Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1nccc(Nc2cc(NC(=O)c3ccc(Cl)cc3C)ccn2)n1 | -8.19 | 13.013 | 0.471 |
CC(C)CC(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)ccn1 | -8.509 | 4.408 | 0.459 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1 | -9.415 | -7.94 | 0.457 |
CSCC(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -8.484 | 2.88 | 0.459 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1C | -8.528 | 4.542 | 0.472 |
COC(=O)c1cccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1 | -8.785 | -1.713 | 0.492 |
CN(C)c1nccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.276 | -4.913 | 0.485 |
COc1cccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.217 | 4.05 | 0.471 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c1 | -8.034 | 12.683 | 0.449 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -9.1 | 5.449 | 0.461 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2C)c(F)cn1 | -9.5 | 13.894 | 0.505 |
COc1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)nc1 | -8.164 | 8.7 | 0.482 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c(C)c1 | -8.463 | 10.258 | 0.48 |
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.94 | 5.114 | 0.464 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -9.799 | -2.387 | 0.496 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.376 | 1.348 | 0.464 |
Cc1ccccc1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F | -8.131 | 9.115 | 0.451 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.384 | -5.113 | 0.454 |
COc1ccccc1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.161 | 18.624 | 0.458 |
O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1cccc(Cl)c1F | -8.248 | 7.313 | 0.455 |
Nc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.706 | 12.376 | 0.45 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1ccc(F)cc1Cl | -8.77 | 1.692 | 0.47 |
Cc1cc(Cl)c(C(=O)Nc2cc(Nc3ccncc3)ncc2F)c(Cl)c1 | -8.746 | 5.817 | 0.475 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1c(Cl)cc(CF)cc1Cl | -8.968 | 12.401 | 0.471 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.504 | 10.362 | 0.451 |
Cc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.592 | 10.805 | 0.465 |
CC1(C(=O)Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)CC1 | -8.025 | 1.463 | 0.455 |
O=C(Nc1cc(Nc2cc(CO)ccn2)ncc1F)c1ccccc1 | -9.18 | 2.422 | 0.457 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(N)ncc2F)c(Cl)c1 | -8.304 | 21.744 | 0.473 |
CC(C)NC(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -8.622 | 4.312 | 0.459 |
CNC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -8.537 | 0.154 | 0.448 |
Cc1cncc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)n1 | -8.616 | -0.361 | 0.471 |
Nc1ccccc1C(=O)Nc1ccnc(Nc2ccncn2)c1 | -8.403 | 13.727 | 0.443 |
CC(C)CC(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -9.132 | -1.344 | 0.459 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.167 | -4.659 | 0.492 |
N#CCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1 | -9.476 | 6.394 | 0.441 |
O=C(Nc1cc(NC(=O)c2c(F)cccc2F)c(F)cn1)NC1CC1 | -9.638 | -4.779 | 0.447 |
COc1ccc(C(=O)Nc2ccnc(Nc3cc(C)nc(Cl)n3)c2)c(Cl)c1 | -8.193 | -1.22 | 0.49 |
Cn1ccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1 | -8.366 | 4.479 | 0.462 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1cc(O)ccc1F | -9.007 | 9.908 | 0.456 |
CC(=O)Nc1cc(NC(=O)c2cccc(F)c2C)ccn1 | -8.255 | 9.575 | 0.437 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(O)c2)c(F)cn1 | -9.267 | 8.839 | 0.453 |
O=C(Nc1ccnc(Nc2nccs2)c1)c1ccccc1F | -8.054 | 5.098 | 0.436 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | -9.008 | 7.639 | 0.488 |
CSCC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.505 | -8.095 | 0.456 |
Cc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.154 | 12.048 | 0.454 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c1Cl | -9.106 | 7.116 | 0.469 |
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)CC3CC3)ncc2F)c1 | -8.971 | -0.796 | 0.468 |
O=C(Nc1cc(Nc2cn[nH]c2)ncc1F)c1ccccc1Cl | -9.397 | -10.604 | 0.44 |
N#CCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1 | -8.72 | -2.036 | 0.445 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1ccc(Cl)cc1Cl | -8.052 | 13.813 | 0.458 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(N)c1 | -8.916 | 19.113 | 0.477 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3cc(F)ccc3F)ccn2)n1 | -8.263 | -4.011 | 0.46 |
O=C(CCO)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -9.63 | -0.727 | 0.458 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.654 | 19.483 | 0.483 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)CC(C)C)c1 | -8.384 | 15.945 | 0.473 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.989 | -1.206 | 0.469 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1ccc(F)cc1 | -8.692 | 14.231 | 0.448 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1 | -8.274 | 15.415 | 0.46 |
C=Cc1cc(Cl)c(C(=O)Nc2cc(N)ncc2F)c(Cl)c1 | -8.131 | 15.767 | 0.459 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1ccc(Cl)cc1F | -8.103 | 9.372 | 0.465 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccn(C)n3)c2)c(Cl)c1 | -8.431 | 12.387 | 0.479 |
CCOC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2N)c(F)cn1 | -8.181 | 8.728 | 0.452 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1ccc(Cl)cc1Cl | -8.11 | 5.754 | 0.442 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cc(O)ccc1F | -9.056 | 2.081 | 0.447 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 | -8.06 | 10.294 | 0.449 |
CCOC(=O)c1cnc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)cn1 | -8.25 | 0.745 | 0.495 |
CCNC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.477 | 8.49 | 0.452 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)c1 | -8.143 | 6.169 | 0.475 |
Nc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CCC3)ncc2F)c1 | -9.505 | -7.932 | 0.473 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1 | -8.372 | 13.224 | 0.456 |
O=C(Nc1ccnc(Nc2cccc(CO)n2)c1)c1cccc(Cl)c1F | -9.298 | -0.967 | 0.474 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c(Cl)c1 | -8.424 | 6.843 | 0.491 |
O=C(CCO)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -9.359 | 1.698 | 0.457 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)no1 | -8.622 | 4.026 | 0.493 |
CCc1nc(C)cc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)n1 | -8.712 | 0.738 | 0.494 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC(=O)C3)c2)c(Cl)c1 | -9.198 | 4.309 | 0.464 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)c1 | -8.343 | 14.693 | 0.476 |
Nc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.229 | 15.947 | 0.461 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1cc(O)ccc1Cl | -9.25 | -7.997 | 0.48 |
Nc1cccc(Cl)c1C(=O)Nc1cc(Nc2ncccc2F)ncc1F | -9.263 | 5.733 | 0.463 |
COc1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)nc1 | -9.297 | -5.305 | 0.476 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)ncn1 | -8.238 | 8.911 | 0.464 |
O=C(Nc1ccnc(Nc2cccc(N3CCOCC3)n2)c1)c1ccccc1Cl | -8.566 | 1.532 | 0.513 |
Cc1cc(F)ccc1C(=O)Nc1ccnc(Nc2cc(C3CC3)nc(N)n2)c1 | -8.669 | 4.248 | 0.491 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1cccc(F)c1F | -8.979 | 4.579 | 0.439 |
Cc1cccc(Nc2cc(NC(=O)c3cccc(F)c3)ccn2)c1 | -8.413 | 4.912 | 0.458 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(=O)C3CC3)cc2Cl)ccn1 | -8.3 | 8.693 | 0.511 |
COc1ccc(C(=O)Nc2cc(NC(=O)CC3CC3)ncc2F)c(Cl)c1 | -8.874 | 0.647 | 0.482 |
CCn1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)cn1 | -8.546 | 7.359 | 0.466 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)c(F)cn1 | -8.932 | 11.277 | 0.52 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cccc(Cl)c1 | -8.246 | 3.372 | 0.445 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1 | -8.226 | 12.158 | 0.468 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.337 | 6.574 | 0.47 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.705 | 2.668 | 0.471 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c1 | -8.222 | 11.417 | 0.469 |
Cc1nc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)cc(=O)[nH]1 | -8.585 | -9.964 | 0.469 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n1 | -8.011 | -1.87 | 0.478 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)nc(N)n1 | -8.42 | 12 | 0.478 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -9.197 | -2.087 | 0.457 |