Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
O=C(Nc1ccnc(Nc2cccc(=O)[nH]2)c1)c1c(F)cccc1Cl | -8.672 | -5.201 | 0.46 |
Cc1ccc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)c(F)cn2)nc1 | -9.24 | 11.104 | 0.482 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCC3)c2)c(Cl)c1 | -8.281 | 11.728 | 0.463 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.431 | 7.921 | 0.461 |
Nc1ccc(F)c(C(=O)Nc2ccnc(Nc3ccncc3)c2)c1 | -8.175 | 3.543 | 0.448 |
COC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.173 | -5.687 | 0.437 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1c(Cl)cccc1Br | -8.894 | 10.213 | 0.459 |
Nc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1 | -9.362 | 6.672 | 0.452 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2ccc(C)cn2)c1 | -8.026 | 20.743 | 0.485 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1cc(O)ccc1F | -9.968 | 0.844 | 0.447 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc(C(C)C)n1 | -8.389 | -3.907 | 0.494 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1cc(O)ccc1Cl | -9.635 | -2.331 | 0.469 |
O=C(CC1CC1)Nc1cc(NC(=O)c2ccc(O)cc2)ccn1 | -8.348 | 12.832 | 0.451 |
Cc1ccnc(Nc2cc(NC(=O)c3ccc(C)cc3Cl)ccn2)c1 | -8.553 | 13.357 | 0.474 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cc(C)cc(C)n2)c1 | -8.147 | 19.262 | 0.494 |
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc(C(F)(F)F)n1 | -8.913 | -6.325 | 0.49 |
Nc1cccc(Cl)c1C(=O)Nc1cc(Nc2ncccn2)ncc1F | -8.827 | 5.188 | 0.458 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c(Cl)c1 | -8.445 | 6.953 | 0.503 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)NC(C)C)ncc1F | -8.861 | 2.091 | 0.476 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1ccc(F)cc1Cl | -8.642 | -4.163 | 0.455 |
CCOC(=O)c1ccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)cc1 | -8.571 | -6.526 | 0.508 |
Cc1cc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)nc(C2CC2)n1 | -8.521 | 7.635 | 0.497 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1 | -8.071 | 5.739 | 0.472 |
CC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)c(F)cn1 | -8.931 | 20.34 | 0.443 |
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)n1 | -8.92 | -7.855 | 0.514 |
Cc1ccc(C)c(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1 | -8.366 | 10.061 | 0.457 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.464 | 13.469 | 0.458 |
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1)NC1CC(O)C1 | -9.246 | 6.758 | 0.491 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(CO)nc(C)n2)c1 | -8.761 | -4.752 | 0.492 |
Nc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2ccc(CO)cn2)c1 | -8.217 | 20.904 | 0.481 |
COC(=O)c1cccc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -9.232 | -4.451 | 0.491 |
O=C(COCc1ccccc1)Nc1cc(NC(=O)c2ccncc2)ccn1 | -8.161 | 5.328 | 0.496 |
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc(NC(C)C)n1 | -8.95 | -3.327 | 0.513 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1ccccc1Cl | -8.82 | 2.457 | 0.469 |
Cc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c1 | -8.513 | 1.816 | 0.468 |
Cc1c(Cl)cccc1C(=O)Nc1cc(Nc2ccncn2)ncc1F | -8.478 | 3.196 | 0.46 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(F)c1 | -9.349 | -4.343 | 0.451 |
Nc1nc(Nc2cc(NC(=O)c3ccccc3C(F)(F)F)ccn2)cc(C2CC2)n1 | -8.874 | -5.345 | 0.501 |
Cc1cncc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)c(F)cn2)n1 | -8.913 | 3.163 | 0.468 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n1 | -8.434 | 12.59 | 0.467 |
O=C(Nc1ccnc(Nc2cccc(CO)n2)c1)c1c(Cl)cc(Cl)cc1Cl | -8.703 | 1.398 | 0.492 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1ccccc1C(F)(F)F | -8.751 | -0.848 | 0.464 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(C)C)c2)c(Cl)c1 | -8.416 | 13.771 | 0.465 |
COc1cccc(Nc2cc(NC(=O)c3c(C)cccc3C)ccn2)n1 | -8.165 | 13.228 | 0.479 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c(Cl)c1 | -9.078 | 9.941 | 0.491 |
COc1ccccc1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1 | -8.598 | 13.143 | 0.469 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc1 | -9.147 | 1.903 | 0.515 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F | -8.96 | 11.059 | 0.471 |
COc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2cccc(CO)n2)c1 | -8.951 | 3.105 | 0.494 |
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)no1 | -8.678 | -9.442 | 0.455 |
O=C(Nc1cc(Nc2cccnn2)ncc1F)c1cccc(Cl)c1 | -8.746 | 1.482 | 0.445 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)c1 | -8.531 | 10.711 | 0.483 |
CC(C)OC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.295 | 14.866 | 0.462 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.148 | 17.138 | 0.473 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc(N2CCC2)n1 | -8.564 | -7.999 | 0.505 |
CNc1nc(Nc2cc(NC(=O)c3ccccc3N)ccn2)cc(C(C)C)n1 | -8.349 | 6.435 | 0.498 |
CCOC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1 | -8.679 | -7.906 | 0.453 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -8.727 | 5.431 | 0.47 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(N)n3)c2)c1 | -8.88 | 6.459 | 0.462 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)C1 | -8.611 | 7.321 | 0.488 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.675 | -8.743 | 0.45 |
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.703 | 10.549 | 0.448 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c(N)c1 | -8.51 | 26.888 | 0.499 |
O=C(Nc1cc(Nc2cccc(CO)n2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -9.45 | 3.379 | 0.492 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2F)c(F)cn1 | -9.161 | 4.893 | 0.451 |
CCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2OC)ccn1 | -8.053 | 21.094 | 0.458 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1F | -8.705 | 7.488 | 0.437 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)CSC)ncc1F | -8.999 | 7.24 | 0.471 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)NC2CC2)ncc1F | -8.822 | 9.696 | 0.46 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c1 | -8.399 | 7.267 | 0.463 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1c(Cl)cc(CO)cc1Cl | -9.002 | 8.17 | 0.484 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(N2CCC(O)C2)n1 | -9.057 | -18.093 | 0.517 |
Cc1cncc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)n1 | -8.584 | 0.693 | 0.462 |
COC(=O)c1cccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1 | -8.312 | -8.486 | 0.492 |
COc1ccccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -9.139 | -8.551 | 0.471 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1cccc(O)c1F | -8.804 | 6.851 | 0.446 |
CN(C)c1cccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1 | -8.348 | 3.168 | 0.49 |
Nc1nc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)cc(C2CC2)n1 | -8.78 | 2.671 | 0.485 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1cccc(F)c1Cl | -8.394 | -1.817 | 0.453 |
Cc1cc(N)ccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -9.338 | -6.442 | 0.467 |
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.077 | 8.247 | 0.447 |
O=C(Nc1ccnc(Nc2cccc(N3CCOCC3)n2)c1)c1cc(O)ccc1Cl | -9.005 | 8.145 | 0.52 |
Cc1ccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc1 | -8.395 | 2.202 | 0.462 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1cccc(Cl)c1F | -8.35 | 0.608 | 0.443 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)c(F)cn1 | -8.649 | 21.974 | 0.495 |
CCn1cc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)cn1 | -9.461 | -1.201 | 0.481 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c(C)c1 | -8.337 | 16.557 | 0.501 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(Nc3ccncn3)ncc2F)c(Cl)c1 | -8.306 | 8.878 | 0.49 |
Nc1cc(Cl)ccc1C(=O)Nc1cc(Nc2ccccc2)ncc1F | -8.311 | 16.969 | 0.46 |
Cc1ccc(O)cc1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -9.5 | -0.329 | 0.462 |
O=C(Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1)NC1CC1 | -8.353 | 7.679 | 0.456 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1cccc(O)c1 | -8.343 | 11.172 | 0.445 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(Cl)c1 | -9.679 | -4.804 | 0.476 |
Nc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c1 | -8.535 | 9.729 | 0.471 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)n1 | -8.221 | 9.579 | 0.478 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)c(F)cn1 | -9.628 | 0.258 | 0.472 |
CNc1nc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)cc(C(C)C)n1 | -8.632 | 13.143 | 0.509 |
Cc1ccccc1C(=O)Nc1ccnc(Nc2ccccn2)c1 | -8.558 | 13.708 | 0.451 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cc(C)ncn2)c1 | -8.33 | 10.533 | 0.477 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cc(F)ccc1F | -8.306 | 0.939 | 0.443 |