Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -8.433 | 2.585 | 0.453 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1cc(Cl)ccc1F | -8.845 | 3.312 | 0.453 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccc(O)cc1 | -8.8 | 8.603 | 0.46 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.495 | 14.381 | 0.481 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1Cl | -9.242 | 4.87 | 0.454 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)ccn1 | -9.014 | 8.15 | 0.501 |
Nc1cccc(C(=O)Nc2ccnc(Nc3cn[nH]c3)c2)c1Cl | -8.833 | 7.034 | 0.448 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1ccccc1Cl | -9.053 | 3.701 | 0.461 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -8.972 | 9.39 | 0.455 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(Nc2ccccn2)ncc1F | -8.467 | 15.563 | 0.456 |
Nc1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1 | -8.642 | 14.021 | 0.465 |
COc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2ccnc(CO)n2)c1 | -8.885 | -2.662 | 0.49 |
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.819 | 12.691 | 0.443 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C(C)C)c1 | -8.287 | 14.17 | 0.457 |
CSCC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)c(F)cn1 | -9.142 | 1.731 | 0.454 |
CCNC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1 | -9.435 | -12.995 | 0.451 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3OC)ccn2)n1 | -8.427 | -2.074 | 0.498 |
COc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1 | -8.985 | -5.756 | 0.476 |
CN(C)c1cnc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)c(F)cn2)cn1 | -9.157 | 14.735 | 0.517 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(F)c1 | -8.283 | 12.213 | 0.46 |
COc1cccc(C(=O)Nc2ccnc(Nc3cccc(C)n3)c2)c1 | -8.186 | 13.263 | 0.477 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)c(F)cn2)nc1 | -9.221 | 17.357 | 0.496 |
O=C(Nc1ccnc(Nc2cnccn2)c1)c1c(Cl)cccc1Br | -8.143 | 6.145 | 0.453 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)CC(C)C)c1 | -8.253 | 20.166 | 0.483 |
O=C(CSC(F)F)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1 | -8.761 | -0.961 | 0.454 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(F)cccc1Cl | -8.629 | -0.486 | 0.464 |
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.524 | 8.777 | 0.463 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -9.1 | 0.63 | 0.453 |
COc1c(Cl)cccc1C(=O)Nc1cc(Nc2cc(CO)ccn2)ncc1F | -8.873 | 1.214 | 0.49 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccncc2)c(F)cn1 | -8.443 | 6.352 | 0.469 |
O=C(Nc1ccnc(Nc2nccs2)c1)c1c(F)cccc1F | -8.35 | -1.295 | 0.439 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1cccc(Cl)c1 | -8.286 | 2.764 | 0.447 |
CNc1nc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)cc(C(C)C)n1 | -8.853 | 0.776 | 0.509 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c1F | -8.307 | 5.501 | 0.47 |
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.45 | -0.631 | 0.492 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -8.986 | 10.696 | 0.476 |
O=C(Nc1cc(Nc2ccc(N3CCOCC3)cn2)ncc1F)c1ccccc1Cl | -8.905 | -11.052 | 0.509 |
Cc1cnc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)o1 | -8 | 12.007 | 0.454 |
Cc1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1 | -9.015 | 4.735 | 0.47 |
COc1cccc(Cl)c1C(=O)Nc1cc(N)ncc1F | -8.727 | 10.024 | 0.452 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1 | -8.99 | 11.614 | 0.47 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1C(F)(F)F | -8.475 | 7.772 | 0.461 |
O=C(Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1)NC1CCC1 | -8.821 | -1.469 | 0.469 |
CSCC(=O)Nc1cc(NC(=O)c2ccc(N)cc2)ccn1 | -8.374 | 11.243 | 0.446 |
Nc1cc(F)ccc1C(=O)Nc1ccnc(Nc2ncccc2F)c1 | -8.23 | 24.808 | 0.457 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c(F)c1 | -8.732 | 9.011 | 0.479 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(N)c1 | -8.093 | 20.419 | 0.475 |
Cc1cc(Nc2cc(NC(=O)c3cccc(N)c3C)ccn2)nc(Cl)n1 | -8.2 | 0.825 | 0.482 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1 | -9.092 | 9.399 | 0.499 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1F | -8.602 | 13.63 | 0.468 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1 | -8.963 | -9.764 | 0.479 |
CN(C)c1cncc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)n1 | -8.19 | 0.211 | 0.48 |
Nc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C(F)F)ncc2F)c1 | -9.532 | -6.488 | 0.444 |
Cc1c(O)cccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.95 | 9.852 | 0.487 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -8.457 | 13.053 | 0.47 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)CCO)c1 | -9.31 | 13.54 | 0.475 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CNC(C)=O)c1 | -9.33 | 13.748 | 0.509 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)cc1 | -9.021 | 8.8 | 0.485 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -8.845 | 11.534 | 0.472 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c(Cl)c1 | -8.359 | 14.298 | 0.468 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)nc1 | -8.252 | 13.431 | 0.467 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(=O)C3)c2)c1 | -8.312 | 10.834 | 0.452 |
CN(C)c1cccc(Nc2cc(NC(=O)c3cccc(F)c3F)ccn2)n1 | -8.143 | -0.448 | 0.481 |
Cc1c(N)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.728 | 9.936 | 0.468 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1cccc(F)c1F | -8.418 | 5.177 | 0.443 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -9.519 | 6.8 | 0.476 |
COc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3(C)C)ncc2F)c(Cl)c1 | -9.036 | 8.198 | 0.499 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2cccc(F)c2)ccn1 | -8.057 | 11.208 | 0.466 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)nc1 | -8.728 | 7.481 | 0.467 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc1 | -8.592 | -0.038 | 0.502 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)C1 | -8.872 | 3.358 | 0.464 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCCCC3)c2)c(C)c1 | -8.229 | 22.237 | 0.49 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2N)ccn1 | -8.185 | 18.806 | 0.462 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cccnn2)c1 | -8.06 | 7.159 | 0.462 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cnccn3)c2)c1 | -8.254 | 12.208 | 0.451 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c(Cl)c1 | -8.537 | 9.759 | 0.48 |
Nc1cccc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)c(F)cn2)n1 | -8.813 | 16.242 | 0.468 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(Cl)c1 | -9.159 | 14.853 | 0.488 |
COc1ccnc(Nc2cc(NC(=O)c3ccc(OC)cc3C)ccn2)c1 | -8.466 | 17.061 | 0.49 |
COc1ccc(C(=O)Nc2ccnc(Nc3cccc(C)n3)c2)c(Cl)c1 | -8.176 | 12.979 | 0.486 |
O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1c(F)cccc1F | -8.701 | 1.848 | 0.459 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1 | -9.017 | 5.889 | 0.477 |
Cc1cc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)nc(NCC2CC2)n1 | -8.821 | -7.677 | 0.517 |
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.218 | 10.696 | 0.467 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccccc3F)ccn2)nc1 | -8.842 | 1.527 | 0.496 |
O=C(Nc1cc(Nc2ncccc2F)ncc1F)c1c(Cl)cc(CO)cc1Cl | -8.785 | 18.077 | 0.486 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -9.549 | 11.212 | 0.471 |
COCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -8.288 | 2.117 | 0.448 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(Cl)c1 | -8.872 | 14.273 | 0.502 |
O=C(Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1)NC1CC(O)C1 | -8.789 | 3.037 | 0.478 |
CNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1 | -9.727 | -1.299 | 0.456 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2)c(F)cn1 | -8.93 | 13.312 | 0.45 |
Nc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.067 | 19.39 | 0.45 |
O=C(Nc1cc(Nc2cnccn2)ncc1F)c1cccc(Cl)c1 | -8.068 | 11.166 | 0.451 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)CF)ncc2F)c(Cl)c1 | -8.325 | 14.353 | 0.479 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cccc(Cl)c1F | -8.5 | 10.751 | 0.469 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cc(Cl)ccc1F | -9.336 | 2.107 | 0.465 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cccc(F)c3C)ccn2)n1 | -8.002 | 13.345 | 0.472 |
COc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC3CNC(C)=O)ncc2F)c1 | -9.185 | 2.182 | 0.509 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1ccc(O)cc1 | -8.514 | 7.271 | 0.448 |