,1D,N,Y
+2767793,6636,InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2,InChI,1D,N,Y
+2767797,6695,FWYSBEAFFPBAQU-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2767798,6695,[H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O,SMILES,1D,N,Y
+2767796,6695,""InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1"",InChI,1D,N,Y
+2767799,6704,COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1,SMILES,1D,N,Y
+2767800,6704,OPXLLQIJSORQAM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767801,6704,""InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)"",InChI,1D,N,Y
+2767804,6804,NZWOPGCLSHLLPA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767803,6804,CC(C[N+](C)(C)C)OC(C)=O,SMILES,1D,N,Y
+2768664,17617,""InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1"",InChI,1D,N,Y
+2768666,17621,""InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1"",InChI,1D,N,Y
+2768668,17621,C12=NC(NC(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)=CC(=C(C3)C)C)=O)=O,SMILES,1D,N,Y
+2768667,17621,FVTCRASFADXXNN-SCRDCRAPSA-N,InChIKey,1D,N,Y
+2768670,17625,O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O,SMILES,1D,N,Y
+2768669,17625,AHCYMLUZIRLXAA-SHYZEUOFSA-N,InChIKey,1D,N,Y
+2768671,17625,""InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1"",InChI,1D,N,Y
+2768674,17643,O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2768673,17643,YALKLGGFZOUJBN-SOVPELCUSA-N,InChIKey,1D,N,Y
+2768672,17643,""InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1"",InChI,1D,N,Y
+2768675,17656,O[C@@H](C(O)=O)c1ccccc1,SMILES,1D,N,Y
+2768677,17656,IWYDHOAUDWTVEP-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2768676,17656,""InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1"",InChI,1D,N,Y
+2768678,17688,""InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1"",InChI,1D,N,Y
+2768679,17688,C=1C=C([C@]2(N(CCC2)C)[H])C=NC1,SMILES,1D,N,Y
+2768680,17688,SNICXCGAKADSCV-JTQLQIEISA-N,InChIKey,1D,N,Y
+2768681,17692,MFSRJRFDIILHFC-OLQVQODUSA-N,InChIKey,1D,N,Y
+2768683,17692,O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2768682,17692,""InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+"",InChI,1D,N,Y
+2768684,17694,NC(=O)CCCCC(S)CCS,SMILES,1D,N,Y
+2768686,17694,""InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)"",InChI,1D,N,Y
+2768685,17694,VLYUGYAKYZETRF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768687,17697,""InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)"",InChI,1D,N,Y
+2768689,17697,C1=CC(=CC=2C(=CNC12)CCNC(C)=O)O,SMILES,1D,N,Y
+2768688,17697,MVAWJSIDNICKHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768691,17706,FWTNBXHOBWPZGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768690,17706,""InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)"",InChI,1D,N,Y
+2768692,17706,Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1,SMILES,1D,N,Y
+2768695,17719,NBSCHQHZLSJFNQ-VFUOTHLCSA-N,InChIKey,1D,N,Y
+2768694,17719,""InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2768693,17719,O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2768697,17729,WZRCQWQRFZITDX-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2768698,17729,""InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1"",InChI,1D,N,Y
+2768696,17729,Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1,SMILES,1D,N,Y
+2768701,17730,DNAYVNOVGHZZLH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768700,17730,""InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)"",InChI,1D,N,Y
+2768699,17730,Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O,SMILES,1D,N,Y
+2768703,17737,[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2768704,17737,""InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1"",InChI,1D,N,Y
+2768702,17737,AVSXSVCZWQODGV-DPAQBDIFSA-N,InChIKey,1D,N,Y
+2768707,17740,""InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)"",InChI,1D,N,Y
+2768706,17740,[H]C(=O)C(N)C(O)=O,SMILES,1D,N,Y
+2768705,17740,XMTCKNXTTXDPJX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768708,17752,CC(=O)NCCCC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2768709,17752,DTERQYGMUDWYAZ-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2768710,17752,""InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1"",InChI,1D,N,Y
+2768711,17763,HXVZGASCDAGAPS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768713,17763,""InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3"",InChI,1D,N,Y
+2768712,17763,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,SMILES,1D,N,Y
+2768715,17772,""InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1"",InChI,1D,N,Y
+2768716,17772,[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21,SMILES,1D,N,Y
+2768714,17772,KDFKJOFJHSVROC-INIZCTEOSA-N,InChIKey,1D,N,Y
+2768717,17781,""InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)"",InChI,1D,N,Y
+2768719,17781,Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C,SMILES,1D,N,Y
+2768718,17781,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767802,6804,""InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1"",InChI,1D,N,Y
+2767805,6877,""InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+"",InChI,1D,N,Y
+2767807,6877,COc1ccc(\C=C\C)cc1OC,SMILES,1D,N,Y
+2767806,6877,NNWHUJCUHAELCL-SNAWJCMRSA-N,InChIKey,1D,N,Y
+2767808,6897,CC(C)NCC(O)COc1cc(C)c(OC(C)=O)c(C)c1C,SMILES,1D,N,Y
+2767809,6897,""InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3"",InChI,1D,N,Y
+2767810,6897,BQIPXWYNLPYNHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767813,6925,""InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1"",InChI,1D,N,Y
+2767811,6925,ZYZCGGRZINLQBL-GWRQVWKTSA-N,InChIKey,1D,N,Y
+2767812,6925,C([C@H](OC)[C@@H](C)/C=C(\C)/C=C/[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2,SMILES,1D,N,Y
+2767815,6942,""InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)"",InChI,1D,N,Y
+2767816,6942,Nc1cc(nc(N)[n+]1[O-])N1CCCCC1,SMILES,1D,N,Y
+2767814,6942,ZFMITUMMTDLWHR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767817,6993,LBFBRXGCXUHRJY-HKHDRNBDSA-M,InChIKey,1D,N,Y
+2767818,6993,[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1,SMILES,1D,N,Y
+2767819,6993,""InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1"",InChI,1D,N,Y
+2767820,7027,""InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1"",InChI,1D,N,Y
+2767821,7027,C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2767822,7027,MSFSPUZXLOGKHJ-PGYHGBPZSA-N,InChIKey,1D,N,Y
+2767824,7274,NRXIKWMTVXPVEF-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2767825,7274,[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2767823,7274,""InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1"",InChI,1D,N,Y
+2767827,7351,[C@H](N)(CCNC(=O)C)C(=O)O,SMILES,1D,N,Y
+2767826,7351,""InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1"",InChI,1D,N,Y
+2767828,7351,YLZRFVZUZIJABA-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2767834,7468,[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@H](CC[C@@]12[H])OC(=O)CCc1ccccc1,SMILES,1D,N,Y
+2767833,7468,""InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1"",InChI,1D,N,Y
+2767832,7468,UBWXUGDQUBIEIZ-QNTYDACNSA-N,InChIKey,1D,N,Y
+2767835,7477,""InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1"",InChI,1D,N,Y
+2767836,7477,[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O,SMILES,1D,N,Y
+2767837,7477,CDBRNDSHEYLDJV-FVGYRXGTSA-M,InChIKey,1D,N,Y
+2767840,7493,[Na+].[Na+].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2767839,7493,""InChI=1S/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2"",InChI,1D,N,Y
+2767838,7493,JQEKDNLKIVGXAU-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2767842,7495,""InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H"",InChI,1D,N,Y
+2767843,7495,DYCKFEBIOUQECE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767841,7495,Cl.CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1,SMILES,1D,N,Y
+2767845,7671,FCXZBWSIAGGPCB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767846,7671,""InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)"",InChI,1D,N,Y
+2767844,7671,CC(=O)OCCC(N)C(O)=O,SMILES,1D,N,Y
+2767847,7790,""InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"",InChI,1D,N,Y
+2767849,7790,MMMNTDFSPSQXJP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767848,7790,OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(c1ccccc1)c1ccccc1C,SMILES,1D,N,Y
+2767850,7856,C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O,SMILES,1D,N,Y
+2767851,7856,""InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3"",InChI,1D,N,Y
+2767852,7856,XIQVNETUBQGFHX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767854,7939,""InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1"",InChI,1D,N,Y
+2767853,7939,KTEXNACQROZXEV-PVLRGYAZSA-N,InChIKey,1D,N,Y
+2767855,7939,[H][C@@]12CC\C(C)=C\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C,SMILES,1D,N,Y
+2767857,7956,""InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)"",InChI,1D,N,Y
+2767856,7956,Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1,SMILES,1D,N,Y
+2767858,7956,JNTOCHDNEULJHD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767859,7960,[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C([*])OC1=O,SMILES,1D,N,Y
+2767861,7967,""InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1"",InChI,1D,N,Y
+2767862,7967,HCTVWSOKIJULET-LQDWTQKMSA-M,InChIKey,1D,N,Y
+2767860,7967,[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2767863,7968,[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC([*])=O)C(O)=O,SMILES,1D,N,Y
+2767864,7969,[H]C12SC(C)(C)[C@@H](N1C([*])=NC2C(O)=O)C(O)=O,SMILES,1D,N,Y
+2767866,8069,""InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)"",InChI,1D,N,Y
+2767865,8069,CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,SMILES,1D,N,Y
+2767867,8069,DDBREPKUVSBGFI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767870,8107,O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2767869,8107,""InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)"",InChI,1D,N,Y
+2767868,8107,CXOFVDLJLONNDW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767872,8210,XDSYKASBVOZOAG-RAUXBKROSA-N,InChIKey,1D,N,Y
+2767873,8210,""InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1"",InChI,1D,N,Y
+2767871,8210,[H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C,SMILES,1D,N,Y
+2767875,8212,Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1,SMILES,1D,N,Y
+2767876,8212,""InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)"",InChI,1D,N,Y
+2767874,8212,YVUQSNJEYSNKRX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767878,8240,[H]C(=O)c1ccc2OCOc2c1,SMILES,1D,N,Y
+2767877,8240,SATCULPHIDQDRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767879,8240,""InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2"",InChI,1D,N,Y
+2767882,8247,CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12,SMILES,1D,N,Y
+2767881,8247,RMHMFHUVIITRHF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767880,8247,""InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)"",InChI,1D,N,Y
+2767885,8255,""InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1"",InChI,1D,N,Y
+2767884,8255,ZEMIJUDPLILVNQ-ZXFNITATSA-N,InChIKey,1D,N,Y
+2767883,8255,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)C(C)(C)C,SMILES,1D,N,Y
+2767888,8368,CPTJXGLQLVPIGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767887,8368,""InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3"",InChI,1D,N,Y
+2767886,8368,COc1ccc2C=CC(C)(C)Oc2c1,SMILES,1D,N,Y
+2767891,8389,VUCAHVBMSFIGAI-ZFINNJDLSA-M,InChIKey,1D,N,Y
+2767890,8389,""InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1"",InChI,1D,N,Y
+2767889,8389,[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21,SMILES,1D,N,Y
+2767892,8404,""InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)"",InChI,1D,N,Y
+2767893,8404,MVFGUOIZUNYYSO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767894,8404,CCCNC(C)C(=O)Nc1ccccc1C,SMILES,1D,N,Y
+2767895,8435,WIKYUJGCLQQFNW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767897,8435,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,SMILES,1D,N,Y
+2767896,8435,""InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3"",InChI,1D,N,Y
+2767899,8460,""InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H"",InChI,1D,N,Y
+2767898,8460,JIVSXRLRGOICGA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767900,8460,[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccccc12,SMILES,1D,N,Y
+2767906,8502,CCCc1cc(=O)[nH]c(=S)[nH]1,SMILES,1D,N,Y
+2767905,8502,""InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)"",InChI,1D,N,Y
+2767904,8502,KNAHARQHSZJURB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767909,8708,ZTHJULTYCAQOIJ-WXXKFALUSA-N,InChIKey,1D,N,Y
+2767908,8708,""InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+"",InChI,1D,N,Y
+2767907,8708,[H+].[H+].[O-]C(=O)\C=C\C([O-])=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12,SMILES,1D,N,Y
+2767911,8746,""InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1"",InChI,1D,N,Y
+2767912,8746,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,SMILES,1D,N,Y
+2767910,8746,NDAUXUAQIAJITI-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2767915,8772,S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5,SMILES,1D,N,Y
+2767914,8772,""InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2"",InChI,1D,N,Y
+2767913,8772,GZUITABIAKMVPG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767918,8892,""InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-"",InChI,1D,N,Y
+2767917,8892,SUFUKZSWUHZXAV-BTJKTKAUSA-N,InChIKey,1D,N,Y
+2767916,8892,[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,SMILES,1D,N,Y
+2767919,9023,PLSSEPIRACGCBO-PFFFPCNUSA-N,InChIKey,1D,N,Y
+2767920,9023,""InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1"",InChI,1D,N,Y
+2767921,9023,[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C,SMILES,1D,N,Y
+2767923,9123,VGKDLMBJGBXTGI-SJCJKPOMSA-N,InChIKey,1D,N,Y
+2767924,9123,[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1,SMILES,1D,N,Y
+2767922,9123,""InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1"",InChI,1D,N,Y
+2767925,9130,FCOC(C(F)(F)F)C(F)(F)F,SMILES,1D,N,Y
+2767926,9130,DFEYYRMXOJXZRJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767927,9130,""InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2"",InChI,1D,N,Y
+2767930,9233,DKGZKTPJOSAWFA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767929,9233,""InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)"",InChI,1D,N,Y
+2767928,9233,Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1,SMILES,1D,N,Y
+2767932,9287,COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O,SMILES,1D,N,Y
+2767931,9287,PVYJZLYGTZKPJE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767933,9287,""InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)"",InChI,1D,N,Y
+2767936,9321,""InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1"",InChI,1D,N,Y
+2767934,9321,FKENQMMABCRJMK-RITPCOANSA-N,InChIKey,1D,N,Y
+2767935,9321,[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O,SMILES,1D,N,Y
+2767939,9347,FHXBAFXQVZOILS-OETIFKLTSA-N,InChIKey,1D,N,Y
+2767938,9347,""InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1"",InChI,1D,N,Y
+2767937,9347,[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O,SMILES,1D,N,Y
+2767940,9355,Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2767941,9355,RGNXWPVNPFAADO-NSIKDUERSA-N,InChIKey,1D,N,Y
+2767942,9355,""InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-"",InChI,1D,N,Y
+2767943,9397,""InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;"",InChI,1D,N,Y
+2767944,9397,FQZYTYWMLGAPFJ-OQKDUQJOSA-N,InChIKey,1D,N,Y
+2767945,9397,[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1,SMILES,1D,N,Y
+2767947,9501,c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2767946,9501,""InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1"",InChI,1D,N,Y
+2767948,9501,PJMJFVQKDBRMIP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767950,9516,""InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1"",InChI,1D,N,Y
+2767949,9516,[H][C@@]1(OC(=O)C(\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC,SMILES,1D,N,Y
+2767951,9516,IXFPJGBNCFXKPI-FSIHEZPISA-N,InChIKey,1D,N,Y
+2767953,9519,COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45,SMILES,1D,N,Y
+2767954,9519,""InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1"",InChI,1D,N,Y
+2767952,9519,FQXXSQDCDRQNQE-VMDGZTHMSA-N,InChIKey,1D,N,Y
+2767955,9522,O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2767957,9522,""InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1"",InChI,1D,N,Y
+2767956,9522,LDPLFHGGZNSKDS-FTBFGRRBSA-N,InChIKey,1D,N,Y
+2767958,9536,XLOMZPUITCYLMJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767960,9536,""InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)"",InChI,1D,N,Y
+2767959,9536,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,SMILES,1D,N,Y
+2767963,9546,RTKIYNMVFMVABJ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2767962,9546,[Na+].CC[Hg]Sc1ccccc1C([O-])=O,SMILES,1D,N,Y
+2767961,9546,""InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2"",InChI,1D,N,Y
+2767965,9587,[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O,SMILES,1D,N,Y
+2767966,9587,""InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1"",InChI,1D,N,Y
+2767964,9587,OHKOGUYZJXTSFX-KZFFXBSXSA-N,InChIKey,1D,N,Y
+2767967,9588,PHWBOXQYWZNQIN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767969,9588,""InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2"",InChI,1D,N,Y
+2767968,9588,Clc1ccccc1CN1CCc2sccc2C1,SMILES,1D,N,Y
+2767972,9599,BLJRIMJGRPQVNF-JTQLQIEISA-N,InChIKey,1D,N,Y
+2767970,9599,""InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1"",InChI,1D,N,Y
+2767971,9599,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,SMILES,1D,N,Y
+2767974,9606,HWAAPJPFZPHHBC-FGJQBABTSA-N,InChIKey,1D,N,Y
+2767973,9606,O.Cl.CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O,SMILES,1D,N,Y
+2767975,9606,""InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1"",InChI,1D,N,Y
+2767977,9630,[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2767978,9630,""InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1"",InChI,1D,N,Y
+2767976,9630,REJLGAUYTKNVJM-SGXCCWNXSA-N,InChIKey,1D,N,Y
+2767979,9655,""InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H"",InChI,1D,N,Y
+2767980,9655,OHHDIOKRWWOXMT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767981,9655,Cl.Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1,SMILES,1D,N,Y
+2767984,9704,""InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1"",InChI,1D,N,Y
+2767983,9704,[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,SMILES,1D,N,Y
+2767982,9704,VFEDLMLHAGASHB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2767985,9729,HALWUDBBYKMYPW-STOWLHSFSA-M,InChIKey,1D,N,Y
+2767987,9729,""InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1"",InChI,1D,N,Y
+2767986,9729,CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,SMILES,1D,N,Y
+2767988,9837,RLNOPSGEZLGFAH-BSIIKIOPSA-N,InChIKey,1D,N,Y
+2767990,9837,C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O,SMILES,1D,N,Y
+2767989,9837,""InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1"",InChI,1D,N,Y
+2767992,9951,""InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1"",InChI,1D,N,Y
+2767993,9951,MALFODICFSIXPO-KFKQDBFTSA-N,InChIKey,1D,N,Y
+2767991,9951,[H][C@]1(NC[C@@H](C)C[C@H]1O)[C@@H](C)c1ccc2c(C[C@@]3([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]32C)c1C,SMILES,1D,N,Y
+2767995,10023,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,SMILES,1D,N,Y
+2767996,10023,BCEHBSKCWLPMDN-MGPLVRAMSA-N,InChIKey,1D,N,Y
+2767994,10023,""InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1"",InChI,1D,N,Y
+2767998,10056,""InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3"",InChI,1D,N,Y
+2767997,10056,JOLJIIDDOBNFHW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768000,10099,""InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1"",InChI,1D,N,Y
+2767999,10099,YBHTVSIBHATTHP-PMACEKPBSA-N,InChIKey,1D,N,Y
+2768001,10099,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO,SMILES,1D,N,Y
+2768002,10223,""InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1"",InChI,1D,N,Y
+2768004,10223,CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,SMILES,1D,N,Y
+2768003,10223,ORAKUVXRZWMARG-XBBNTEQGSA-N,InChIKey,1D,N,Y
+2768005,10334,CC(C)C1=CC=C(C)CC1,SMILES,1D,N,Y
+2768007,10334,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3"",InChI,1D,N,Y
+2768006,10334,YHQGMYUVUMAZJR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768009,10418,""InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+"",InChI,1D,N,Y
+2768010,10418,JSNRRGGBADWTMC-NTCAYCPXSA-N,InChIKey,1D,N,Y
+2768008,10418,CC(C)=CCC\C(C)=C\CCC(=C)C=C,SMILES,1D,N,Y
+2768012,10423,[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O,SMILES,1D,N,Y
+2768013,10423,""InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1"",InChI,1D,N,Y
+2768011,10423,GOYBREOSJSERKM-ACZMJKKPSA-N,InChIKey,1D,N,Y
+2768015,10435,""InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1"",InChI,1D,N,Y
+2768014,10435,SIQKNJDHWYZFFT-IPJQOSJUSA-N,InChIKey,1D,N,Y
+2768016,10435,[H][C@]12CCCN(C)[C@]11C[C@H](C)C[C@H]2Cc2[nH]c(=O)ccc12,SMILES,1D,N,Y
+2768018,10642,CDAISMWEOUEBRE-CDRYSYESSA-N,InChIKey,1D,N,Y
+2768017,10642,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2768019,10642,""InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-"",InChI,1D,N,Y
+2768020,10650,""InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3"",InChI,1D,N,Y
+2768022,10650,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,SMILES,1D,N,Y
+2768021,10650,KQKPFRSPSRPDEB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768024,10723,CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2768025,10723,MGNBGCRQQFMNBM-YJHHLLFWSA-N,InChIKey,1D,N,Y
+2768023,10723,""InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26+,30-/m1/s1"",InChI,1D,N,Y
+2768027,10790,""InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)"",InChI,1D,N,Y
+2768028,10790,NC(=O)NCNC(N)=O,SMILES,1D,N,Y
+2768026,10790,KQVLODRFGIKJHZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768030,10983,C[C@@H](O)CC([O-])=O,SMILES,1D,N,Y
+2768031,10983,WHBMMWSBFZVSSR-GSVOUGTGSA-M,InChIKey,1D,N,Y
+2768029,10983,""InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1"",InChI,1D,N,Y
+2768033,11010,FKMUDVUPQINOSF-NHZRKUKBSA-N,InChIKey,1D,N,Y
+2768034,11010,""InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1"",InChI,1D,N,Y
+2768032,11010,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1,SMILES,1D,N,Y
+2768037,11305,YJCJVMMDTBEITC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768036,11305,OCCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2768035,11305,""InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1"",InChI,1D,N,Y
+2768038,11320,""InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1"",InChI,1D,N,Y
+2768039,11320,BYCZEMFWXYCUSJ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768040,11320,CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O,SMILES,1D,N,Y
+2768041,11563,OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O,SMILES,1D,N,Y
+2768042,11563,""InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1"",InChI,1D,N,Y
+2768043,11563,KBDKAJNTYKVSEK-VPENINKCSA-N,InChIKey,1D,N,Y
+2768046,11812,""InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1"",InChI,1D,N,Y
+2768045,11812,DNOPJXBPONYBLB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768044,11812,CC(C)(O)C(=O)C([O-])=O,SMILES,1D,N,Y
+2768048,11946,GUYHPGUANSLONG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768049,11946,""InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3"",InChI,1D,N,Y
+2768047,11946,[H]C(C[N+](C)(C)C)=CC([O-])=O,SMILES,1D,N,Y
+2768051,12060,QPVLKMICBYRPSX-KQYNXXCUSA-N,InChIKey,1D,N,Y
+2768052,12060,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2768050,12060,""InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2768055,13769,Nc1cc(O)ccc1O,SMILES,1D,N,Y
+2768054,13769,SBXKRBZKPQBLOD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768056,13769,""InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2"",InChI,1D,N,Y
+2768059,13862,AYGMEFRECNWRJC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768057,13862,[O-]C(=O)C1CSSC1,SMILES,1D,N,Y
+2768058,13862,""InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1"",InChI,1D,N,Y
+2768060,14885,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2768062,14885,RVCNKTPCHZNAAO-QKUGLALCSA-N,InChIKey,1D,N,Y
+2768061,14885,""InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+"",InChI,1D,N,Y
+2768063,15344,CC(=O)CC(O)=O,SMILES,1D,N,Y
+2768065,15344,WDJHALXBUFZDSR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768064,15344,""InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)"",InChI,1D,N,Y
+2768067,15345,""InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2768068,15345,CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N,SMILES,1D,N,Y
+2768066,15345,OJFDKHTZOUZBOS-CITAKDKDSA-N,InChIKey,1D,N,Y
+2768069,15348,MWFMGBPGAXYFAR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768070,15348,""InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3"",InChI,1D,N,Y
+2768071,15348,CC(C)(O)C#N,SMILES,1D,N,Y
+2768073,15350,CC(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2768074,15350,""InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)"",InChI,1D,N,Y
+2768072,15350,LIPOUNRJVLNBCD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768077,15356,""InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)"",InChI,1D,N,Y
+2768075,15356,NC(CS)C(O)=O,SMILES,1D,N,Y
+2768076,15356,XUJNEKJLAYXESH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768078,15391,JCMPRFCVZKOFIT-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2768079,15391,COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2cc(C)cc(O)c2C1=O,SMILES,1D,N,Y
+2768080,15391,""InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1"",InChI,1D,N,Y
+2768083,15405,""InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1"",InChI,1D,N,Y
+2768082,15405,CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O,SMILES,1D,N,Y
+2768081,15405,IAIHUHQCLTYTSF-MRTMQBJTSA-N,InChIKey,1D,N,Y
+2768086,15409,NOOLISFMXDJSKH-KXUCPTDWSA-N,InChIKey,1D,N,Y
+2768084,15409,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,SMILES,1D,N,Y
+2768085,15409,""InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1"",InChI,1D,N,Y
+2768089,15410,CC(C)[C@@H]1CC[C@@H](C)CC1=O,SMILES,1D,N,Y
+2768088,15410,NFLGAXVYCFJBMK-BDAKNGLRSA-N,InChIKey,1D,N,Y
+2768087,15410,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1"",InChI,1D,N,Y
+2768091,15415,ONVABDHFQKWOSV-HPUSYDDDSA-N,InChIKey,1D,N,Y
+2768092,15415,""InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1"",InChI,1D,N,Y
+2768090,15415,[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4,SMILES,1D,N,Y
+2768094,15425,""InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1"",InChI,1D,N,Y
+2768095,15425,NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O,SMILES,1D,N,Y
+2768093,15425,NMCINKPVAOXDJH-VDTYLAMSSA-N,InChIKey,1D,N,Y
+2768097,15429,AVXURJPOCDRRFD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768098,15429,NO,SMILES,1D,N,Y
+2768096,15429,""InChI=1S/H3NO/c1-2/h2H,1H2"",InChI,1D,N,Y
+2768099,15433,C=12N3C(=CC4=N5C(=CC=6N7C(C=C8N(=C(C1)C(=C8CCC(O)=O)C)[Mg]735)=C(C6C)C(CC(OC)=O)=O)C(=C4C)C=C)C(=C2C)C=C,SMILES,1D,N,Y
+2768102,15435,""InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)"",InChI,1D,N,Y
+2768100,15435,Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(CCC(O)=O)c5C)c(C=C)c4C)c(C=C)c3C,SMILES,1D,N,Y
+2768101,15435,UHSGPDMIQQYNAX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768103,15451,C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2768104,15463,JVNVHNHITFVWIX-FUEUKBNZSA-N,InChIKey,1D,N,Y
+2768105,15463,""InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1"",InChI,1D,N,Y
+2768106,15463,[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccccc1,SMILES,1D,N,Y
+2768108,15466,""InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1"",InChI,1D,N,Y
+2768109,15466,C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2768107,15466,MZFOKIKEPGUZEN-IBNUZSNCSA-N,InChIKey,1D,N,Y
+2768111,15467,CABVTRNMFUVUDM-VRHQGPGLSA-N,InChIKey,1D,N,Y
+2768110,15467,C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2768112,15467,""InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1"",InChI,1D,N,Y
+2768115,15484,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1,SMILES,1D,N,Y
+2768113,15484,JTBCMZVWWNFUFR-TYHXJLICSA-N,InChIKey,1D,N,Y
+2768114,15484,""InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2768118,15487,""InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1"",InChI,1D,N,Y
+2768117,15487,UYVZIWWBJMYRCD-ZMHDXICWSA-N,InChIKey,1D,N,Y
+2768116,15487,CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N,SMILES,1D,N,Y
+2768121,15498,DEPSOKCZMQPCBI-TYHXJLICSA-N,InChIKey,1D,N,Y
+2768120,15498,""InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2768119,15498,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1,SMILES,1D,N,Y
+2768123,15502,NVBINDTXSDBAEW-ITIYDSSPSA-N,InChIKey,1D,N,Y
+2768122,15502,""InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2768124,15502,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1,SMILES,1D,N,Y
+2768125,15510,IDJHMFITFRNMIE-CITAKDKDSA-N,InChIKey,1D,N,Y
+2768126,15510,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)o1,SMILES,1D,N,Y
+2768127,15510,""InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1"",InChI,1D,N,Y
+2768129,15520,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1,SMILES,1D,N,Y
+2768128,15520,""InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2768130,15520,IHXBZDHPKCDGKN-TYHXJLICSA-N,InChIKey,1D,N,Y
+2768132,15530,CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2768131,15530,""InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2768133,15530,YECLLIMZHNYFCK-RRNJGNTNSA-N,InChIKey,1D,N,Y
+2768134,15531,LTYOQGRJFJAKNA-DVVLENMVSA-N,InChIKey,1D,N,Y
+2768136,15531,""InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1"",InChI,1D,N,Y
+2768135,15531,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O,SMILES,1D,N,Y
+2768137,15532,""InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1"",InChI,1D,N,Y
+2768138,15532,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2768139,15532,DUAFKXOFBZQTQE-QSGBVPJFSA-N,InChIKey,1D,N,Y
+2768141,15554,""InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1"",InChI,1D,N,Y
+2768142,15554,YIBNHAJFJUQSRA-YNNPMVKQSA-N,InChIKey,1D,N,Y
+2768140,15554,CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2768144,15592,""InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2"",InChI,1D,N,Y
+2768143,15592,RNQHMTFBUSSBJQ-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2768145,15592,CC(C)C(C(O)C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2768147,15597,""InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1"",InChI,1D,N,Y
+2768148,15597,[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O,SMILES,1D,N,Y
+2768146,15597,CABHHUMGNFUZCZ-REOHCLBHSA-J,InChIKey,1D,N,Y
+2768149,15611,CNCC(O)=O,SMILES,1D,N,Y
+2768151,15611,FSYKKLYZXJSNPZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768150,15611,""InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)"",InChI,1D,N,Y
+2768153,15623,OCC(=O)[C@@H](O)CC(=O)C(O)=O,SMILES,1D,N,Y
+2768154,15623,IBGYNIRCYXIAON-VKHMYHEASA-N,InChIKey,1D,N,Y
+2768152,15623,""InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1"",InChI,1D,N,Y
+2768155,15634,""InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1"",InChI,1D,N,Y
+2768157,15634,[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O,SMILES,1D,N,Y
+2768156,15634,UXFQDXABPXWSTK-ZDUSSCGKSA-N,InChIKey,1D,N,Y
+2768160,15648,[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(O)ccc21,SMILES,1D,N,Y
+2768158,15648,""InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1"",InChI,1D,N,Y
+2768159,15648,ODMIEGVTNZNSLD-WFASDCNBSA-N,InChIKey,1D,N,Y
+2768162,15650,CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O,SMILES,1D,N,Y
+2768161,15650,""InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1"",InChI,1D,N,Y
+2768163,15650,OTZRAYGBFWZKMX-FRFVZSDQSA-N,InChIKey,1D,N,Y
+2768164,15662,NSMIMJYEKVSYMT-RMKNXTFCSA-N,InChIKey,1D,N,Y
+2768165,15662,C\C(CO)=C/CCC(C)(O)C=C,SMILES,1D,N,Y
+2768166,15662,""InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+"",InChI,1D,N,Y
+2768167,15672,""InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1"",InChI,1D,N,Y
+2768168,15672,FEWJPZIEWOKRBE-LWMBPPNESA-N,InChIKey,1D,N,Y
+2768169,15672,O[C@@H]([C@H](O)C(O)=O)C(O)=O,SMILES,1D,N,Y
+2768171,15690,[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2768172,15690,HIXLXYQKUSOMDM-FYGMKCHKSA-N,InChIKey,1D,N,Y
+2768170,15690,""InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1"",InChI,1D,N,Y
+2768173,15692,""InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1"",InChI,1D,N,Y
+2768174,15692,CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13,SMILES,1D,N,Y
+2768175,15692,YFYYWLWHOINTHH-FCHZLITKSA-N,InChIKey,1D,N,Y
+2768176,15695,""InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1"",InChI,1D,N,Y
+2768178,15695,LJCWONGJFPCTTL-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2768177,15695,N[C@@H](C(O)=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2768179,15703,""InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1"",InChI,1D,N,Y
+2768180,15703,[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(O)(=O)O)O)O)O)O)O)O,SMILES,1D,N,Y
+2768181,15703,ITPHOIFCAFNCLL-ASMJPISFSA-N,InChIKey,1D,N,Y
+2768182,15708,""InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+"",InChI,1D,N,Y
+2768184,15708,[O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2768183,15708,GTZCVFVGUGFEME-HNQUOIGGSA-K,InChIKey,1D,N,Y
+2768187,15714,COc1cc(cc(OC)c1O)\C=C\C(O)=O,SMILES,1D,N,Y
+2768186,15714,""InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+"",InChI,1D,N,Y
+2768185,15714,PCMORTLOPMLEFB-ONEGZZNKSA-N,InChIKey,1D,N,Y
+2768189,15724,UYPYRKYUKCHHIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768188,15724,""InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3"",InChI,1D,N,Y
+2768190,15724,C[N+](C)([O-])C,SMILES,1D,N,Y
+2768191,15726,CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C,SMILES,1D,N,Y
+2768193,15740,BDAGIHXWWSANSR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768192,15740,[H]C([O-])=O,SMILES,1D,N,Y
+2768194,15740,""InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1"",InChI,1D,N,Y
+2768195,15785,[H][C@](O)(COC=C[*])COP(O)(=O)OCCN,SMILES,1D,N,Y
+2768197,15815,PMZDQRJGMBOQBF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768196,15815,""InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)"",InChI,1D,N,Y
+2768198,15815,C12=C(C(=CC=N1)O)C=CC=C2,SMILES,1D,N,Y
+2768201,15830,GUAHPAJOXVYFON-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768199,15830,CC(N)C(=O)CCCCCC(O)=O,SMILES,1D,N,Y
+2768200,15830,""InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2768202,15833,""InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3"",InChI,1D,N,Y
+2768203,15833,CC(O)CCC=C(C)C,SMILES,1D,N,Y
+2768204,15833,OHEFFKYYKJVVOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768206,15855,""InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1"",InChI,1D,N,Y
+2768205,15855,O[C@@H]1[C@@H](CS(O)(=O)=O)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2768207,15855,FQANCGQCBCUSMI-JZMIEXBBSA-N,InChIKey,1D,N,Y
+2768209,15862,QUSNBJAOOMFDIB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768210,15862,CCN,SMILES,1D,N,Y
+2768208,15862,""InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3"",InChI,1D,N,Y
+2768211,15873,N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O,SMILES,1D,N,Y
+2768212,15873,""InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1"",InChI,1D,N,Y
+2768213,15873,XHMJOUIAFHJHBW-UKFBFLRUSA-N,InChIKey,1D,N,Y
+2768216,15878,UYMYPMGPARAZNU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768214,15878,""InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3"",InChI,1D,N,Y
+2768215,15878,CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12,SMILES,1D,N,Y
+2768218,15907,PTMHPRAIXMAOOB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768219,15907,NP(O)(O)=O,SMILES,1D,N,Y
+2768217,15907,""InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)"",InChI,1D,N,Y
+2768220,15913,C(CCCCCCCC)CCCCCCC[C@H](C(O)=O)O,SMILES,1D,N,Y
+2768222,15913,""InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1"",InChI,1D,N,Y
+2768221,15913,KIHBGTRZFAVZRV-QGZVFWFLSA-N,InChIKey,1D,N,Y
+2768225,15915,""InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1"",InChI,1D,N,Y
+2768224,15915,[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO,SMILES,1D,N,Y
+2768223,15915,KMSFWBYFWSKGGR-XRLZOAFQSA-N,InChIKey,1D,N,Y
+2768226,15937,""InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1"",InChI,1D,N,Y
+2768228,15937,BMRSEYFENKXDIS-OTCYKTEZSA-N,InChIKey,1D,N,Y
+2768227,15937,O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O,SMILES,1D,N,Y
+2768229,15949,FOOBQHKMWYGHCE-UWVGGRQHSA-O,InChIKey,1D,N,Y
+2768231,15949,C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O,SMILES,1D,N,Y
+2768230,15949,""InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1"",InChI,1D,N,Y
+2768234,15976,""InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H"",InChI,1D,N,Y
+2767379,327119,MNFORVFSTILPAW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767380,327119,""InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)"",InChI,1D,N,Y
+2767381,327119,O=C1CCN1,SMILES,1D,N,Y
+2767383,351351,""InChI=1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)"",InChI,1D,N,Y
+2767384,351351,HGDSWAFBFCKSIU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767382,351351,COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC,SMILES,1D,N,Y
+2767387,356445,""InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2767385,356445,YMAWOPBAYDPSLA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767386,356445,[NH3+]CC(=O)NCC([O-])=O,SMILES,1D,N,Y
+2767390,357241,""InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)"",InChI,1D,N,Y
+2767389,357241,Cc1cccc(C)c1NC(=O)CN,SMILES,1D,N,Y
+2767388,357241,IXYVBZOSGGJWCW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767393,367163,[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1,SMILES,1D,N,Y
+2767391,367163,CJBJHOAVZSMMDJ-HEXNFIEUSA-N,InChIKey,1D,N,Y
+2767392,367163,""InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1"",InChI,1D,N,Y
+2767396,378068,DEENHJZQBUGHHA-YJFMJMPZSA-N,InChIKey,1D,N,Y
+2767394,378068,""InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14-,15-,16+,17+,19+/m0/s1"",InChI,1D,N,Y
+2767395,378068,[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2767398,406059,COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C,SMILES,1D,N,Y
+2767399,406059,""InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1"",InChI,1D,N,Y
+2767397,406059,SEERZIQQUAZTOL-ANMDKAQQSA-M,InChIKey,1D,N,Y
+2767401,456216,XTWYTFMLZFPYCI-KQYNXXCUSA-K,InChIKey,1D,N,Y
+2767400,456216,""InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2767402,456216,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2767403,474053,""InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1"",InChI,1D,N,Y
+2767405,474053,[C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H],SMILES,1D,N,Y
+2767404,474053,MLYYVTUWGNIJIB-BXKDBHETSA-N,InChIKey,1D,N,Y
+2767407,490877,BXZVVICBKDXVGW-NKWVEPMBSA-N,InChIKey,1D,N,Y
+2767408,490877,OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O,SMILES,1D,N,Y
+2767406,490877,""InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1"",InChI,1D,N,Y
+2767409,497734,GHSJKUNUIHUPDF-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2767410,497734,NCCSC[C@H](N)C(O)=O,SMILES,1D,N,Y
+2767411,497734,""InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2767412,517248,QEEBRPGZBVVINN-BMPKRDENSA-N,InChIKey,1D,N,Y
+2767414,517248,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2,SMILES,1D,N,Y
+2767413,517248,""InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1"",InChI,1D,N,Y
+2767416,519567,""InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+"",InChI,1D,N,Y
+2767417,519567,COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1,SMILES,1D,N,Y
+2768232,15976,[H]C(=O)C(O)c1c[nH]c2ccccc12,SMILES,1D,N,Y
+2768233,15976,XKZDNWMDLGQXML-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768235,15994,""InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1"",InChI,1D,N,Y
+2768237,15994,[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2,SMILES,1D,N,Y
+2768236,15994,RAJWOBJTTGJROA-WZNAKSSCSA-N,InChIKey,1D,N,Y
+2768238,16029,IMOBSLOLPCWZKQ-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2768240,16029,CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O,SMILES,1D,N,Y
+2768239,16029,""InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1"",InChI,1D,N,Y
+2768243,16034,UUZLOPBEONRDRY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768241,16034,""InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)"",InChI,1D,N,Y
+2768242,16034,OC(=O)CNC(=N)NP(O)(O)=O,SMILES,1D,N,Y
+2768245,16050,""InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3"",InChI,1D,N,Y
+2768246,16050,CC(=O)N1C(=O)C(=O)c2ccccc12,SMILES,1D,N,Y
+2768244,16050,LPGDEHBASRKTDG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768249,16052,""InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3"",InChI,1D,N,Y
+2768247,16052,QQONPFPTGQHPMA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768248,16052,CC=C,SMILES,1D,N,Y
+2768252,16058,CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O,SMILES,1D,N,Y
+2768251,16058,""InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1"",InChI,1D,N,Y
+2768250,16058,VKPFEZAOAAZDPP-QCNSFQOVSA-N,InChIKey,1D,N,Y
+2768253,16062,OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](NC([*])=O)C=O,SMILES,1D,N,Y
+2768254,16066,""InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+"",InChI,1D,N,Y
+2768256,16066,CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O,SMILES,1D,N,Y
+2768255,16066,NCYCYZXNIZJOKI-IOUUIBBYSA-N,InChIKey,1D,N,Y
+2768258,16083,""InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1"",InChI,1D,N,Y
+2768259,16083,C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12,SMILES,1D,N,Y
+2768257,16083,VSANSNPZLCXLRK-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2768262,16093,IZFHMLDRUVYBGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768260,16093,""InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)"",InChI,1D,N,Y
+2768261,16093,CC(C(O)=O)C(=C)C(O)=O,SMILES,1D,N,Y
+2768263,16095,CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O,SMILES,1D,N,Y
+2768264,16095,""InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)"",InChI,1D,N,Y
+2768265,16095,VPVOXUSPXFPWBN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768268,16111,CCCC(=O)CC(=O)CCC,SMILES,1D,N,Y
+2768266,16111,ZDYWPVCQPUPOJV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768267,16111,""InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3"",InChI,1D,N,Y
+2768270,16135,KQNPFQTWMSNSAP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768271,16135,CC(C)C(O)=O,SMILES,1D,N,Y
+2768269,16135,""InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)"",InChI,1D,N,Y
+2768274,16142,OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2768272,16142,""InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1"",InChI,1D,N,Y
+2768273,16142,WTAHRPBPWHCMHW-LWKDLAHASA-N,InChIKey,1D,N,Y
+2768276,16146,""InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-"",InChI,1D,N,Y
+2768277,16146,FSQQTNAZHBEJLS-UPHRSURJSA-M,InChIKey,1D,N,Y
+2768275,16146,NC(=O)\C=C/C([O-])=O,SMILES,1D,N,Y
+2768280,16153,CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O,SMILES,1D,N,Y
+2768278,16153,KFEUJDWYNGMDBV-LODBTCKLSA-N,InChIKey,1D,N,Y
+2768279,16153,""InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1"",InChI,1D,N,Y
+2768283,16154,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O,SMILES,1D,N,Y
+2768282,16154,""InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1"",InChI,1D,N,Y
+2768281,16154,RGHNJXZEOKUKBD-QTBDOELSSA-N,InChIKey,1D,N,Y
+2768284,16157,QXKAIJAYHKCRRA-JJYYJPOSSA-M,InChIKey,1D,N,Y
+2768286,16157,OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O,SMILES,1D,N,Y
+2768285,16157,""InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1"",InChI,1D,N,Y
+2768289,16159,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O,SMILES,1D,N,Y
+2768287,16159,""InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3"",InChI,1D,N,Y
+2768288,16159,YJRLSCDUYLRBIZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768290,16180,OC(=O)CNC([*])=O,SMILES,1D,N,Y
+2768293,16187,GEJXSVNGWOSZPC-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768291,16187,[O-]C(=O)C1=NCCCC1,SMILES,1D,N,Y
+2768292,16187,""InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1"",InChI,1D,N,Y
+2768295,16190,O[C@H]1C=CC=C[C@H]1O,SMILES,1D,N,Y
+2768296,16190,YDRSQRPHLBEPTP-OLQVQODUSA-N,InChIKey,1D,N,Y
+2768294,16190,""InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+"",InChI,1D,N,Y
+2768298,16199,""InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)"",InChI,1D,N,Y
+2768297,16199,NC(N)=O,SMILES,1D,N,Y
+2768299,16199,XSQUKJJJFZCRTK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768300,16211,""InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+"",InChI,1D,N,Y
+2768302,16211,ADSGHWJRPOXXTD-NSCUHMNNSA-N,InChIKey,1D,N,Y
+2768301,16211,OC(=O)\C=C1OC(=O)C(Cl)=C\1,SMILES,1D,N,Y
+2768305,16221,""InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1"",InChI,1D,N,Y
+2768304,16221,OC[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2767415,519567,PACBGANPVNHGNP-RUDMXATFSA-N,InChIKey,1D,N,Y
+2767420,520527,""InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1"",InChI,1D,N,Y
+2767419,520527,HSTUUCOYVIWGLJ-DXUAHVLSSA-N,InChIKey,1D,N,Y
+2767418,520527,CC(C)=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,SMILES,1D,N,Y
+2767423,521051,DBGIVFWFUFKIQN-SECBINFHSA-N,InChIKey,1D,N,Y
+2767421,521051,CCN[C@H](C)Cc1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2767422,521051,""InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1"",InChI,1D,N,Y
+2767424,528918,WQDDUOYIJXNUHJ-WVLAUNTOSA-N,InChIKey,1D,N,Y
+2767426,528918,""InChI=1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1"",InChI,1D,N,Y
+2767425,528918,CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1,SMILES,1D,N,Y
+2767430,553827,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C,SMILES,1D,N,Y
+2767432,553827,ANZXOIAKUNOVQU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767431,553827,""InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3"",InChI,1D,N,Y
+2767434,563586,""InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3"",InChI,1D,N,Y
+2767435,563586,FXFYOPQLGGEACP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767433,563586,C1=C(C=C2C=CC(OC2=C1)=O)C,SMILES,1D,N,Y
+2767437,566519,""InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)"",InChI,1D,N,Y
+2767438,566519,[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O,SMILES,1D,N,Y
+2767436,566519,YTFVRYKNXDADBI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767441,650917,ZEAUHIZSRUAMQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767439,650917,""InChI=1S/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2"",InChI,1D,N,Y
+2767440,650917,O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12,SMILES,1D,N,Y
+2767444,691622,CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C,SMILES,1D,N,Y
+2767442,691622,BYXCFUMGEBZDDI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767443,691622,""InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)"",InChI,1D,N,Y
+2767446,741548,""InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)"",InChI,1D,N,Y
+2767445,741548,CCC(C(O)=O)C(O)=O,SMILES,1D,N,Y
+2767447,741548,UKFXDFUAPNAMPJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767450,746859,""InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1"",InChI,1D,N,Y
+2767449,746859,CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F,SMILES,1D,N,Y
+2767448,746859,MKPLKVHSHYCHOC-AHTXBMBWSA-N,InChIKey,1D,N,Y
+2767452,129,[H][C@@]1(CCC(=C)C=C1)C(C)C,SMILES,1D,N,Y
+2767453,129,""InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1"",InChI,1D,N,Y
+2767451,129,LFJQCDVYDGGFCH-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2767456,158,KRCZYMFUWVJCLI-LPEHRKFASA-N,InChIKey,1D,N,Y
+2767454,158,C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C,SMILES,1D,N,Y
+2767455,158,""InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1"",InChI,1D,N,Y
+2767457,227,BAVONGHXFVOKBV-NXEZZACHSA-N,InChIKey,1D,N,Y
+2767459,227,""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1"",InChI,1D,N,Y
+2767458,227,CC(=C)[C@@H]1CC=C(C)[C@H](O)C1,SMILES,1D,N,Y
+2767460,368,""InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1"",InChI,1D,N,Y
+2767461,368,[H]C(=O)C[C@@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2767462,368,NEHNMFOYXAPHSD-JTQLQIEISA-N,InChIKey,1D,N,Y
+2767463,488,CC1(C)C2CCC1(C)OC(=O)C2,SMILES,1D,N,Y
+2767465,488,""InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3"",InChI,1D,N,Y
+2767464,488,AXRMSBLBSHJLGO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767466,670,RQEUFEKYXDPUSK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767468,670,""InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3"",InChI,1D,N,Y
+2767467,670,CC(N)c1ccccc1,SMILES,1D,N,Y
+2767469,952,""InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)"",InChI,1D,N,Y
+2767470,952,OC(=O)Cc1c(O)cccc1O,SMILES,1D,N,Y
+2767471,952,CROCAQYJJNCZQH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767473,995,N\C(C(O)=O)=C(\C=C/C=O)C(O)=O,SMILES,1D,N,Y
+2767472,995,KACPVQQHDVBVFC-OIFXTYEKSA-N,InChIKey,1D,N,Y
+2767474,995,""InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-"",InChI,1D,N,Y
+2767477,1156,""InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1"",InChI,1D,N,Y
+2767476,1156,SWINWPBPEKHUOD-JPVZDGGYSA-N,InChIKey,1D,N,Y
+2767475,1156,[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21,SMILES,1D,N,Y
+2768303,16221,AWUCVROLDVIAJX-VKHMYHEASA-N,InChIKey,1D,N,Y
+2768306,16223,OGGXGZAMXPVRFZ-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768307,16223,""InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1"",InChI,1D,N,Y
+2768308,16223,C[As](C)([O-])=O,SMILES,1D,N,Y
+2768309,16251,CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(=O)[nH]c1=O)C(N)=N,SMILES,1D,N,Y
+2768310,16251,""InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9?,10-,13+,14-/m0/s1"",InChI,1D,N,Y
+2768311,16251,REIIQZAQCCFGIJ-LBLJTAPMSA-N,InChIKey,1D,N,Y
+2768312,16259,""InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1"",InChI,1D,N,Y
+2768314,16259,CBQJSKKFNMDLON-JTQLQIEISA-N,InChIKey,1D,N,Y
+2768313,16259,CC(=O)N[C@@H](Cc1ccccc1)C(O)=O,SMILES,1D,N,Y
+2768316,16260,IQUPABOKLQSFBK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768315,16260,""InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H"",InChI,1D,N,Y
+2768317,16260,Oc1ccccc1[N+]([O-])=O,SMILES,1D,N,Y
+2768318,16282,NC(NC(N)=O)C(O)=O,SMILES,1D,N,Y
+2768319,16282,VTFWFHCECSOPSX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768320,16282,""InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)"",InChI,1D,N,Y
+2768322,16301,""InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1"",InChI,1D,N,Y
+2768323,16301,IOVCWXUNBOPUCH-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768321,16301,[O-]N=O,SMILES,1D,N,Y
+2768324,16325,SMEROWZSTRWXGI-HVATVPOCSA-N,InChIKey,1D,N,Y
+2768325,16325,[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2,SMILES,1D,N,Y
+2768326,16325,""InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1"",InChI,1D,N,Y
+2768327,16352,OC1CN=C(C1)C(O)=O,SMILES,1D,N,Y
+2768328,16352,AOMLMYXPXUTBQH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768329,16352,""InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)"",InChI,1D,N,Y
+2768330,16380,CXBGOBGJHGGWIE-ACSXSLCXSA-N,InChIKey,1D,N,Y
+2768331,16380,""InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1"",InChI,1D,N,Y
+2768332,16380,[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H],SMILES,1D,N,Y
+2768334,16384,[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O,SMILES,1D,N,Y
+2768333,16384,CWVRJTMFETXNAD-NXLLHMKUSA-N,InChIKey,1D,N,Y
+2768335,16384,""InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1"",InChI,1D,N,Y
+2768337,16388,YHXHKYRQLYQUIH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768336,16388,OC(C(O)=O)c1ccc(O)cc1,SMILES,1D,N,Y
+2768338,16388,""InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)"",InChI,1D,N,Y
+2768341,16393,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO,SMILES,1D,N,Y
+2768339,16393,WWUZIQQURGPMPG-KRWOKUGFSA-N,InChIKey,1D,N,Y
+2768340,16393,""InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1"",InChI,1D,N,Y
+2768342,16405,QYNRIDLOTGRNML-IGQSMMPPSA-N,InChIKey,1D,N,Y
+2768344,16405,""InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1"",InChI,1D,N,Y
+2768343,16405,O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2768345,16409,""InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)"",InChI,1D,N,Y
+2768346,16409,Cc1ncc(C(O)=O)c(CO)c1O,SMILES,1D,N,Y
+2768347,16409,VJZTVPVXKYQRJZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768350,16425,MHASSCPGKAMILD-MIOJWWSHSA-N,InChIKey,1D,N,Y
+2768348,16425,C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O,SMILES,1D,N,Y
+2768349,16425,""InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1"",InChI,1D,N,Y
+2768353,16433,OC(=O)\C=C\c1ccc(O)c(O)c1,SMILES,1D,N,Y
+2768352,16433,QAIPRVGONGVQAS-DUXPYHPUSA-N,InChIKey,1D,N,Y
+2768351,16433,""InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+"",InChI,1D,N,Y
+2768355,16434,""InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3"",InChI,1D,N,Y
+2768356,16434,CC(=O)N(O)c1ccc(cc1)-c1ccccc1,SMILES,1D,N,Y
+2768354,16434,UNHSJQXRZCIATF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768358,16450,""InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1"",InChI,1D,N,Y
+2768357,16450,OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2768359,16450,MXHRCPNRJAMMIM-SHYZEUOFSA-N,InChIKey,1D,N,Y
+2768361,16455,""InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1"",InChI,1D,N,Y
+2768362,16455,[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C,SMILES,1D,N,Y
+2768360,16455,UVNXFLZMQCAWCP-RCTKLBHESA-N,InChIKey,1D,N,Y
+2768363,16485,HFSXHZZDNDGLQN-ZVIOFETBSA-N,InChIKey,1D,N,Y
+2768364,16485,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO,SMILES,1D,N,Y
+2768365,16485,""InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1"",InChI,1D,N,Y
+2767483,1395,OC(=O)c1cc(Br)c(O)c(Br)c1,SMILES,1D,N,Y
+2767481,1395,PHWAJJWKNLWZGJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767482,1395,""InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)"",InChI,1D,N,Y
+2767484,1670,""InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)"",InChI,1D,N,Y
+2767486,1670,CC(CNC(N)=O)C(O)=O,SMILES,1D,N,Y
+2767485,1670,PHENTZNALBMCQD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767489,1800,""InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3"",InChI,1D,N,Y
+2767488,1800,Cc1cc(Cl)ccc1O,SMILES,1D,N,Y
+2767487,1800,RHPUJHQBPORFGV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767490,1890,IIAGSABLXRZUSE-UFRBAHOGSA-N,InChIKey,1D,N,Y
+2767491,1890,""InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1"",InChI,1D,N,Y
+2767492,1890,COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12,SMILES,1D,N,Y
+2767494,1911,BNUHAJGCKIQFGE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767495,1911,""InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3"",InChI,1D,N,Y
+2767493,1911,COc1ccc(cc1)[N+]([O-])=O,SMILES,1D,N,Y
+2767498,2038,""InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1"",InChI,1D,N,Y
+2767496,2038,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,SMILES,1D,N,Y
+2767497,2038,NMUSYJAQQFHJEW-KVTDHHQDSA-N,InChIKey,1D,N,Y
+2767500,2065,LSTOUSIIVKMJBU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767499,2065,""InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)"",InChI,1D,N,Y
+2767501,2065,[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O,SMILES,1D,N,Y
+2767507,2311,YHIPILPTUVMWQT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767505,2311,Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1,SMILES,1D,N,Y
+2767506,2311,""InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2"",InChI,1D,N,Y
+2767510,2367,MITHUEHYZARDCT-SFHVURJKSA-N,InChIKey,1D,N,Y
+2767509,2367,""InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1"",InChI,1D,N,Y
+2767508,2367,CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1,SMILES,1D,N,Y
+2767512,2402,OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1,SMILES,1D,N,Y
+2767511,2402,NUKVZKPNSKJGBK-SPIKMXEPSA-N,InChIKey,1D,N,Y
+2767513,2402,""InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-"",InChI,1D,N,Y
+2767515,2413,KKMQGSAQSNGBOY-RKLWJJNISA-N,InChIKey,1D,N,Y
+2767516,2413,""InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11-,12-,15+,16-/m0/s1"",InChI,1D,N,Y
+2767514,2413,CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N,SMILES,1D,N,Y
+2767519,2437,COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12,SMILES,1D,N,Y
+2767517,2437,SMPZPKRDRQOOHT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767518,2437,""InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3"",InChI,1D,N,Y
+2767521,2439,RFRUYYQMUJRBAN-LKUPFZQBSA-N,InChIKey,1D,N,Y
+2767520,2439,[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl,SMILES,1D,N,Y
+2767522,2439,""InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1"",InChI,1D,N,Y
+2767525,2523,""InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1"",InChI,1D,N,Y
+2767524,2523,RLXRCZIALRMBJR-VRMMQTGXSA-N,InChIKey,1D,N,Y
+2767523,2523,[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C,SMILES,1D,N,Y
+2767528,2536,BZIKDLPHKDIUHH-PCYHDRSOSA-N,InChIKey,1D,N,Y
+2767526,2536,""InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1"",InChI,1D,N,Y
+2767527,2536,CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21,SMILES,1D,N,Y
+2767530,2542,IAKJNLGPQQXWAV-YINPGZOOSA-N,InChIKey,1D,N,Y
+2767531,2542,""InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1"",InChI,1D,N,Y
+2767529,2542,[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\C(CO)=C\CC\C(CO)=C\2)OC(=O)C(C)C,SMILES,1D,N,Y
+2767534,2618,NC12CC3CC(CC(C3)C1)C2,SMILES,1D,N,Y
+2767533,2618,""InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2"",InChI,1D,N,Y
+2767532,2618,DKNWSYNQZKUICI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767535,2620,CC1CC2OC(=O)C(=C)C2CC2(C)C(O)C3OC3C12,SMILES,1D,N,Y
+2768368,16493,AJPADPZSRRUGHI-RFZPGFLSSA-N,InChIKey,1D,N,Y
+2768366,16493,CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O,SMILES,1D,N,Y
+2768367,16493,""InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1"",InChI,1D,N,Y
+2768370,16497,NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1,SMILES,1D,N,Y
+2768371,16497,""InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2768369,16497,HAAZLUGHYHWQIW-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2768373,16507,CTPQAXVNYGZUAJ-XCMZKKERSA-N,InChIKey,1D,N,Y
+2768372,16507,""InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1"",InChI,1D,N,Y
+2768374,16507,O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O,SMILES,1D,N,Y
+2768377,16508,TXXHDPDFNKHHGW-CCAGOZQPSA-N,InChIKey,1D,N,Y
+2768376,16508,""InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-"",InChI,1D,N,Y
+2768375,16508,OC(=O)\C=C/C=C\C(O)=O,SMILES,1D,N,Y
+2768380,16513,""InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)"",InChI,1D,N,Y
+2768378,16513,OC(C(O)=O)C(O)=O,SMILES,1D,N,Y
+2768379,16513,ROBFUDYVXSDBQM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768383,16515,APVQTUURIRQYIT-NRJACJQQSA-N,InChIKey,1D,N,Y
+2768382,16515,""InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1"",InChI,1D,N,Y
+2768381,16515,Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2768386,16521,""InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1"",InChI,1D,N,Y
+2768384,16521,[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C,SMILES,1D,N,Y
+2768385,16521,CAHGCLMLTWQZNJ-BQNIITSRSA-N,InChIKey,1D,N,Y
+2768387,16524,""InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1"",InChI,1D,N,Y
+2768388,16524,DJPZSBANTAQNFN-PXQJOHHUSA-N,InChIKey,1D,N,Y
+2768389,16524,[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O,SMILES,1D,N,Y
+2768391,16567,RWZYAGGXGHYGMB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2768392,16567,Nc1ccccc1C([O-])=O,SMILES,1D,N,Y
+2768390,16567,""InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1"",InChI,1D,N,Y
+2768398,16587,[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O,SMILES,1D,N,Y
+2768396,16587,""InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1"",InChI,1D,N,Y
+2768397,16587,NKDFYOWSKOHCCO-YPVLXUMRSA-N,InChIKey,1D,N,Y
+2768401,16620,PSXWNITXWWECNY-SRPWTXKTSA-N,InChIKey,1D,N,Y
+2768400,16620,C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O,SMILES,1D,N,Y
+2768399,16620,""InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1"",InChI,1D,N,Y
+2768403,16629,Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1,SMILES,1D,N,Y
+2768404,16629,""InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)"",InChI,1D,N,Y
+2768402,16629,AGQJQCFEPUVXNK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768406,16633,C([C@@H](C(O)=O)N)[SeH],SMILES,1D,N,Y
+2768407,16633,""InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"",InChI,1D,N,Y
+2768405,16633,ZKZBPNGNEQAJSX-REOHCLBHSA-N,InChIKey,1D,N,Y
+2768411,16654,""InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1"",InChI,1D,N,Y
+2768410,16654,[H]C(=O)C(C)(C)[C@@H](O)C(O)=O,SMILES,1D,N,Y
+2768409,16654,HVMPYIKTQSOMHA-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2768414,16664,HXHWSAZORRCQMX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768412,16664,""InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)"",InChI,1D,N,Y
+2768413,16664,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,SMILES,1D,N,Y
+2768416,16680,N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O,SMILES,1D,N,Y
+2768417,16680,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,InChIKey,1D,N,Y
+2768415,16680,""InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1"",InChI,1D,N,Y
+2768418,16717,C\C(C(O)=O)=C(/CC(O)=O)C(O)=O,SMILES,1D,N,Y
+2767536,2620,XPNBRTWIMIGGMT-MIPSWGQUSA-N,InChIKey,1D,N,Y
+2767537,2620,""InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1"",InChI,1D,N,Y
+2767538,2622,[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C,SMILES,1D,N,Y
+2767540,2622,DBOVHQOUSDWAPQ-WTONXPSSSA-N,InChIKey,1D,N,Y
+2767539,2622,""InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1"",InChI,1D,N,Y
+2767542,2674,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,SMILES,1D,N,Y
+2767543,2674,OVCDSSHSILBFBN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767541,2674,""InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)"",InChI,1D,N,Y
+2767544,2747,""InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1"",InChI,1D,N,Y
+2767545,2747,O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\C=C\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2767546,2747,GVPIOFYEBVTHHT-WAUBIPOJSA-N,InChIKey,1D,N,Y
+2767548,2760,COc1cc(O)cc(OC)c1OC,SMILES,1D,N,Y
+2767547,2760,VTCDZPUMZAZMSB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767549,2760,""InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3"",InChI,1D,N,Y
+2767552,2853,""InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1"",InChI,1D,N,Y
+2767550,2853,C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1,SMILES,1D,N,Y
+2767551,2853,JNHKVMWTQCZYHK-CVZWCJCVSA-N,InChIKey,1D,N,Y
+2767553,2914,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC,SMILES,1D,N,Y
+2767554,2914,""InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2"",InChI,1D,N,Y
+2767555,2914,YXSLJKQTIDHPOT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767556,2979,""InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H"",InChI,1D,N,Y
+2767557,2979,OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1,SMILES,1D,N,Y
+2767558,2979,FXNFHKRTJBSTCS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767561,3048,""InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+"",InChI,1D,N,Y
+2767560,3048,GIJXKZJWITVLHI-PMOLBWCYSA-N,InChIKey,1D,N,Y
+2767559,3048,[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2767563,3077,UREBDLICKHMUKA-DVTGEIKXSA-N,InChIKey,1D,N,Y
+2767562,3077,[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,SMILES,1D,N,Y
+2767564,3077,""InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1"",InChI,1D,N,Y
+2767565,3104,CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1,SMILES,1D,N,Y
+2767567,3104,""InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-"",InChI,1D,N,Y
+2767566,3104,TUGAUFMQYWZJAB-FPLPWBNLSA-N,InChIKey,1D,N,Y
+2767568,3128,""InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+"",InChI,1D,N,Y
+2767570,3128,[H+].[H+].[O-]C(=O)\C=C\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,SMILES,1D,N,Y
+2767569,3128,VMDFASMUILANOL-WXXKFALUSA-N,InChIKey,1D,N,Y
+2767571,3157,""InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1"",InChI,1D,N,Y
+2767572,3157,C[C@@H]1CCc2c(C=O)cncc12,SMILES,1D,N,Y
+2767573,3157,OPRAONAUWNNOOV-SSDOTTSWSA-N,InChIKey,1D,N,Y
+2767576,3159,SJFIYVCSGNWVPJ-GKKOWQTJSA-N,InChIKey,1D,N,Y
+2767575,3159,""InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1"",InChI,1D,N,Y
+2767574,3159,[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O,SMILES,1D,N,Y
+2767578,3172,CC[N+](C)(C)Cc1ccccc1Br,SMILES,1D,N,Y
+2767577,3172,AAQOQKQBGPPFNS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767579,3172,""InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1"",InChI,1D,N,Y
+2767580,3179,Brc1ccccc1,SMILES,1D,N,Y
+2767582,3179,QARVLSVVCXYDNA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2767581,3179,InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,InChI,1D,N,Y
+2767583,3243,GMTYREVWZXJPLF-AFHUBHILSA-N,InChIKey,1D,N,Y
+2767585,3243,O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1,SMILES,1D,N,Y
+2767584,3243,""InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1"",InChI,1D,N,Y
+2767586,3286,[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC,SMILES,1D,N,Y
+2767587,3286,KORNTPPJEAJQIU-KJXAQDMKSA-N,InChIKey,1D,N,Y
+2768419,16717,NUZLRKBHOBPTQV-ARJAWSKDSA-N,InChIKey,1D,N,Y
+2768420,16717,""InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-"",InChI,1D,N,Y
+2768422,16729,""InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)"",InChI,1D,N,Y
+2768421,16729,TVISEJUYYBUVNV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768423,16729,[H]C(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2768425,16747,N[C@@H](CC(=C)C(N)=O)C(O)=O,SMILES,1D,N,Y
+2768424,16747,CEVQXWMPODOBRM-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2768426,16747,""InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1"",InChI,1D,N,Y
+2768429,16752,WLPXLNNUXMDSPG-UHNVWZDZSA-N,InChIKey,1D,N,Y
+2768428,16752,""InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1"",InChI,1D,N,Y
+2768427,16752,NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O,SMILES,1D,N,Y
+2768431,16777,""InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1"",InChI,1D,N,Y
+2768432,16777,COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O,SMILES,1D,N,Y
+2768433,16777,FDABVSXGAMFQQH-XZWHSSHBSA-N,InChIKey,1D,N,Y
+2768435,16817,HCFRWBBJISAZNK-IZLXSQMJSA-N,InChIKey,1D,N,Y
+2768434,16817,O[C@H]1CC[C@@H](CC1)C(O)=O,SMILES,1D,N,Y
+2768436,16817,""InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-"",InChI,1D,N,Y
+2768437,16818,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O,SMILES,1D,N,Y
+2768438,16818,JMVSBFJBMXQNJW-GIXZANJISA-N,InChIKey,1D,N,Y
+2768439,16818,""InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+"",InChI,1D,N,Y
+2768442,16822,WXCQAWGXWVRCGP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768441,16822,""InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3"",InChI,1D,N,Y
+2768440,16822,C[N+](C)(C)CCOS([O-])(=O)=O,SMILES,1D,N,Y
+2768444,16837,ZMRGXEJKZPRBPJ-SYQHCUMBSA-N,InChIKey,1D,N,Y
+2768443,16837,Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C,SMILES,1D,N,Y
+2768445,16837,""InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1"",InChI,1D,N,Y
+2768446,16840,""InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1"",InChI,1D,N,Y
+2768447,16840,HTJXTKBIUVFUAR-XHIBXCGHSA-N,InChIKey,1D,N,Y
+2768448,16840,C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,SMILES,1D,N,Y
+2768452,16861,""InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1"",InChI,1D,N,Y
+2768453,16861,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O,SMILES,1D,N,Y
+2768454,16861,DDJWTKQJOKVHBW-NZSRVPFOSA-N,InChIKey,1D,N,Y
+2768456,16867,FFEARJCKVFRZRR-SCSAIBSYSA-N,InChIKey,1D,N,Y
+2768457,16867,""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1"",InChI,1D,N,Y
+2768455,16867,CSCC[C@@H](N)C(O)=O,SMILES,1D,N,Y
+2768458,16869,RZPAKFUAFGMUPI-QESOVKLGSA-N,InChIKey,1D,N,Y
+2768459,16869,""InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1"",InChI,1D,N,Y
+2768460,16869,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,SMILES,1D,N,Y
+2768461,16874,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2768463,16874,HHJTWTPUPVQKNA-PIIMIWFASA-N,InChIKey,1D,N,Y
+2768462,16874,""InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1"",InChI,1D,N,Y
+2768466,16926,""InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)"",InChI,1D,N,Y
+2768465,16926,CC(N)CCC(N)C(O)=O,SMILES,1D,N,Y
+2768464,16926,CEVCRLBFUJAKOG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2768468,16929,JZNWSCPGTDBMEW-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2768469,16929,""InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1"",InChI,1D,N,Y
+2768467,16929,[H][C@](O)(CO)COP(O)(=O)OCCN,SMILES,1D,N,Y
+2768471,16957,""InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1"",InChI,1D,N,Y
+2768470,16957,WNKDGPXNFMMOEJ-RNJSZURPSA-N,InChIKey,1D,N,Y
+2768472,16957,[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O)[H],SMILES,1D,N,Y
+2768474,16977,""InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"",InChI,1D,N,Y
+2768475,16977,QNAYBMKLOCPYGJ-REOHCLBHSA-N,InChIKey,1D,N,Y
+2777699,61698,[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O,SMILES,1D,N,Y
+2777700,61698,""InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1"",InChI,1D,N,Y
+2777701,61698,KIENGQUGHPTFGC-JLAZNSOCSA-K,InChIKey,1D,N,Y
+2779579,62230,Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2778714,62004,[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP([O-])(=O)[O-])[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C([O-])=O)O[C@]%12(C([O-])=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O,SMILES,1D,N,Y
+2776856,61450,O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O,SMILES,1D,N,Y
+2776857,61450,""InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+"",InChI,1D,N,Y
+2776858,61450,WCJYZUFKKTYNLB-PFCALIJCSA-L,InChIKey,1D,N,Y
+2776917,61478,CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1,SMILES,1D,N,Y
+2776918,61478,""InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+"",InChI,1D,N,Y
+2776919,61478,WYGLLWYGQRUNLF-XZCMGSLHSA-N,InChIKey,1D,N,Y
+2778092,61790,""
+  Marvin  04061115072D          
+
+ 39 41  0  0  1  0            999 V2000
+   17.5150  -15.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   16.8005  -16.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   17.5150  -14.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   16.0861  -15.6923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   16.8005  -14.4548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   16.0861  -14.8673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   18.2295  -16.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   16.8005  -16.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   15.3716  -16.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   15.3716  -14.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   16.8005  -13.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.0861  -13.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3730  -14.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   20.3730  -15.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   19.6584  -14.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   19.6584  -16.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   18.9440  -14.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   18.9440  -15.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   21.0874  -14.4549    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
+   21.0874  -16.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.6584  -16.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   18.2295  -14.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.2295  -13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3753  -18.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   20.3691  -18.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   19.6584  -17.7441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   18.9460  -18.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   19.6567  -19.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+   18.9398  -18.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   21.0814  -17.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   21.0859  -19.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   19.6505  -20.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   18.2275  -19.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.0861  -17.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.0860  -18.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8019  -15.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5164  -16.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.3716  -16.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8019  -14.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  1  0  0  0  0
+  2  4  1  0  0  0  0
+  3  5  1  0  0  0  0
+  4  6  1  0  0  0  0
+  5  6  1  0  0  0  0
+  1  7  1  1  0  0  0
+  2  8  1  6  0  0  0
+  4  9  1  1  0  0  0
+  6 10  1  1  0  0  0
+  5 11  1  1  0  0  0
+ 12 11  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  1  0  0  0  0
+ 14 16  1  0  0  0  0
+ 15 17  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 18  1  0  0  0  0
+ 13 19  1  1  0  0  0
+ 14 20  1  6  0  0  0
+ 16 21  1  1  0  0  0
+ 18  7  1  6  0  0  0
+ 17 22  1  1  0  0  0
+ 22 23  1  0  0  0  0
+ 25 24  1  0  0  0  0
+ 26 24  1  0  0  0  0
+ 24 30  1  1  0  0  0
+ 28 25  1  0  0  0  0
+ 25 31  1  6  0  0  0
+ 27 26  1  0  0  0  0
+ 26 21  1  1  0  0  0
+ 29 27  1  0  0  0  0
+ 28 32  1  6  0  0  0
+ 29 28  1  0  0  0  0
+ 29 33  1  6  0  0  0
+  8 34  1  0  0  0  0
+ 34 35  1  0  0  0  0
+ 20 36  1  0  0  0  0
+ 36 37  1  0  0  0  0
+ 34 38  2  0  0  0  0
+ 36 39  2  0  0  0  0
+M  END
+",OC(=O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",QAIPRVGONGVQAS-UHFFFAOYSA-N,
+634657,CHEMBL253582,Small molecule,-0.32,0.0,-6.05,-0.85,,10.51,C4H12N2,88.15,2.0,2.0,2.0,4.0,6.0,BASE,88.15,88.1000,0.57,0.0,0.0,52.04,0.46,Y,3.0,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,KIDHWZJUCRJVML-UHFFFAOYSA-N,1,0,True,,False,0,C00089,C12H22O11,342.1162,342.2965,231 C1z C 27.5095 -14.68902 O2a O 26.4715 -15.61603 O2x O 28.6757 -13.84924 C1y C 27.9351 -15.98925 C1b C 26.5299 -13.69186 C1y C 25.2645 -16.31587 C1y C 29.8012 -14.66568 C1y C 29.3521 -15.98929 O1a O 27.1130 -17.126310 O1a O 25.2528 -14.274811 O2x O 24.0400 -15.616012 C1y C 25.2645 -17.715313 C1b C 31.1365 -14.245714 O1a O 30.1628 -17.132215 C1y C 22.8387 -16.321716 C1y C 24.0400 -18.415017 O1a O 26.4656 -18.415018 O1a O 31.9762 -15.371119 C1y C 22.8387 -17.715320 C1b C 21.6259 -15.616021 O1a O 24.0400 -19.814522 O1a O 21.6259 -18.415023 O1a O 20.5586 -16.5258,241 1 2 1 #Down2 1 3 13 1 4 14 1 5 15 6 2 1 #Down6 3 7 17 4 8 18 4 9 1 #Down9 5 10 110 6 11 111 6 12 112 7 13 1 #Down13 8 14 1 #Up14 11 15 115 12 16 116 12 17 1 #Down17 13 18 118 15 19 119 15 20 1 #Up20 16 21 1 #Up21 19 22 1 #Down22 20 23 123 7 8 124 16 19 1,17992,A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose.,342.2965,"
+  Marvin  06030913092D          
+
+ 23 24  0  0  1  0            999 V2000
+    9.2507   -5.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    8.7658   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   10.0757   -5.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   10.5606   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   10.3307   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    9.6632   -4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   11.1153   -4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.7284   -5.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.9958   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    8.5833   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.9958   -3.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.2813   -5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5668   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    6.8524   -3.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    6.1379   -3.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    6.1379   -4.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    6.8524   -5.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    7.5668   -3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8524   -6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4234   -3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8524   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4234   -5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1379   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  9  1  0  0  0  0
+  6  9  1  0  0  0  0
+  1  2  1  6  0  0  0
+  3  1  1  0  0  0  0
+  3  4  1  1  0  0  0
+  5  3  1  0  0  0  0
+  6  5  1  0  0  0  0
+  5  7  1  6  0  0  0
+  8  7  1  0  0  0  0
+  9 10  1  1  0  0  0
+ 10 11  1  0  0  0  0
+  9 12  1  6  0  0  0
+ 13 12  1  6  0  0  0
+ 17 13  1  0  0  0  0
+ 13 18  1  0  0  0  0
+ 14 15  1  0  0  0  0
+ 15 16  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 14 18  1  0  0  0  0
+ 17 19  1  6  0  0  0
+ 15 20  1  6  0  0  0
+ 14 21  1  1  0  0  0
+ 16 22  1  1  0  0  0
+ 21 23  1  0  0  0  0
+M  END
+",OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",CZMRCDWAGMRECN-UGDNZRGBSA-N,
+551550,CHEMBL46257,Small molecule,8.91,0.0,8.05,8.05,13.07,,C40H52O4,596.85,4.0,4.0,2.0,2.0,44.0,NEUTRAL,596.85,596.3866,1.27,2.0,2.0,74.6,0.25,N,10.0,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O,"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",MQZIGYBFDRPAKN-UWFIBFSHSA-N,0,0,False,,False,0,C02896,C2H8N2(C2H4)n,,,61 N1a N 13.0200 -15.61002 C1b C 14.2324 -16.31003 C1b C 15.9349 -15.61004 C1b C 17.1473 -16.31005 C1b C 18.9197 -15.61006 N1a N 20.1322 -16.3100,51 1 2 12 2 3 13 3 4 14 4 5 15 5 6 1,17148,"A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh.",88.1515,"
+  Marvin  10040710232D          
+
+  6  5  0  0  0  0            999 V2000
+   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7862   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7862    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  1  0  0  0  0
+  2  4  1  0  0  0  0
+  3  5  1  0  0  0  0
+  4  6  1  0  0  0  0
+M  END
+",NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,KIDHWZJUCRJVML-UHFFFAOYSA-N,
+1070662,CHEMBL1255871,Small molecule,6.33,0.0,4.73,7.15,4.95,,C18H36O2,284.48,1.0,2.0,1.0,1.0,20.0,ACID,284.48,284.2715,0.35,1.0,1.0,37.3,0.34,N,16.0,CCCCCCCCCCCCCCCCCC(=O)O,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,1,0,False,,False,0,C08580,C40H52O4,596.3866,596.8385,441 C2y C 14.9372 -20.88632 C1z C 13.7373 -20.18863 C2y C 14.9372 -22.29054 C2b C 16.1541 -20.19705 C1x C 12.5119 -20.88636 C1a C 13.0139 -18.97167 C1a C 14.4182 -18.97168 C5x C 13.7373 -22.99699 C1a C 16.1541 -22.996910 C2b C 17.3627 -20.894911 C1y C 12.5119 -22.290512 O5x O 13.7373 -24.401113 C2c C 18.5710 -20.205614 O1a O 11.3120 -22.988515 C2b C 19.7882 -20.903316 C1a C 18.5710 -18.801417 C2b C 20.9881 -20.214018 C2b C 22.2134 -20.911919 C2c C 23.4220 -20.222620 C2b C 24.6389 -20.920321 C1a C 23.4304 -18.818422 C2b C 25.8472 -20.231023 C2b C 27.0558 -20.929024 C2b C 28.2641 -20.231025 C2c C 29.4810 -20.929026 C2b C 30.6896 -20.239727 C1a C 29.4726 -22.333028 C2b C 31.9065 -20.937429 C2b C 33.1234 -20.248130 C2c C 34.3404 -20.946031 C2b C 35.5489 -20.256732 C1a C 34.3933 -22.358633 C2b C 36.7572 -20.954434 C2y C 37.9658 -20.265135 C1z C 39.1741 -20.963036 C2y C 37.9658 -18.860837 C1x C 40.3910 -20.265138 C1a C 39.8720 -22.171339 C1a C 38.8081 -22.315940 C5x C 39.1741 -18.163141 C1a C 36.7572 -18.154542 C1y C 40.3910 -18.869543 O5x O 39.1741 -16.758944 O1a O 41.6080 -18.1461,451 1 2 12 1 3 23 1 4 14 2 5 15 2 6 16 2 7 17 3 8 18 3 9 19 4 10 210 5 11 111 8 12 212 10 13 113 11 14 1 #Up14 13 15 215 13 16 116 15 17 117 17 18 218 18 19 119 19 20 220 19 21 121 20 22 122 22 23 223 23 24 124 24 25 225 25 26 126 25 27 127 26 28 228 28 29 129 29 30 230 30 31 131 30 32 132 31 33 233 33 34 134 34 35 135 34 36 236 35 37 137 35 38 138 35 39 139 36 40 140 36 41 141 37 42 142 40 43 243 42 44 1 #Up44 8 11 145 40 42 1,40968,"A carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein.",596.8385,"
+  Marvin  03040600062D          
+
+ 44 45  0  0  0  0            999 V2000
+   -5.3581   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.6436    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9292   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.6436    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2147    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5002   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7857    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0713   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7857    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3568    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3577   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.0721    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7866   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5011    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7866   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.2155   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9300    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.6445   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3590    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.6445   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.7879    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.7879    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0734   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.2168    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5024    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0734    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.2168    1.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    7.5024    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.9313    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    7.9149   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5024   -0.2016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
+    7.0899   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -7.5015   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -8.2160   -1.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   -6.7870   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -6.7870   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -6.0726    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -8.2160   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -7.5015    0.2109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
+   -6.0726   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -7.5015   -2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -8.9305   -1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -7.9140    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -7.0890    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 37  1  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  2  4  1  0  0  0  0
+  3  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  2  0  0  0  0
+  7  9  1  0  0  0  0
+  8 10  1  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 13  2  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  1  0  0  0  0
+ 14 16  2  0  0  0  0
+ 16 17  1  0  0  0  0
+ 17 18  2  0  0  0  0
+ 18 19  1  0  0  0  0
+ 18 20  1  0  0  0  0
+ 19 23  2  0  0  0  0
+ 22 26  1  0  0  0  0
+ 25 28  2  0  0  0  0
+ 27 29  1  1  0  0  0
+ 31 30  1  0  0  0  0
+ 31 32  1  0  0  0  0
+ 33 41  2  0  0  0  0
+ 33 34  1  0  0  0  0
+ 34 42  1  1  0  0  0
+ 36 33  1  0  0  0  0
+ 35 36  2  0  0  0  0
+ 36 40  1  0  0  0  0
+ 35 37  1  0  0  0  0
+ 38 34  1  0  0  0  0
+ 39 38  1  0  0  0  0
+ 35 39  1  0  0  0  0
+ 39 43  1  0  0  0  0
+ 39 44  1  0  0  0  0
+ 25 27  1  0  0  0  0
+ 22 25  1  0  0  0  0
+ 21 22  2  0  0  0  0
+ 21 23  1  0  0  0  0
+ 24 27  1  0  0  0  0
+ 31 24  1  0  0  0  0
+ 21 31  1  0  0  0  0
+M  END
+",CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C,"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",MQZIGYBFDRPAKN-UWFIBFSHSA-N,
+580448,CHEMBL46403,Small molecule,2.82,1.0,3.43,3.43,10.59,,C10H14O,150.22,1.0,1.0,1.0,1.0,11.0,NEUTRAL,150.22,150.1045,0.35,0.0,0.0,20.23,0.65,Y,1.0,Cc1ccc(C(C)C)c(O)c1,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,0,0,False,,False,0,,,,,,,28842,"A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and  plastics.",284.478,"QIQXTHQIDYTFRH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2709230,28846,""InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1"",InChI,1D,N,Y
+2709229,28846,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1,SMILES,1D,N,Y
+2709228,28846,FTDHDKPUHBLBTL-SHYZEUOFSA-N,InChIKey,1D,N,Y
+2709231,28850,O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2709233,28850,QHWZTVCCBMIIKE-SHYZEUOFSA-N,InChIKey,1D,N,Y
+2710218,34193,""InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+"",InChI,1D,N,Y
+2710216,34193,JRQFCUCILBFUNR-QURGRASLSA-N,InChIKey,1D,N,Y
+2710221,34221,HLQDGCWIOSOMDP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2710220,34221,Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl,SMILES,1D,N,Y
+2710219,34221,InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H,InChI,1D,N,Y
+2710223,34292,""InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)"",InChI,1D,N,Y
+2710222,34292,Sc1nc2ccccc2s1,SMILES,1D,N,Y
+2710224,34292,YXIWHUQXZSMYRE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2710227,34295,""InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)"",InChI,1D,N,Y
+2710225,34295,CCCCCCCCCCCCCCC(OC)C(O)=O,SMILES,1D,N,Y
+2710226,34295,YNBIUHDYZWCBSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2710230,34306,NNDIXBJHNLFJJP-DTLRTWKJSA-N,InChIKey,1D,N,Y
+2710228,34306,""InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-"",InChI,1D,N,Y
+2710229,34306,OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2710233,34361,Oc1ccc(cc1)C1CC(=O)c2ccccc2O1,SMILES,1D,N,Y
+2710232,34361,ZLHVIYHWWQYJID-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2710231,34361,""InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2"",InChI,1D,N,Y
+2710236,34440,CCCCCCCCCc1ccc(O)cc1,SMILES,1D,N,Y
+2710235,34440,IGFHQQFPSIBGKE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2710234,34440,""InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3"",InChI,1D,N,Y
+2710237,34471,""InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2"",InChI,1D,N,Y
+2710238,34471,Oc1ccc2OC(CC(=O)c2c1)c1ccccc1,SMILES,1D,N,Y
+2710239,34471,XYHWPQUEOOBIOW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2710241,34480,""InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3"",InChI,1D,N,Y
+2710242,34480,CCOc1ccc2nc3ccc(=O)cc3oc2c1,SMILES,1D,N,Y
+2710240,34480,CRCWUBLTFGOMDD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2710245,34497,LIYCOTUUWOESJK-VBLHFSPLSA-N,InChIKey,1D,N,Y
+2710244,34497,CCCCC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/CCCC(O)=O,SMILES,1D,N,Y
+2713589,49224,""InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3"",InChI,1D,N,Y
+2713591,49246,[H][C@@]1(CCC(C)=CC1)C(\C)=C/CC=C(C)C,SMILES,1D,N,Y
+2713592,49246,YHBUQBJHSRGZNF-XIEDVDOYSA-N,InChIKey,1D,N,Y
+2713593,49246,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1"",InChI,1D,N,Y
+2713594,49254,C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)(O)=O,SMILES,1D,N,Y
+2713595,49254,""InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1"",InChI,1D,N,Y
+2713596,49254,VACHUYIREGFMSP-IRXDYDNUSA-N,InChIKey,1D,N,Y
+2713599,49256,VUQLHQFKACOHNZ-LURJTMIESA-M,InChIKey,1D,N,Y
+2713597,49256,CC[C@](O)(C(C)=O)C([O-])=O,SMILES,1D,N,Y
+2713598,49256,""InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1"",InChI,1D,N,Y
+2713602,49266,XZRVRYFILCSYSP-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2713601,49266,[H][C@]1(CCC(C)=CC1)C(=C)CCC=C(C)C,SMILES,1D,N,Y
+2713600,49266,""InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1"",InChI,1D,N,Y
+2713605,49268,""InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)"",InChI,1D,N,Y
+2713604,49268,BWHGMFYTDQEALD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713603,49268,NCCCC(=O)C(O)=O,SMILES,1D,N,Y
+2713607,49285,""InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+"",InChI,1D,N,Y
+2713606,49285,CC\C=C\CC(O)=O,SMILES,1D,N,Y
+2713608,49285,XXHDAWYDNSXJQM-ONEGZZNKSA-N,InChIKey,1D,N,Y
+2713609,49287,MHLPKAGDPWUOOT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713610,49287,C1CC2CC12,SMILES,1D,N,Y
+2713611,49287,""InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2"",InChI,1D,N,Y
+2713613,49294,HZHMFZAKYSAIGU-YINSCCIPSA-N,InChIKey,1D,N,Y
+2713614,49294,""InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1"",InChI,1D,N,Y
+2713612,49294,CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/CCO,SMILES,1D,N,Y
+2713617,49310,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c12,SMILES,1D,N,Y
+2713615,49310,SYPRQIWERSQQNL-KQYNXXCUSA-O,InChIKey,1D,N,Y
+2713616,49310,""InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1"",InChI,1D,N,Y
+2713619,49313,[H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1,SMILES,1D,N,Y
+2713618,49313,HAVYZKHVTLAPDZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713620,49313,""InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3"",InChI,1D,N,Y
+2713638,49385,NCCCCCCCCCCCCN,SMILES,1D,N,Y
+2713636,49385,InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2,InChI,1D,N,Y
+2713637,49385,QFTYSVGGYOXFRQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713590,49224,CC1=CC2C(CC1)C(C)=CCCC2(C)C,SMILES,1D,N,Y
+2711747,41500,OBKXEAXTFZPCHS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2711748,41500,OC(=O)CCCc1ccccc1,SMILES,1D,N,Y
+2711749,41500,""InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)"",InChI,1D,N,Y
+2711761,41539,""InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1"",InChI,1D,N,Y
+2711760,41539,ZZQWQNAZXFNSEP-JCOQVFCVSA-N,InChIKey,1D,N,Y
+2711759,41539,CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC,SMILES,1D,N,Y
+2712378,43968,""InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1"",InChI,1D,N,Y
+2712377,43968,[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O,SMILES,1D,N,Y
+2712386,43986,OWRDTHWSVNWFAZ-WOUKDFQISA-N,InChIKey,1D,N,Y
+2712388,43986,CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2712387,43986,""InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1"",InChI,1D,N,Y
+2712376,43967,CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2712375,43967,""InChI=1S/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/t5-,7-,8-,11-/m1/s1"",InChI,1D,N,Y
+2712402,44032,CBVCZFGXHXORBI-PXQQMZJSSA-N,InChIKey,1D,N,Y
+2712403,44032,""InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1"",InChI,1D,N,Y
+2712401,44032,CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1,SMILES,1D,N,Y
+2712379,43968,DMJNNHOOLUXYBV-PQTSNVLCSA-N,InChIKey,1D,N,Y
+2712426,44111,OC(=O)CCS,SMILES,1D,N,Y
+2712425,44111,""InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)"",InChI,1D,N,Y
+2712427,44111,DKIDEFUBRARXTE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713646,49402,""InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3"",InChI,1D,N,Y
+2713645,49402,BHNHHSOHWZKFOX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713647,49402,Cc1cc2ccccc2[nH]1,SMILES,1D,N,Y
+2711791,41609,""InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2"",InChI,1D,N,Y
+2711790,41609,BVKZGUZCCUSVTD-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2711789,41609,[O-]C([O-])=O,SMILES,1D,N,Y
+2711793,41617,Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1,SMILES,1D,N,Y
+2711794,41617,""InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1"",InChI,1D,N,Y
+2711792,41617,HVMGGHDPXHODHE-AWEZNQCLSA-N,InChIKey,1D,N,Y
+2711810,41674,O=C1CCCCC1=O,SMILES,1D,N,Y
+2711812,41674,InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2,InChI,1D,N,Y
+2711811,41674,OILAIQUEIWYQPH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712460,44229,OS(=O)(=O)c1ccc2ccccc2c1,SMILES,1D,N,Y
+2712459,44229,""InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)"",InChI,1D,N,Y
+2712458,44229,KVBGVZZKJNLNJU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712461,44237,CCCCNS(=O)(=O)c1ccccc1,SMILES,1D,N,Y
+2712462,44237,""InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3"",InChI,1D,N,Y
+2712463,44237,IPRJXAGUEGOFGG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712941,46331,NYFAQDMDAFCWPU-UVCHAVPFSA-N,InChIKey,1D,N,Y
+2712943,46331,""InChI=1S/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+"",InChI,1D,N,Y
+2712942,46331,COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,SMILES,1D,N,Y
+2712957,46371,NQAUNZZEYKWTHM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712956,46371,""InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)"",InChI,1D,N,Y
+2712958,46371,OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1,SMILES,1D,N,Y
+2712960,46372,COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O,SMILES,1D,N,Y
+2712961,46372,""InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+"",InChI,1D,N,Y
+2712959,46372,SQQWBSBBCSFQGC-JLHYYAGUSA-N,InChIKey,1D,N,Y
+2712977,46432,[C@H]1(O)[C@H](O)[C@@H](O)[C@H](O1)CO,SMILES,1D,N,Y
+2712979,46432,""InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5-/m1/s1"",InChI,1D,N,Y
+2712978,46432,HMFHBZSHGGEWLO-KKQCNMDGSA-N,InChIKey,1D,N,Y
+2713673,49544,InChI=1S/Cr/q+3,InChI,1D,N,Y
+2713674,49544,[Cr+3],SMILES,1D,N,Y
+2713672,49544,BFGKITSFLPAWGI-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713678,49603,BCFGMOOMADDAQU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713680,49603,CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,SMILES,1D,N,Y
+2713679,49603,""InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)"",InChI,1D,N,Y
+2713686,49639,NGYIMTKLQULBOO-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2713684,49639,Br[Hg]Br,SMILES,1D,N,Y
+2713685,49639,InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2,InChI,1D,N,Y
+2713699,49703,[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC\C(C)=C/C(=O)O2)O1,SMILES,1D,N,Y
+2713700,49703,""InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1"",InChI,1D,N,Y
+2713701,49703,NSHPHXHGRHSMIK-JRIKCGFMSA-N,InChIKey,1D,N,Y
+2713708,49727,""InChI=1S/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1"",InChI,1D,N,Y
+2713710,49727,QWSOAYZXYZDDPB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2713709,49727,CC(=O)O[Hg+],SMILES,1D,N,Y
+2712483,44303,JZKXXXDKRQWDET-QMMMGPOBSA-N,InChIKey,1D,N,Y
+2712482,44303,""InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"",InChI,1D,N,Y
+2712484,44303,N[C@@H](Cc1cccc(O)c1)C(O)=O,SMILES,1D,N,Y
+2713731,49786,InChI=1S/Ni/q+2,InChI,1D,N,Y
+2713730,49786,[Ni++],SMILES,1D,N,Y
+2713729,49786,VEQPNABPJHWNSG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713744,49826,KHIWWQKSHDUIBK-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2713745,49826,""InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1"",InChI,1D,N,Y
+2713746,49826,[O-]I(=O)(=O)=O,SMILES,1D,N,Y
+2713748,49828,InChI=1S/Pr,InChI,1D,N,Y
+2713749,49828,[Pr],SMILES,1D,N,Y
+2713747,49828,PUDIUYLPXJFUGB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713750,49832,InChI=1S/Pt/q+2,InChI,1D,N,Y
+2713751,49832,HRGDZIGMBDGFTC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713752,49832,[Pt++],SMILES,1D,N,Y
+2713754,49837,IDPURXSQCKYKIJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713753,49837,""InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3"",InChI,1D,N,Y
+2713755,49837,COc1ccc(CN)cc1,SMILES,1D,N,Y
+2713758,49840,""InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1"",InChI,1D,N,Y
+2713756,49840,ZKDXRFMOHZVXSG-HNNXBMFYSA-N,InChIKey,1D,N,Y
+2713757,49840,CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1,SMILES,1D,N,Y
+2711898,42023,InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3,InChI,1D,N,Y
+2711897,42023,WAMKWBHYPYBEJY-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2711899,42023,CC1=C(C)C(=O)C(C)=C(C)C1=O,SMILES,1D,N,Y
+2711900,42034,SQWOBSHRAUJBNP-IBGZPJMESA-N,InChIKey,1D,N,Y
+2711901,42034,""InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1"",InChI,1D,N,Y
+2711902,42034,OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O,SMILES,1D,N,Y
+2712495,44331,""InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1"",InChI,1D,N,Y
+2712496,44331,KFEUJDWYNGMDBV-RCBHQUQDSA-N,InChIKey,1D,N,Y
+2712494,44331,O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO,SMILES,1D,N,Y
+2712497,44337,C(C([O-])=O)C[C@@H](C([O-])=O)NC(=O)C,SMILES,1D,N,Y
+2712498,44337,RFMMMVDNIPUKGG-YFKPBYRVSA-L,InChIKey,1D,N,Y
+2712499,44337,""InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1"",InChI,1D,N,Y
+2712490,44312,""InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1"",InChI,1D,N,Y
+2712502,44348,CCN1C(=O)CCC1=O,SMILES,1D,N,Y
+2712501,44348,GHAZCVNUKKZTLG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712500,44348,""InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3"",InChI,1D,N,Y
+2712488,44312,C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O,SMILES,1D,N,Y
+2712515,44394,KGVDBJQLTHWAJF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712516,44394,C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F,SMILES,1D,N,Y
+2712517,44394,""InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1"",InChI,1D,N,Y
+2712489,44312,MSFSPUZXLOGKHJ-KTZFPWNASA-N,InChIKey,1D,N,Y
+2712537,44602,""InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+"",InChI,1D,N,Y
+2713009,46502,[O-][W]([O-])(=O)=O,SMILES,1D,N,Y
+2713008,46502,PBYZMCDFOULPGH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713007,46502,InChI=1S/4O.W/q;;2*-1;,InChI,1D,N,Y
+2713010,46515,OIRDTQYFTABQOQ-GAWUUDPSSA-N,InChIKey,1D,N,Y
+2713012,46515,""InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1"",InChI,1D,N,Y
+2713011,46515,[C@@H]1(O[C@H]([C@@H]([C@H]1O)O)N2C=3C(=C(N=CN3)N)N=C2)CO,SMILES,1D,N,Y
+2713019,46534,N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O,SMILES,1D,N,Y
+2713021,46534,VIIAUOZUUGXERI-ZETCQYMHSA-N,InChIKey,1D,N,Y
+2713020,46534,""InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1"",InChI,1D,N,Y
+2713030,46550,""InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2"",InChI,1D,N,Y
+2713029,46550,DTPCFIHYWYONMD-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713028,46550,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2713033,46557,OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O,SMILES,1D,N,Y
+2713032,46557,""InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)"",InChI,1D,N,Y
+2713031,46557,XRASPMIURGNCCH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713041,46577,""InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1"",InChI,1D,N,Y
+2713040,46577,GSDSWSVVBLHKDQ-SNVBAGLBSA-N,InChIKey,1D,N,Y
+2713042,46577,C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O,SMILES,1D,N,Y
+2713048,46611,RYYWUUFWQRZTIU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713046,46611,""InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)"",InChI,1D,N,Y
+2713047,46611,OP(O)(O)=S,SMILES,1D,N,Y
+2713049,46625,Cl*,SMILES,1D,N,Y
+2713050,46632,Clc1cccc(Cl)c1NC1=NCCN1,SMILES,1D,N,Y
+2713051,46632,GJSURZIOUXUGAL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713052,46632,""InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)"",InChI,1D,N,Y
+2713054,46645,CC(C)CO,SMILES,1D,N,Y
+2713055,46645,ZXEKIIBDNHEJCQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713053,46645,""InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3"",InChI,1D,N,Y
+2713057,46669,""InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1"",InChI,1D,N,Y
+2713056,46669,[H][C@](O)(CO)C(=O)C=O,SMILES,1D,N,Y
+2713058,46669,QIWGRQHMGMSMQJ-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2713061,46704,CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O,SMILES,1D,N,Y
+2713059,46704,""InChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1"",InChI,1D,N,Y
+2713060,46704,PBSHTCWJMNLCFN-QMGXLNLGSA-N,InChIKey,1D,N,Y
+2714041,51218,InChI=1S/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2,InChI,1D,N,Y
+2714042,51218,PODBBOVVOGJETB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714043,51218,c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Zn]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31,SMILES,1D,N,Y
+2714045,51223,AJTVLLMGTHJMEF-GFCCVEGCSA-N,InChIKey,1D,N,Y
+2714046,51223,""InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1"",InChI,1D,N,Y
+2714044,51223,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O,SMILES,1D,N,Y
+2714047,51240,""InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1"",InChI,1D,N,Y
+2714048,51240,[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12,SMILES,1D,N,Y
+2714049,51240,XJMOSONTPMZWPB-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2714051,51251,CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C,SMILES,1D,N,Y
+2714050,51251,UOEYZAXKBKAKRO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714052,51251,""InChI=1S/C66H84O6/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)68)21-43-31-52(64(10,11)12)33-45(58(43)70)23-47-35-54(66(16,17)18)36-48(60(47)72)24-46-34-53(65(13,14)15)32-44(59(46)71)22-42-30-51(63(7,8)9)28-40(57(42)69)20-38(26-49)55(37)67/h25-36,67-72H,19-24H2,1-18H3"",InChI,1D,N,Y
+2714055,51282,IFMHGOADXGYWMO-KVQBGUIXSA-N,InChIKey,1D,N,Y
+2714053,51282,CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O,SMILES,1D,N,Y
+2714054,51282,""InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1"",InChI,1D,N,Y
+2714057,51295,InChI=1S/C16H10O2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-10H,InChI,1D,N,Y
+2714058,51295,[H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12,SMILES,1D,N,Y
+2714056,51295,SBRUFOSORMQHES-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714059,51311,""InChI=1S/C2H3Br/c1-2-3/h2H,1H2"",InChI,1D,N,Y
+2714060,51311,BrC=C,SMILES,1D,N,Y
+2714061,51311,INLLPKCGLOXCIV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714062,51327,C=Cc1cccc2ccccc12,SMILES,1D,N,Y
+2714063,51327,IGGDKDTUCAWDAN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714064,51327,""InChI=1S/C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-9H,1H2"",InChI,1D,N,Y
+2714067,51329,""InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m1/s1"",InChI,1D,N,Y
+2714066,51329,C1(CCCCC1)[C@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O,SMILES,1D,N,Y
+2714065,51329,XIQVNETUBQGFHX-JOCHJYFZSA-N,InChIKey,1D,N,Y
+2714069,51330,""InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/t22-;/m1./s1"",InChI,1D,N,Y
+2714070,51330,[H+].[Cl-].C1(CCCCC1)[C@@](C(OCC#CCN(CC)CC)=O)(C2=CC=CC=C2)O,SMILES,1D,N,Y
+2714068,51330,SWIJYDAEGSIQPZ-VZYDHVRKSA-N,InChIKey,1D,N,Y
+2714071,51334,OS[*],SMILES,1D,N,Y
+2714072,51352,""InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1"",InChI,1D,N,Y
+2714074,51352,BVGLIYRKPOITBQ-ANPZCEIESA-N,InChIKey,1D,N,Y
+2714073,51352,[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O,SMILES,1D,N,Y
+2714075,51376,[H][C][H],SMILES,1D,N,Y
+2714077,51376,InChI=1S/CH2/h1H2,InChI,1D,N,Y
+2714076,51376,HZVOZRGWRWCICA-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714080,51384,CIWBSHSKHKDKBQ-MVHIGOERSA-N,InChIKey,1D,N,Y
+2714078,51384,""InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1"",InChI,1D,N,Y
+2714079,51384,[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO,SMILES,1D,N,Y
+2714083,51385,InChI=1S/C96H24/c1-2-26-14-38-16-28-5-6-30-18-40-20-32-9-11-35-23-42-24-36-12-10-34-22-41-21-33-8-7-31-19-39-17-29-4-3-27-15-37-13-25(1)43-44(26)62-56(38)64-46(28)48(30)66-58(40)68-51(32)53(35)71-60(42)72-54(36)52(34)70-59(41)69-50(33)49(31)67-57(39)65-47(29)45(27)63-55(37)61(43)73-74(62)86-76(64)78(66)88-81(68)83(71)90-84(72)82(70)89-80(69)79(67)87-77(65)75(63)85(73)91-92(86)94(88)96(90)95(89)93(87)91/h1-24H,InChI,1D,N,Y
+2714081,51385,MUFSDFDJYHRYPC-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714082,51385,c1cc2cc3cc4ccc5cc6cc7ccc8cc9cc%10ccc%11cc%12cc%13ccc%14cc%15cc%16ccc%17cc%18cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c7c%10c%11c8c%12c9c%13c%14c%10c%15c%11c%16c%17c%12c%18c1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61,SMILES,1D,N,Y
+2714084,51401,c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34,SMILES,1D,N,Y
+2714086,51401,QYQKNXGEKCVVCL-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714085,51401,InChI=1S/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H,InChI,1D,N,Y
+2714087,51410,InChI=1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H,InChI,1D,N,Y
+2714089,51410,c1cc2cccc3c4ccc5c6ccc7c8cccc9cccc(c%10ccc(c%11ccc(c(c1)c23)c4c5%11)c6c7%10)c89,SMILES,1D,N,Y
+2714088,51410,GGVMPKQSTZIOIU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714090,51432,[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%17[H])[C@]6([H])[C@@]7%16[H])[C@]8([H])[C@@]9%15[H])[C@]%10([H])[C@@]%11%14[H])[C@]%12([H])[C@@]%133[H],SMILES,1D,N,Y
+2711919,42121,Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O,SMILES,1D,N,Y
+2711918,42121,""InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)"",InChI,1D,N,Y
+2711920,42121,LCAXMKQKEYTFDM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2711932,42223,RHMXXJGYXNZAPX-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2711931,42223,""InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3"",InChI,1D,N,Y
+2711930,42223,Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,SMILES,1D,N,Y
+2712536,44602,ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N,InChIKey,1D,N,Y
+2712538,44602,CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O,SMILES,1D,N,Y
+2712544,44639,""InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3"",InChI,1D,N,Y
+2712543,44639,YBRBMKDOPFTVDT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712542,44639,CC(C)(C)N,SMILES,1D,N,Y
+2712560,44712,UFSCUAXLTRFIDC-REOHCLBHSA-N,InChIKey,1D,N,Y
+2712561,44712,OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O,SMILES,1D,N,Y
+2712562,44712,""InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1"",InChI,1D,N,Y
+2712568,44748,OCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2713062,46705,JLPUXFOGCDVKGO-GRYCIOLGSA-N,InChIKey,1D,N,Y
+2713068,46800,""InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)"",InChI,1D,N,Y
+2713067,46800,CC(O)=S,SMILES,1D,N,Y
+2713066,46800,DUYAAUVXQSMXQP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713071,46807,MTHSVFCYNBDYFN-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713069,46807,""InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2"",InChI,1D,N,Y
+2713070,46807,OCCOCCO,SMILES,1D,N,Y
+2713073,46825,""InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2"",InChI,1D,N,Y
+2713072,46825,[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1,SMILES,1D,N,Y
+2713074,46825,LEHOTFFKMJEONL-UHFFFAOYSA-L,InChIKey,1D,N,Y
+2713076,46832,""InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2713077,46832,GJAWHXHKYYXBSV-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2713075,46832,OC(=O)c1cccnc1C([O-])=O,SMILES,1D,N,Y
+2713080,46842,[H][N+]([H])(C)CC(O)=O,SMILES,1D,N,Y
+2713079,46842,""InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1"",InChI,1D,N,Y
+2713078,46842,FSYKKLYZXJSNPZ-UHFFFAOYSA-O,InChIKey,1D,N,Y
+2713081,46873,LVPMIMZXDYBCDF-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2713083,46873,OC(=O)c1ccc(cn1)C([O-])=O,SMILES,1D,N,Y
+2713082,46873,""InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1"",InChI,1D,N,Y
+2713084,46904,OC(=O)C([O-])=O,SMILES,1D,N,Y
+2713086,46904,MUBZPKHOEPUJKR-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2713085,46904,""InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1"",InChI,1D,N,Y
+2713087,46924,C1COCOC1,SMILES,1D,N,Y
+2713089,46924,VDFVNEFVBPFDSB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713088,46924,InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2,InChI,1D,N,Y
+2713090,46936,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,SMILES,1D,N,Y
+2713091,46936,RGOVYLWUIBMPGK-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713092,46936,""InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)"",InChI,1D,N,Y
+2713095,47002,HMFHBZSHGGEWLO-TXICZTDVSA-N,InChIKey,1D,N,Y
+2713093,47002,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O,SMILES,1D,N,Y
+2713094,47002,""InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1"",InChI,1D,N,Y
+2713098,47015,""InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1"",InChI,1D,N,Y
+2713063,46705,C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O,SMILES,1D,N,Y
+2713096,47015,PYMYPHUHKUWMLA-MROZADKFSA-N,InChIKey,1D,N,Y
+2713097,47015,[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO,SMILES,1D,N,Y
+2713101,47028,O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O,SMILES,1D,N,Y
+2713100,47028,URJZIQLTPCJVMW-QNSCKLTRSA-N,InChIKey,1D,N,Y
+2713099,47028,""InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1"",InChI,1D,N,Y
+2713114,47136,CEOCDNVZRAIOQZ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713115,47136,InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,InChI,1D,N,Y
+2713116,47136,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,SMILES,1D,N,Y
+2713064,46705,""InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1"",InChI,1D,N,Y
+2713065,46710,[*-],SMILES,1D,N,Y
+2713768,49907,[H][Te][H],SMILES,1D,N,Y
+2713769,49907,InChI=1S/H2Te/h1H2,InChI,1D,N,Y
+2713770,49907,VTLHPSMQDDEFRU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713783,49955,FZFRVZDLZISPFJ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713784,49955,[W+6],SMILES,1D,N,Y
+2713785,49955,InChI=1S/W/q+6,InChI,1D,N,Y
+2713788,49957,InChI=1S/Xe,InChI,1D,N,Y
+2713786,49957,FHNFHKCVQCLJFQ-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713787,49957,[Xe],SMILES,1D,N,Y
+2713790,49960,UHTHHESEBZOYNR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713789,49960,""InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)"",InChI,1D,N,Y
+2713791,49960,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,SMILES,1D,N,Y
+2711965,42362,C\C=C(/C)CC\C=C(/C)CCC=C(C)C,SMILES,1D,N,Y
+2711963,42362,""InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+"",InChI,1D,N,Y
+2711964,42362,JXBSHSBNOVLGHF-BUJBXKITSA-N,InChIKey,1D,N,Y
+2711981,42416,DYDNPESBYVVLBO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2711983,42416,""InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)"",InChI,1D,N,Y
+2711982,42416,O=CNc1ccccc1,SMILES,1D,N,Y
+2711992,42446,SYTBZMRGLBWNTM-JTQLQIEISA-N,InChIKey,1D,N,Y
+2711990,42446,C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1,SMILES,1D,N,Y
+2711991,42446,""InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1"",InChI,1D,N,Y
+2711996,42471,""InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1"",InChI,1D,N,Y
+2711998,42471,[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C,SMILES,1D,N,Y
+2711997,42471,OHCQJHSOBUTRHG-KGGHGJDLSA-N,InChIKey,1D,N,Y
+2712566,44748,""InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2"",InChI,1D,N,Y
+2712567,44748,XPJRQAIZZQMSCM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712574,44759,""InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1"",InChI,1D,N,Y
+2712572,44759,Cc1ncc(COP(O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O,SMILES,1D,N,Y
+2712573,44759,GQMAOPRRHWJXFB-LBPRGKRZSA-N,InChIKey,1D,N,Y
+2713148,47291,[NH3+][C@H](CCl)C([O-])=O,SMILES,1D,N,Y
+2713147,47291,ASBJGPTTYPEMLP-UWTATZPHSA-N,InChIKey,1D,N,Y
+2713149,47291,""InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1"",InChI,1D,N,Y
+2713917,50583,""InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1"",InChI,1D,N,Y
+2713918,50583,WZMAIEGYXCOYSH-FWBOWLIOSA-N,InChIKey,1D,N,Y
+2713919,50583,CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12,SMILES,1D,N,Y
+2713920,50613,CC[C@H](O)C(O)=O,SMILES,1D,N,Y
+2713922,50613,AFENDNXGAFYKQO-VKHMYHEASA-N,InChIKey,1D,N,Y
+2713921,50613,""InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1"",InChI,1D,N,Y
+2713923,50614,""InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1"",InChI,1D,N,Y
+2713924,50614,N[C@@H](CCC(O)=O)C#N,SMILES,1D,N,Y
+2713925,50614,DXWQLTOXWVWMOH-BYPYZUCNSA-N,InChIKey,1D,N,Y
+2713927,50622,KALYVIJGKPJBQV-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713926,50622,NCSCCC(S)CCCCC(N)=O,SMILES,1D,N,Y
+2713928,50622,""InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)"",InChI,1D,N,Y
+2713930,50626,C(CCCCCCCCCC(C(=O)[H])O)CCCC,SMILES,1D,N,Y
+2713929,50626,""InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3"",InChI,1D,N,Y
+2713931,50626,BKBDVQVDRVGXKT-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713933,50662,OCSMOTCMPXTDND-OUAUKWLOSA-N,InChIKey,1D,N,Y
+2713934,50662,""InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1"",InChI,1D,N,Y
+2713932,50662,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,SMILES,1D,N,Y
+2713936,50663,[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO,SMILES,1D,N,Y
+2713937,50663,ARAIBEBZBOPLMB-UFGQHTETSA-N,InChIKey,1D,N,Y
+2713935,50663,""InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1"",InChI,1D,N,Y
+2713938,50678,""InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1"",InChI,1D,N,Y
+2713940,50678,VUALREFPJJODHZ-JTCHKQLLSA-N,InChIKey,1D,N,Y
+2713939,50678,[H]C(=O)[C@H](N)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)CO,SMILES,1D,N,Y
+2713942,50680,""InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1"",InChI,1D,N,Y
+2713941,50680,FBOZXECLQNJBKD-ZDUSSCGKSA-M,InChIKey,1D,N,Y
+2713943,50680,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O,SMILES,1D,N,Y
+2713946,50705,""InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3"",InChI,1D,N,Y
+2713944,50705,C(CCCSC)=NO,SMILES,1D,N,Y
+2713945,50705,DNYWTMVKWUGHCB-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713947,50709,SFSJZXMDTNDWIX-RXMQYKEDSA-N,InChIKey,1D,N,Y
+2713948,50709,CSCCC[C@@H](N)C(O)=O,SMILES,1D,N,Y
+2713949,50709,""InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1"",InChI,1D,N,Y
+2713950,50720,QIMMUPPBPVKWKM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713952,50720,""InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3"",InChI,1D,N,Y
+2713951,50720,Cc1ccc2ccccc2c1,SMILES,1D,N,Y
+2713955,50729,KKZJGLLVHKMTCM-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713953,50729,""InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2"",InChI,1D,N,Y
+2713954,50729,OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,SMILES,1D,N,Y
+2713958,50740,S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5.Cl,SMILES,1D,N,Y
+2713957,50740,""InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H"",InChI,1D,N,Y
+2713956,50740,BKXVVCILCIUCLG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713959,50773,COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O,SMILES,1D,N,Y
+2713960,50773,POYJNCVGTDCCPK-RDSVHMIISA-N,InChIKey,1D,N,Y
+2713961,50773,""InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+"",InChI,1D,N,Y
+2713962,50775,HGWUGDIATLOPBN-BHZQGFRMSA-N,InChIKey,1D,N,Y
+2713963,50775,CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O,SMILES,1D,N,Y
+2713964,50775,""InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+"",InChI,1D,N,Y
+2713966,50815,""InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1"",InChI,1D,N,Y
+2713967,50815,[H][C@]12CCC(\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O,SMILES,1D,N,Y
+2713965,50815,KIQQMECNKUGGKA-NMYWJIRASA-N,InChIKey,1D,N,Y
+2713968,50819,InChI=1S/2Fe.3O,InChI,1D,N,Y
+2713970,50819,JEIPFZHSYJVQDO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713969,50819,O=[Fe]O[Fe]=O,SMILES,1D,N,Y
+2712010,42495,""InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1"",InChI,1D,N,Y
+2712008,42495,MZVZLZFBHQNYSK-LFAOKBQASA-N,InChIKey,1D,N,Y
+2712009,42495,Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2712035,42575,JRRNRCMIBCSOIH-LFAOKBQASA-N,InChIKey,1D,N,Y
+2712037,42575,CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,SMILES,1D,N,Y
+2712036,42575,""InChI=1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1"",InChI,1D,N,Y
+2712597,44791,ILLKMACMBHTSHP-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2712596,44791,O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCOCCOCCO,SMILES,1D,N,Y
+2712598,44791,""InChI=1S/C28H58O15/c29-1-3-31-5-7-33-9-11-35-13-15-37-17-19-39-21-23-41-25-27-43-28-26-42-24-22-40-20-18-38-16-14-36-12-10-34-8-6-32-4-2-30/h29-30H,1-28H2"",InChI,1D,N,Y
+2712601,44808,QHGUCRYDKWKLMG-MRVPVSSYSA-N,InChIKey,1D,N,Y
+2712599,44808,NC[C@@H](O)c1ccc(O)cc1,SMILES,1D,N,Y
+2712600,44808,""InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1"",InChI,1D,N,Y
+2713203,47458,OUKYUETWWIPKQR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2713202,47458,CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(NC4=C(Cl)C=CC5=C4OCO5)=NC=NC3=C2)CC1,SMILES,1D,N,Y
+2713201,47458,""InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)"",InChI,1D,N,Y
+2714091,51432,""InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-"",InChI,1D,N,Y
+2714092,51432,MSBXTPRURXJCPF-DQWIULQBSA-N,InChIKey,1D,N,Y
+2714095,51434,""InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+"",InChI,1D,N,Y
+2714094,51434,ZDOBFUIMGBWEAB-XGFHMVPTSA-N,InChIKey,1D,N,Y
+2714093,51434,[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H],SMILES,1D,N,Y
+2714098,51459,""InChI=1S/C6H11NO/c1-7(2)6(8)5-3-4-5/h5H,3-4H2,1-2H3"",InChI,1D,N,Y
+2714097,51459,CN(C)C(=O)C1CC1,SMILES,1D,N,Y
+2714096,51459,DVQLGAFYVKJEDE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714100,51482,[Li]C(F)=C(F)F,SMILES,1D,N,Y
+2714099,51482,JPRWLTIIUDZUTF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714101,51482,InChI=1S/C2F3.Li/c3-1-2(4)5;,InChI,1D,N,Y
+2714103,51486,[Li]C,SMILES,1D,N,Y
+2714102,51486,DVSDBMFJEQPWNO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714104,51486,InChI=1S/CH3.Li/h1H3;,InChI,1D,N,Y
+2714106,51492,C[Mg]Cl,SMILES,1D,N,Y
+2714107,51492,InChI=1S/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1,InChI,1D,N,Y
+2714105,51492,RQNMYNYHBQQZSP-UHFFFAOYSA-M,InChIKey,1D,N,Y
+2714110,51509,""InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1"",InChI,1D,N,Y
+2714109,51509,O[C@@H](C(=O)c1ccccc1)c1ccccc1,SMILES,1D,N,Y
+2714108,51509,ISAOCJYIOMOJEB-CYBMUJFWSA-N,InChIKey,1D,N,Y
+2714111,51515,IZASOBLABHUGCO-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714112,51515,""InChI=1S/C11H13NO2/c1-2-6-10(13)12-11(14)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,12,13,14)"",InChI,1D,N,Y
+2714113,51515,CCCC(=O)NC(=O)c1ccccc1,SMILES,1D,N,Y
+2714116,51558,InChI=1S/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4,InChI,1D,N,Y
+2714115,51558,PMPPMRNISYJZFW-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2714114,51558,[Na+].Br[Au-](Br)(Br)Br,SMILES,1D,N,Y
+2714118,51559,[Cs+].Br[Au-](Br)(Br)Br,SMILES,1D,N,Y
+2714117,51559,InChI=1S/Au.4BrH.Cs/h;4*1H;/q+3;;;;;+1/p-4,InChI,1D,N,Y
+2714119,51559,PSIMYPAZTSWWOY-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2714122,51563,XZYTXYUDKPBRLK-UHFFFAOYSA-J,InChIKey,1D,N,Y
+2714121,51563,InChI=1S/Au.4ClH.Cs/h;4*1H;/q+3;;;;;+1/p-4,InChI,1D,N,Y
+2714120,51563,[Cs+].Cl[Au-](Cl)(Cl)Cl,SMILES,1D,N,Y
+2714124,51576,InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H,InChI,1D,N,Y
+2714125,51576,BSDGZUDFPKIYQG-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714123,51576,Brc1ccncc1,SMILES,1D,N,Y
+2714126,51594,""InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+"",InChI,1D,N,Y
+2714128,51594,BOBLSBAZCVBABY-WPWUJOAOSA-N,InChIKey,1D,N,Y
+2714127,51594,c1ccc(cc1)\C=C\C=C\C=C\c1ccccc1,SMILES,1D,N,Y
+2714130,51599,Nc1ccnc(N)c1,SMILES,1D,N,Y
+2714131,51599,""InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)"",InChI,1D,N,Y
+2714129,51599,IFFLKGMDBKQMAH-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714132,51616,GPCYJQRKJVLCBS-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714134,51616,C(c1ccc2ccccc2c1)c1cccc2ccccc12,SMILES,1D,N,Y
+2714133,51616,""InChI=1S/C21H16/c1-2-8-19-14-16(12-13-17(19)6-1)15-20-10-5-9-18-7-3-4-11-21(18)20/h1-14H,15H2"",InChI,1D,N,Y
+2714137,51644,""InChI=1S/C15H14BClO3/c17-13-7-4-8-14(9-13)18-10-15-11-19-16(20-15)12-5-2-1-3-6-12/h1-9,15H,10-11H2"",InChI,1D,N,Y
+2714135,51644,Clc1cccc(OCC2COB(O2)c2ccccc2)c1,SMILES,1D,N,Y
+2714136,51644,PCBYDAHNTZBILE-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714139,51680,GLXIOXNPORODGG-YFKPBYRVSA-N,InChIKey,1D,N,Y
+2714138,51680,C[C@@H]1COC=C1,SMILES,1D,N,Y
+2714140,51680,""InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3/t5-/m0/s1"",InChI,1D,N,Y
+2714141,51688,[H]C(=O)C(\[*])=C(/[*])[*],SMILES,1D,N,Y
+2714142,51692,""InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3"",InChI,1D,N,Y
+2714144,51692,CC(N)=CC(C)=O,SMILES,1D,N,Y
+2714143,51692,OSLAYKKXCYSJSF-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714146,51695,CC(=O)\C=C(/C)N,SMILES,1D,N,Y
+2714147,51695,OSLAYKKXCYSJSF-ONEGZZNKSA-N,InChIKey,1D,N,Y
+2714145,51695,""InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3+"",InChI,1D,N,Y
+2714148,51707,InChI=1S/B2/c1-2,InChI,1D,N,Y
+2714149,51707,ZOCHARZZJNPSEU-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714150,51707,B#B,SMILES,1D,N,Y
+2714153,51742,BGLGAKMTYHWWKW-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714152,51742,[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N,SMILES,1D,N,Y
+2714151,51742,""InChI=1S/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H"",InChI,1D,N,Y
+2714155,51744,Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)c(cc12)S(O)(=O)=O,SMILES,1D,N,Y
+2714154,51744,""InChI=1S/C16H14N2O9S/c1-7-8-4-12(28(23,24)25)10(17)6-11(8)26-16(22)9(7)5-15(21)27-18-13(19)2-3-14(18)20/h4,6H,2-3,5,17H2,1H3,(H,23,24,25)"",InChI,1D,N,Y
+2714156,51744,IKYJCHYORFJFRR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2714159,51746,JLDSMZIBHYTPPR-UHFFFAOYSA-N,InChIKey,1D,N,Y
+2491194,31430,""
+  Marvin  06291013462D          
+
+ 39 43  0  0  0  0            999 V2000
+    8.1296  -17.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.2809  -17.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.2766  -19.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.1307  -19.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.9708  -19.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.9752  -17.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.1332  -15.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.9819  -15.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.9856  -13.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.1407  -13.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.2915  -13.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.2876  -15.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.4353  -17.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.4384  -15.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   11.5861  -17.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   12.7417  -17.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.8849  -17.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.0402  -17.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.0323  -15.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.8814  -15.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.7382  -15.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.1802  -15.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.3397  -15.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   16.1762  -13.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   17.3655  -13.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.6512  -12.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.8213  -10.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.4995  -10.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   14.6735  -12.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   14.9678  -13.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   14.0002  -14.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.7263  -13.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.4198  -12.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.3994  -11.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.1466   -8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.2335   -9.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   15.0771   -9.7075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   16.1504   -7.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.6145   -9.6946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  2  0  0  0  0
+  5  6  1  0  0  0  0
+  1  6  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 12  1  0  0  0  0
+  7 12  2  0  0  0  0
+  1  7  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 13 15  1  0  0  0  0
+  2 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 17 18  2  0  0  0  0
+ 18 19  1  0  0  0  0
+ 19 20  2  0  0  0  0
+ 20 21  1  0  0  0  0
+ 16 21  2  0  0  0  0
+ 22 23  2  0  0  0  0
+ 24 25  1  0  0  0  0
+ 25 26  1  0  0  0  0
+ 26 27  1  0  0  0  0
+ 27 28  2  0  0  0  0
+ 28 29  1  0  0  0  0
+ 29 30  1  0  0  0  0
+ 24 30  1  0  0  0  0
+ 31 32  1  0  0  0  0
+ 32 33  2  0  0  0  0
+ 33 34  1  0  0  0  0
+ 29 34  2  0  0  0  0
+ 30 31  2  0  0  0  0
+ 35 36  2  0  0  0  0
+ 35 37  1  0  0  0  0
+ 27 36  1  0  0  0  0
+ 28 37  1  0  0  0  0
+ 22 24  1  0  0  0  0
+ 35 38  1  0  0  0  0
+ 19 22  1  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+",C(CCCCCCCCCC)CCCCCCC(=O)O,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,
+527491,CHEMBL29411,Small molecule,,,,,,,,,,,,,,,,,,,,,,,,,,,0,0,True,,False,0,C09908,C10H14O,150.1045,150.2176,111 C8y C 24.3488 -18.98042 C8y C 25.5597 -18.27603 C8x C 23.1320 -18.27604 C1c C 24.3546 -20.37775 C8x C 25.5597 -16.87286 O1a O 26.7649 -18.97477 C8x C 23.1320 -16.87288 C1a C 23.1378 -21.07639 C1a C 25.5656 -21.070410 C8y C 24.3488 -16.180111 C1a C 24.3546 -14.7771,111 1 2 12 1 3 23 1 4 14 2 5 25 2 6 16 3 7 17 4 8 18 4 9 19 5 10 110 10 11 111 7 10 2,27607,A phenol that is a natural monoterpene derivative of cymene.,150.21756,"
+  Marvin  09140623232D          
+
+ 11 11  0  0  0  0            999 V2000
+   -0.1299   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.5846    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8444    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1299   -1.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
+    0.5846    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2990   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8444    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8444   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.5846   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1299    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1299    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  1  3  1  0  0  0  0
+  1  4  1  0  0  0  0
+  2  5  1  0  0  0  0
+  2  6  1  0  0  0  0
+  3  7  2  0  0  0  0
+  4  8  1  0  0  0  0
+  4  9  1  0  0  0  0
+  5 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+  7 10  1  0  0  0  0
+M  END
+",CC(C)c1ccc(C)cc1O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",MGSRCZKZVOBKFT-UHFFFAOYSA-N,