smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
---|---|
Cc1ccc(cc1C)NC(=O)c2cc3c([nH]c2=O)CC(CC3=O)(C)C | 7.183668 |
Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)Nc3ccc4c(c3)OCO4 | 7.023491 |
C[NH+](C)CCn1c2c(cccn2)c(n1)[C@H]3CCN(C3)C(=O)c4ccccc4 | 6.762046 |
COc1ccc(cc1)C2=C(C(=O)N([C@H]2c3ccc(cc3)F)Cc4ccccc4)O | 7.855812 |
Cc1ccc(c(c1N2CCCC2=O)C)S(=O)(=O)N | 8.694534 |
CCC[N@H+]1CC2(CC[NH+](CC2)C)C[C@H]1C(=O)N(C)Cc3nc(no3)C | 8.849719 |
Cc1ccc(cc1)C(=O)C[C@]2(c3ccccc3N(C2=O)Cc4ccccc4Br)O | 6.381495 |
Cc1cccc(c1)O[C@@H](C)C(=O)NC2=[NH+]CCS2 | 6.391289 |
Cc1nc(cs1)[C@@H](C)NC(=O)CCC(=O)c2ccc(c(c2)F)F | 8.109755 |
COCCNC(=O)c1ccccc1SCc2cccs2 | 7.270979 |
c1cc(c(c(c1)Cl)CC(=O)OCC(=O)NC2(CCCCC2)C#N)F | 7.706321 |
COC(=O)c1cccc(c1O)/C=N/NC(=[NH2+])SC | 7.511603 |
c1ccc(cc1)[C@@H]2C=C(Oc3c2c(=O)[nH]c(=O)[nH]3)c4ccccc4 | 9.022001 |
c1ccc(cc1)S(=O)(=O)N[C@@H]2CCCC[C@H]2Sc3nncn3N | 6.975777 |
CCC[C@H](c1nccn1C)NC(=O)c2cc(=O)c(c[nH]2)OC | 6.889328 |
CC(C)CN/C(=N/S(=O)(=O)c1ccccc1)/c2ccccc2 | 7.195478 |
COc1c(cccn1)NC(=O)[C@H]2CC(=O)N(C2)[C@H]3CCS(=O)(=O)C3 | 7.244767 |
C[N@H+](Cc1ccc(o1)Cl)Cc2[nH]c3cc(ccc3n2)F | 7.756033 |
c1ccc2c(c1)c3c([nH]2)nc4c(n3)cc(cn4)Br | 8.990033 |
Cc1ccc(c(c1)Cl)C(=O)Nc2nc(c(s2)C(=O)OC)C | 7.756145 |