zincid
stringlengths 8
16
| smiles
stringlengths 9
107
| dockscore
float64 -118.83
39.4
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
349
| clogp
float64 -5.12
4.16
| tpsa
float64 0
234
|
|---|---|---|---|---|---|---|---|
ZINC000285457998 | C[C@@H]1C[C@@H](N2CCCC2)CN1C[C@H](O)COc1cccc2[nH]ccc12 | -29.21 | SCB-22433663 | c1cc(OCCCN2CC[C@@H](N3CCCC3)C2)c2cc[nH]c2c1 | 343.225977 | 2.4662 | 51.73 |
ZINC000121854092 | CC[C@H](NC(=O)NCc1ccnc(-n2cccn2)c1)[C@@H]1CCCO1 | -33.05 | SCB-10817721 | O=C(NCc1ccnc(-n2cccn2)c1)NC[C@@H]1CCCO1 | 329.185175 | 2.0241 | 81.07 |
ZINC000335326272 | Cc1ccc([C@H](C)N2C(=O)N[C@H](CF)C2=O)cc1F | -33.05 | SCB-96253278 | O=C1CNC(=O)N1Cc1ccccc1 | 268.102334 | 2.08502 | 49.41 |
ZINC000093360417 | CNC(=O)[C@H]1CCCN(Cc2ccc(OC)cc2OC)C1 | -15.44 | SCB-33476338 | c1ccc(CN2CCCCC2)cc1 | 292.178693 | 1.6618 | 50.8 |
ZINC000285457993 | O=S(=O)(/C=C/c1ccc(F)cc1)N1CCCC[C@@H]1c1cc[nH]n1 | -29.26 | SCB-99119668 | O=S(=O)(/C=C/c1ccccc1)N1CCCC[C@@H]1c1cc[nH]n1 | 335.110376 | 3.0765 | 66.06 |
ZINC000285457992 | C[C@@H]1C[C@H](N2CCCC2)CN1C[C@@H](O)COc1cccc2[nH]ccc12 | -25.76 | SCB-19827481 | c1cc(OCCCN2CC[C@H](N3CCCC3)C2)c2cc[nH]c2c1 | 343.225977 | 2.4662 | 51.73 |
ZINC000285457997 | O=S(=O)(/C=C/c1ccc(F)cc1)N1CCCC[C@H]1c1cc[nH]n1 | -34.38 | SCB-50393122 | O=S(=O)(/C=C/c1ccccc1)N1CCCC[C@H]1c1cc[nH]n1 | 335.110376 | 3.0765 | 66.06 |
ZINC000285457996 | CCOC(=O)c1cc(S(=O)(=O)N(C)CCC(N)=O)c(F)cc1C | -36.44 | SCB-22968190 | c1ccccc1 | 346.099871 | 0.80672 | 106.77 |
ZINC000557807072 | C[C@H]1CC[C@@H]1NC(=O)NCCc1ccccc1C(F)(F)F | -30.52 | SCB-86856082 | O=C(NCCc1ccccc1)NC1CCC1 | 300.144948 | 3.3456 | 41.13 |
ZINC000075164098 | COc1ccccc1CCC(=O)NC1(c2nc(C)no2)CCCCC1 | -29.81 | SCB-22944064 | O=C(CCc1ccccc1)NC1(c2ncno2)CCCCC1 | 343.189592 | 3.29502 | 77.25 |
ZINC000075164099 | Cc1noc(C2(NC(=O)c3ccoc3)CCCCC2)n1 | -36.07 | SCB-11324392 | O=C(NC1(c2ncno2)CCCCC1)c1ccoc1 | 275.126991 | 2.56042 | 81.16 |
ZINC000093360415 | CCOc1cccc(CN2CCC[C@@H](C(=O)NC)C2)c1 | -19.59 | SCB-76238781 | c1ccc(CN2CCCCC2)cc1 | 276.183778 | 2.0433 | 41.57 |
ZINC000075164090 | C[C@@H](CNC(=O)[C@@H](C)NS(C)(=O)=O)Oc1ccc(F)cc1 | -30.45 | SCB-35856095 | c1ccccc1 | 318.104956 | 0.6469 | 84.5 |
ZINC000225713587 | COC(=O)[C@H]1C[C@@H]1C(=O)Nc1cccc2c(=O)n(C)ccc12 | -37.33 | SCB-46859740 | O=C(Nc1cccc2c(=O)[nH]ccc12)C1CC1 | 300.111007 | 1.2861 | 77.4 |
ZINC000075164092 | C[C@H](NS(C)(=O)=O)C(=O)NC[C@H](C)Oc1ccc(F)cc1 | -27.56 | SCB-87675798 | c1ccccc1 | 318.104956 | 0.6469 | 84.5 |
ZINC000075164093 | Cc1noc(C2(NC(=O)c3ccccc3C)CCCCC2)n1 | -31.72 | SCB-61214599 | O=C(NC1(c2ncno2)CCCCC1)c1ccccc1 | 299.163377 | 3.27584 | 68.02 |
ZINC000075164094 | C[C@H](CNC(=O)[C@H](C)NS(C)(=O)=O)Oc1ccc(F)cc1 | -32.06 | SCB-59500226 | c1ccccc1 | 318.104956 | 0.6469 | 84.5 |
ZINC000075164095 | Cc1noc(C2(NC(=O)Cc3ccccc3)CCCCC2)n1 | -31.81 | SCB-61082250 | O=C(Cc1ccccc1)NC1(c2ncno2)CCCCC1 | 299.163377 | 2.89632 | 68.02 |
ZINC000075164096 | Cc1noc(C2(NC(=O)c3ccsc3)CCCCC2)n1 | -36.62 | SCB-13332313 | O=C(NC1(c2ncno2)CCCCC1)c1ccsc1 | 291.104148 | 3.02892 | 68.02 |
ZINC000350617100 | CSc1ccc(C(=O)NC[C@@H](C)S(N)(=O)=O)cc1 | -44.18 | SCB-10490777 | c1ccccc1 | 288.060234 | 0.8153 | 89.26 |
ZINC000548800021 | CCn1c([C@@H](C)NC(=O)COc2ccsc2)nc2ccccc21 | -29.71 | SCB-80998413 | O=C(COc1ccsc1)NCc1nc2ccccc2[nH]1 | 329.119798 | 3.3739 | 56.15 |
ZINC000370115142 | CC1(c2ccccc2F)CN(C(=O)[C@@H]2CCNC(=O)C2)C1 | -37.42 | SCB-73254243 | O=C1C[C@H](C(=O)N2CC(c3ccccc3)C2)CCN1 | 290.143056 | 1.4518 | 49.41 |
ZINC000548800022 | CCn1c([C@H](C)NC(=O)COc2ccsc2)nc2ccccc21 | -40.89 | SCB-28860005 | O=C(COc1ccsc1)NCc1nc2ccccc2[nH]1 | 329.119798 | 3.3739 | 56.15 |
ZINC000350617103 | Cc1ccncc1C(=O)NC[C@H](C)S(N)(=O)=O | -34.67 | SCB-11442461 | c1ccncc1 | 257.083412 | -0.20318 | 102.15 |
ZINC000548800027 | COC(=O)[C@](C)(O)CN1CC[C@H](Cc2cnn(C)c2)C1 | -24.44 | SCB-48845839 | c1n[nH]cc1C[C@H]1CCNC1 | 281.173942 | 0.2085 | 67.59 |
ZINC000496565672 | O=C(NC1CC1)OC[C@H]1CCCCN1CCO[C@@H]1CCCCO1 | -20.5 | SCB-75732967 | O=C(NC1CC1)OC[C@H]1CCCCN1CCO[C@@H]1CCCCO1 | 326.220557 | 2.2727 | 60.03 |
ZINC000496565673 | COC(=O)Nc1cccc(NC(=O)c2sc(C)nc2C)c1C | -39.58 | SCB-45760103 | O=C(Nc1ccccc1)c1cncs1 | 319.099062 | 3.49896 | 80.32 |
ZINC000496565670 | O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@H]1CCCCO1 | -15.07 | SCB-12127623 | O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@H]1CCCCO1 | 326.220557 | 2.2727 | 60.03 |
ZINC000496565671 | CC(C)n1ccc(C(=O)OCC2(N(C)C(=O)OC(C)(C)C)CC2)n1 | -34.48 | SCB-34158976 | O=C(OCC1CC1)c1cc[nH]n1 | 337.200156 | 3.0203 | 73.66 |
ZINC000496565677 | COCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)OC)CC2)c1C | -29.23 | SCB-80492825 | O=S(=O)(c1cn[nH]c1)N1CCNCC1 | 346.131091 | 0.17654 | 93.97 |
ZINC000496565674 | O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@@H]1CCCCO1 | -17.07 | SCB-11155906 | O=C(NC1CC1)OC[C@@H]1CCCCN1CCO[C@@H]1CCCCO1 | 326.220557 | 2.2727 | 60.03 |
ZINC000570300631 | Cc1nnc([C@@H](C)NCc2ccc3c(c2)OC(F)(F)O3)o1 | -33.63 | SCB-52443339 | c1nnc(CNCc2ccc3c(c2)OCO3)o1 | 297.092498 | 2.55032 | 69.41 |
ZINC000441803361 | COc1cccc(CCNc2cc(C)nc3ncnn23)n1 | -40.13 | SCB-12153258 | c1ccc(CCNc2ccnc3ncnn23)nc1 | 284.138559 | 1.49092 | 77.23 |
ZINC000190413766 | Cc1ccc2c(CN3CCSC[C@@H](C)C3)cc(=O)oc2c1 | -18.56 | SCB-58014216 | O=c1cc(CN2CCCSCC2)c2ccccc2o1 | 303.1293 | 3.28632 | 33.45 |
ZINC000441803368 | CCN(C[C@H](O)C(F)(F)F)C(=O)C(=O)Nc1cnn(C)c1 | -34.76 | SCB-80901141 | c1cn[nH]c1 | 308.109625 | 0.1303 | 87.46 |
ZINC000190413768 | C#CCN(CC#C)C(=O)C(=O)Nc1ccc2c(c1)OC(C)(C)O2 | -37.33 | SCB-11373003 | c1ccc2c(c1)OCO2 | 312.111007 | 1.2274 | 67.87 |
ZINC000159646852 | O=C1C[C@@H](C(=O)N2CC=C(c3ccccc3F)CC2)CN1 | -27.85 | SCB-52775437 | O=C1C[C@@H](C(=O)N2CC=C(c3ccccc3)CC2)CN1 | 288.127406 | 1.5775 | 49.41 |
ZINC000290770260 | Cc1cc2c(cc1C)[C@H](C(=O)N1CC[C@H](n3cc(Cl)cn3)C1)CO2 | -34.04 | SCB-37364485 | O=C([C@@H]1COc2ccccc21)N1CC[C@H](n2cccn2)C1 | 345.124405 | 3.10294 | 47.36 |
ZINC000530763327 | CNC(=O)c1ccc(N2CCC(CCC(=O)OC)CC2)c([N+](=O)[O-])c1 | -36.71 | SCB-31914510 | c1ccc(N2CCCCC2)cc1 | 349.163771 | 2.124 | 101.78 |
ZINC000290770262 | C[C@@H]1[C@H](N2CCOCC2)CCN1C(=O)c1cnccc1N(C)C | -34.49 | SCB-15509825 | O=C(c1cccnc1)N1CC[C@@H](N2CCOCC2)C1 | 318.205576 | 1.0828 | 48.91 |
ZINC000159646856 | Cc1n[nH]c2ncc(NC(=O)CC3CCSCC3)cc12 | -42.06 | SCB-72552395 | O=C(CC1CCSCC1)Nc1cnc2[nH]ncc2c1 | 290.120132 | 2.73812 | 70.67 |
ZINC000530763320 | COC(=O)CCC1CCN(c2ncc(Cl)cn2)CC1 | -35.89 | SCB-53153361 | c1cnc(N2CCCCC2)nc1 | 283.108754 | 2.2996 | 55.32 |
ZINC000290770266 | Cc1cc2c(cc1C)[C@@H](C(=O)N1CC[C@@H](n3cc(Cl)cn3)C1)CO2 | -36.44 | SCB-87947325 | O=C([C@H]1COc2ccccc21)N1CC[C@@H](n2cccn2)C1 | 345.124405 | 3.10294 | 47.36 |
ZINC000290770269 | O=C(Oc1ccc2c(c1)CCCO2)[C@H]1CC(=O)N(Cc2ccco2)C1 | -31.41 | SCB-10926659 | O=C(Oc1ccc2c(c1)CCCO2)[C@H]1CC(=O)N(Cc2ccco2)C1 | 341.126323 | 2.5587 | 68.98 |
ZINC000131764167 | NC(=O)c1cc(NCc2cccc(COc3ccccc3)c2)ccn1 | -47.06 | SCB-21423676 | c1ccc(OCc2cccc(CNc3ccncc3)c2)cc1 | 333.147727 | 3.3716 | 77.24 |
ZINC000050254689 | COC(=O)Cn1cc(NS(=O)(=O)c2cn(C)c(C)n2)cn1 | -47 | SCB-11180557 | O=S(=O)(Nc1cn[nH]c1)c1c[nH]cn1 | 313.084475 | -0.10118 | 108.11 |
ZINC000270619471 | Cc1nccn1CCN1CC[C@H](c2ccccc2)C1 | -20.42 | SCB-25204274 | c1ccc([C@H]2CCN(CCn3ccnc3)C2)cc1 | 255.173548 | 2.68102 | 21.06 |
ZINC000347365018 | O=C(Cc1ccoc1)NC[C@H]1CCCCN1C1CC1 | -21.1 | SCB-64042327 | O=C(Cc1ccoc1)NC[C@H]1CCCCN1C1CC1 | 262.168128 | 1.9552 | 45.48 |
ZINC000347365015 | O=C(Cc1ccoc1)NC[C@@H]1CCCCN1C1CC1 | -15.99 | SCB-43674223 | O=C(Cc1ccoc1)NC[C@@H]1CCCCN1C1CC1 | 262.168128 | 1.9552 | 45.48 |
ZINC000347365014 | CSC[C@H]1CCCN(C(=O)Cc2c(F)cc([N+](=O)[O-])cc2F)C1 | -38.06 | SCB-54192995 | O=C(Cc1ccccc1)N1CCCCC1 | 344.10062 | 3.0171 | 63.45 |
ZINC000347365017 | CSC[C@@H]1CCCN(C(=O)Cc2c(F)cc([N+](=O)[O-])cc2F)C1 | -30.5 | SCB-27088979 | O=C(Cc1ccccc1)N1CCCCC1 | 344.10062 | 3.0171 | 63.45 |
ZINC000093360419 | CNC(=O)[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2C(C)C)C1 | -22.36 | SCB-48066228 | c1ccc(-n2cc(CN3CCCCC3)cn2)cc1 | 340.226312 | 2.9537 | 50.16 |
ZINC000419678180 | N[C@@H]1CCC[C@H]2CN(C(=O)C(=O)NCC#Cc3cccc(F)c3)C[C@H]21 | -27.01 | SCB-20298451 | O=C(NCC#Cc1ccccc1)C(=O)N1C[C@H]2CCCC[C@H]2C1 | 343.169605 | 0.8792 | 75.43 |
ZINC000347365010 | C/C(=C\c1cccc([N+](=O)[O-])c1)CN1CCC(CO)CC1 | -25.22 | SCB-11248706 | C(=Cc1ccccc1)CN1CCCCC1 | 290.163043 | 2.7024 | 66.61 |
ZINC000347365012 | Cc1ccc(F)c(CN(C)C(=O)Cc2cccnc2)c1 | -32.53 | SCB-94359250 | O=C(Cc1cccnc1)NCc1ccccc1 | 272.132491 | 2.73022 | 33.2 |
ZINC000342013274 | O=C1c2ccccc2C(=O)N1CCN1CCCCC[C@H]1CCO | -17.24 | SCB-52674834 | O=C1c2ccccc2C(=O)N1CCN1CCCCCC1 | 316.178693 | 1.9096 | 60.85 |
ZINC000058451909 | COc1ccccc1OCCN(C)C(=O)Nc1cc(C#N)ccc1C | -32.33 | SCB-26904605 | O=C(NCCOc1ccccc1)Nc1ccccc1 | 339.158292 | 3.418 | 74.59 |
ZINC000342013270 | CC#CCCCC(=O)NC[C@H](C(=O)OC)C1CCOCC1 | -30.02 | SCB-50034005 | C1CCOCC1 | 295.178358 | 1.512 | 64.63 |
ZINC000342013271 | CSc1cccc(NC(=O)c2ccccc2OCC(N)=O)c1C | -31.91 | SCB-32414106 | O=C(Nc1ccccc1)c1ccccc1 | 330.103813 | 2.83332 | 81.42 |
ZINC000342013272 | Cc1ccn(-c2ccc(NC(=O)C(=O)NCC(=O)NC3CC3)cc2)n1 | -38.8 | SCB-18148311 | O=C(CNC(=O)C(=O)Nc1ccc(-n2cccn2)cc1)NC1CC1 | 341.148789 | 0.51402 | 105.12 |
ZINC000342013273 | Cc1cnn(CCC(=O)N[C@H]2CCCc3c2cnn3C)c1 | -42.87 | SCB-31650145 | O=C(CCn1cccn1)N[C@H]1CCCc2[nH]ncc21 | 287.17461 | 1.50892 | 64.74 |
ZINC000058451900 | CCOC(=O)/C=C1\SCC(=O)N1C[C@H](O)c1ccc(Cl)cc1 | -32.82 | SCB-33903959 | C=C1SCC(=O)N1CCc1ccccc1 | 341.048857 | 2.3533 | 66.84 |
ZINC000178057427 | CCOC(=O)[C@@H](NCCc1ccc(Cl)nc1)c1ccccc1 | -34.37 | SCB-31229967 | c1ccc(CNCCc2cccnc2)cc1 | 318.113506 | 3.1715 | 51.22 |
ZINC000178057422 | CC(C)c1noc(CN[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)n1 | -36.39 | SCB-58152688 | c1noc(CNCC2CC2)n1 | 338.231791 | 2.976 | 89.28 |
ZINC000178057423 | C[C@@H]1CC[C@H](C(=O)NC2CCN(CCc3ccccc3)CC2)O1 | -13.32 | SCB-78604089 | O=C(NC1CCN(CCc2ccccc2)CC1)[C@H]1CCCO1 | 316.215078 | 2.3772 | 41.57 |
ZINC000091187098 | CC1(NC(=O)Nc2ccnn2Cc2ccccn2)CCCCC1 | -27.65 | SCB-61391406 | O=C(Nc1ccnn1Cc1ccccn1)NC1CCCCC1 | 313.19026 | 3.1707 | 71.84 |
ZINC000286849088 | CC(=O)OCCCS(=O)(=O)NCCN1C(=O)Cc2ccccc21 | -32.38 | SCB-34103592 | O=C1Cc2ccccc2N1 | 340.109293 | 0.4483 | 92.78 |
ZINC000183239550 | Cn1ccnc1[C@@H](NCCCC1CCCC1)C1CC1 | -37.74 | SCB-69397745 | c1c[nH]c([C@@H](NCCCC2CCCC2)C2CC2)n1 | 261.220498 | 3.4312 | 29.85 |
ZINC000183239552 | Cc1nn(CC(=O)NCC2(CO)CCC2)c(C)c1Cl | -27.4 | SCB-11431160 | O=C(Cn1cccn1)NCC1CCC1 | 285.124405 | 1.43214 | 67.15 |
ZINC000263206000 | NC(=O)c1cccc(OCCC(=O)N2CCCC[C@H]2CCC(=O)O)c1 | -61.11 | SCB-10590513 | O=C(CCOc1ccccc1)N1CCCCC1 | 348.168522 | 1.8003 | 109.93 |
ZINC000183239557 | C/C=C/C=C/C(=O)N[C@@H]1CCN(C2CC2)[C@@H]1c1cccc(OC)c1 | -24.22 | SCB-10135237 | c1ccc([C@@H]2CCCN2C2CC2)cc1 | 326.199428 | 3.2215 | 41.57 |
ZINC000263206008 | NC(=O)c1cccc(OCCC(=O)N2CCCC[C@@H]2CCC(=O)O)c1 | -34 | SCB-92506584 | O=C(CCOc1ccccc1)N1CCCCC1 | 348.168522 | 1.8003 | 109.93 |
ZINC000364795927 | COc1cccc(C2=CCN(C(=O)c3cn4ccnc4s3)C2)c1 | -41.54 | SCB-10102596 | O=C(c1cn2ccnc2s1)N1CC=C(c2ccccc2)C1 | 325.088498 | 2.9438 | 46.84 |
ZINC000364833303 | Cc1csc(NC(=O)C(=O)N2CCCCC[C@@H]2c2noc(C)n2)n1 | -26.15 | SCB-88665063 | O=C(Nc1nccs1)C(=O)N1CCCCC[C@@H]1c1ncon1 | 349.12086 | 2.22534 | 101.22 |
ZINC000364833300 | CCn1nccc1C1CCN(CC(=O)N(C)C2CCCCC2)CC1 | -33.58 | SCB-99846265 | O=C(CN1CCC(c2ccn[nH]2)CC1)NC1CCCCC1 | 332.257612 | 2.8735 | 41.37 |
ZINC000364833304 | Cc1csc(NC(=O)C(=O)N2CCCCC[C@H]2c2noc(C)n2)n1 | -42.93 | SCB-10634540 | O=C(Nc1nccs1)C(=O)N1CCCCC[C@H]1c1ncon1 | 349.12086 | 2.22534 | 101.22 |
ZINC000446810959 | O=C(NC[C@@H](O)CO)C(=O)Nc1cccc(OCCF)c1 | -39.2 | SCB-14461912 | c1ccccc1 | 300.11215 | -0.5572 | 107.89 |
ZINC000446810958 | O=C(NC[C@H](O)CO)C(=O)Nc1cccc(OCCF)c1 | -44.65 | SCB-86259566 | c1ccccc1 | 300.11215 | -0.5572 | 107.89 |
ZINC000364795929 | COc1ccccc1OCC(=O)N1CCC[C@]2(CNC(=O)O2)C1 | -39.19 | SCB-74101913 | O=C1NC[C@]2(CCCN(C(=O)COc3ccccc3)C2)O1 | 320.137222 | 1.175 | 77.1 |
ZINC000364795928 | COCC(=O)NC1(C(F)(F)F)CCN(C)CC1 | -19.68 | SCB-87277172 | C1CCNCC1 | 254.124212 | 0.7757 | 41.57 |
ZINC000528025347 | C[C@@H](NCC1COC1)c1cc2c(s1)CCCC2 | -12.22 | SCB-93685852 | c1c(CNCC2COC2)sc2c1CCCC2 | 251.134385 | 2.9239 | 21.26 |
ZINC000528025345 | C[C@H](NCC1COC1)c1cc2c(s1)CCCC2 | -12.56 | SCB-94326685 | c1c(CNCC2COC2)sc2c1CCCC2 | 251.134385 | 2.9239 | 21.26 |
ZINC000528025341 | CC(C)Oc1ncccc1NC(=O)c1cnn(C2CC2)c1 | -33.86 | SCB-49165443 | O=C(Nc1cccnc1)c1cnn(C2CC2)c1 | 286.142976 | 2.6525 | 69.04 |
ZINC000528025349 | C[C@@H](NCC1COC1)[C@@H](c1ccccc1)N1CCOCC1 | -11.62 | SCB-64781941 | c1ccc([C@H](CNCC2COC2)N2CCOCC2)cc1 | 290.199428 | 1.6844 | 33.73 |
ZINC000302691655 | CC(C)OCCN1CCN(c2ccnc3c(F)cccc23)CC1 | -26.13 | SCB-32212484 | c1ccc2c(N3CCNCC3)ccnc2c1 | 317.190341 | 2.9209 | 28.6 |
ZINC000565472461 | O=C(C[C@H]1CCOC1)Nc1ccc(F)c(N2C(=O)CCC2=O)c1 | -32.42 | SCB-11423592 | O=C(C[C@H]1CCOC1)Nc1cccc(N2C(=O)CCC2=O)c1 | 320.117235 | 1.8442 | 75.71 |
ZINC000286849082 | O=C1C[C@@H](NS(=O)(=O)CCCCF)CN1c1ccccc1 | -29.61 | SCB-75097809 | O=C1CCCN1c1ccccc1 | 314.110042 | 1.461 | 66.48 |
ZINC000572461127 | CC(C)n1cnnc1CN(C)Cc1c[nH]nc1-c1ccsc1 | -41.01 | SCB-80295703 | c1nnc(CNCc2c[nH]nc2-c2ccsc2)[nH]1 | 316.147016 | 2.9426 | 62.63 |
ZINC000572461124 | C[C@@H](C(=O)N[C@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O | -34.66 | SCB-32241124 | O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1 | 302.126657 | 0.5131 | 86.71 |
ZINC000572461122 | C[C@H](C(=O)N[C@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O | -36.35 | SCB-95904381 | O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1 | 302.126657 | 0.5131 | 86.71 |
ZINC000572461123 | C[C@H](C(=O)N[C@@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O | -34.3 | SCB-57880688 | O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1 | 302.126657 | 0.5131 | 86.71 |
ZINC000398278179 | COc1cc(CC(=O)N[C@@]2(C)CC=CCC2)ccc1O | -30.63 | SCB-47249716 | O=C(Cc1ccccc1)NC1CC=CCC1 | 275.152144 | 2.5583 | 58.56 |
ZINC000572461121 | C[C@@H](C(=O)N[C@@H]1Cc2cccc(O)c2C1)N1C(=O)CCC1=O | -31.06 | SCB-92933812 | O=C(CN1C(=O)CCC1=O)NC1Cc2ccccc2C1 | 302.126657 | 0.5131 | 86.71 |
ZINC000174022631 | COc1ccc(NC(=O)[C@@H](C)c2cccnc2)c([N+](=O)[O-])c1 | -38.36 | SCB-29353786 | O=C(Cc1cccnc1)Nc1ccccc1 | 301.106256 | 2.7406 | 94.36 |
ZINC000174022630 | COc1ccc(F)cc1[C@H](C)NC(=O)[C@@H]1CN(C)CCO1 | -26.73 | SCB-35719172 | O=C(NCc1ccccc1)[C@@H]1CNCCO1 | 296.153621 | 1.3421 | 50.8 |
ZINC000182402546 | COc1ccc([C@@H](CCO)NCC(=O)N[C@H](C)c2ccccc2)cc1 | -26.44 | SCB-39768358 | O=C(CNCc1ccccc1)NCc1ccccc1 | 342.194343 | 2.5857 | 70.59 |
ZINC000182402544 | CCN(CC)c1ccc(C(=O)N(C)C2(C(N)=O)CCCC2)cc1 | -25.85 | SCB-92615986 | O=C(NC1CCCC1)c1ccccc1 | 317.210327 | 2.4029 | 66.64 |
ZINC000182402545 | CC[C@H](NCc1cccc(CN2CCCC2=O)c1)c1nccn1C | -36.99 | SCB-88994568 | O=C1CCCN1Cc1cccc(CNCc2ncc[nH]2)c1 | 326.210661 | 2.7834 | 50.16 |
ZINC000058006565 | CN(C)C1(CNCc2ccccc2Cl)CCCC1 | -17.78 | SCB-92972639 | c1ccc(CNCC2CCCC2)cc1 | 266.154976 | 3.304 | 15.27 |
ZINC000182402541 | CCCN(CCO)CCCc1ccccc1OC | -18.08 | SCB-24601251 | c1ccccc1 | 251.188529 | 2.3321 | 32.7 |