Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -9.009 | 16.504 | 0.465 |
O=C(Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1)NC1CCC1 | -9.097 | 5.689 | 0.466 |
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1ccc(O)cc1Cl | -8.633 | 3.464 | 0.467 |
Cc1coc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1 | -8.094 | 17.936 | 0.458 |
Cc1nccc(Nc2cc(NC(=O)c3ccccc3F)ccn2)n1 | -8.276 | -2.152 | 0.453 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n(C)n1 | -8.306 | 12.029 | 0.481 |
Cc1cc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)no1 | -8.083 | 3.172 | 0.455 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1ccc(F)cc1F | -8.995 | 5.162 | 0.446 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1 | -8.702 | 10.685 | 0.485 |
COc1ccc(F)cc1C(=O)Nc1ccnc(Nc2ccccn2)c1 | -8.077 | 15.762 | 0.46 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2)c(F)cn1 | -8.983 | 2.456 | 0.453 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)Oc3ccccc3)ncc2F)c(Cl)c1 | -9.459 | -0.794 | 0.491 |
Cc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.121 | 2.232 | 0.454 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F | -8.769 | 5.013 | 0.478 |
CCn1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3N)ccn2)cn1 | -8.149 | 10.752 | 0.474 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2ccc(F)cc2)ccn1 | -8.225 | 9.114 | 0.467 |
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)NC2CC(O)C2)c1 | -8.846 | 6.171 | 0.487 |
COc1cccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1 | -8.754 | 4.501 | 0.478 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(N)c2)c(F)cn1 | -8.983 | 11.958 | 0.45 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.624 | 0.444 | 0.474 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCCC3)c2)c(Cl)c1 | -8.919 | 9.227 | 0.492 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cccc(=O)[nH]3)c2)c(Cl)c1 | -8.967 | 5.53 | 0.468 |
COc1ccnc(Nc2cc(NC(=O)c3c(F)cccc3OC)ccn2)c1 | -8.197 | 6.855 | 0.483 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1 | -8.878 | 8.539 | 0.489 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc1 | -8.586 | -7.187 | 0.48 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1 | -8.204 | 19.705 | 0.483 |
CN(C)c1nccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n1 | -8.11 | 5.611 | 0.498 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3nccc(C)n3)c2)c(Cl)c1 | -8.468 | 5.419 | 0.492 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.237 | -1.106 | 0.454 |
O=C(Nc1cc(NC(=O)c2c(F)cccc2F)ccn1)Oc1ccccc1 | -8.574 | -2.559 | 0.468 |
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.211 | 11.626 | 0.459 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3F)ccn2)nc(Cl)n1 | -8.219 | -3.161 | 0.471 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CCO)c2)c(Cl)c1 | -10.04 | 2.359 | 0.461 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccc(F)cc1Cl | -8.699 | 1.54 | 0.448 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1cccc(O)c1Cl | -9.191 | 4.39 | 0.466 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.01 | 13.064 | 0.461 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -8.592 | 4.719 | 0.46 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cc(N4CCOCC4)ncn3)c2)c(Cl)c1 | -9.308 | -1.512 | 0.516 |
CC(=O)Nc1ccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc1C | -9.078 | -4.801 | 0.502 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cc(O)ccc2F)c(F)cn1 | -9.887 | 3.309 | 0.457 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.591 | 13.843 | 0.452 |
O=C(Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1)NC1CCC1 | -9.644 | -5.534 | 0.464 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)CO)c2)c(Cl)c1 | -8.568 | 0.669 | 0.445 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.826 | 1.712 | 0.466 |
Nc1cccc(C(=O)Nc2ccnc(Nc3ccncn3)c2)c1F | -8.325 | 7.541 | 0.446 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cccc(O)c1 | -9.103 | 10.772 | 0.462 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1ccc(O)cc1 | -9.359 | 5.675 | 0.443 |
O=C(Nc1cc(Nc2ncco2)ncc1F)c1cccc(Cl)c1 | -8.125 | 6.75 | 0.437 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1cc(Cl)ccc1Cl | -8.407 | 1.783 | 0.439 |
Cc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)cc(=O)[nH]1 | -8.093 | -2.418 | 0.479 |
Cc1nccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1 | -8.847 | -1.512 | 0.471 |
CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.314 | 12.12 | 0.437 |
Cc1ccc(C(=O)Nc2ccnc(Nc3ccc(C#N)c(C)n3)c2)c(Cl)c1 | -8.846 | 11.535 | 0.495 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)n1 | -8.87 | 6.436 | 0.485 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(Nc3cnn(CC(C)O)c3)c2)c(Cl)c1 | -9.43 | -0.854 | 0.522 |
Nc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -9.234 | 3.016 | 0.467 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1 | -8.193 | 21.314 | 0.465 |
Nc1cccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.918 | 1.849 | 0.461 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c1F | -8.911 | 9.743 | 0.487 |
Cc1ccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc1 | -8.957 | 5.557 | 0.466 |
Nc1ccc(C(=O)Nc2cc(Nc3cnccn3)ncc2F)c(Cl)c1 | -9.257 | -6.978 | 0.457 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1cc(Nc2ccncc2)ncc1F | -8.334 | 12.319 | 0.483 |
Nc1c(F)cccc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.516 | 11.488 | 0.456 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ncco3)c2)c1 | -8.182 | 6.109 | 0.456 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c(Cl)c1 | -9.257 | 8.766 | 0.478 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1c(F)cccc1Cl | -9.093 | -2.809 | 0.462 |
Cc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -8.81 | 4.415 | 0.469 |
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1cc(F)ccc1Cl | -8.433 | 0.144 | 0.46 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.171 | 9.052 | 0.483 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1N | -8.143 | 19.336 | 0.445 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccc(O)cc1Cl | -9.634 | -3.314 | 0.47 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c(C)c1 | -8.251 | 17.264 | 0.474 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)Nc2cccnc2)ncc1F | -9.023 | 0.205 | 0.493 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1 | -9.173 | -0.717 | 0.485 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F | -8.89 | 2.12 | 0.475 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1 | -8.411 | 13.484 | 0.469 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C(C)C)nc(N)n2)c1 | -8.696 | 0.758 | 0.507 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(Cl)cccc1Cl | -8.521 | -8.008 | 0.455 |
CC(C)OC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -8.684 | 0.413 | 0.466 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1c(Cl)cc(CO)cc1Cl | -9.176 | 6.991 | 0.493 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1 | -8.976 | -0.108 | 0.459 |
CN(C)c1nc(Cl)cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -8.724 | -3.531 | 0.499 |
COc1cccc(C(=O)Nc2ccnc(Nc3ccccc3)c2)c1 | -8.161 | 6.945 | 0.458 |
Nc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -9.331 | 11.544 | 0.465 |
CSCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2N)ccn1 | -8.057 | 19.155 | 0.454 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.558 | 11.921 | 0.451 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)cc1 | -8.8 | 11.682 | 0.461 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.504 | 7.48 | 0.458 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)ccn1 | -9.34 | 16.607 | 0.522 |
CC(C)c1cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc(N)n1 | -8.766 | -1.685 | 0.493 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1)Oc1ccccc1 | -8.417 | -6.13 | 0.475 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1 | -8.925 | -0.318 | 0.461 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1 | -8.635 | 6.822 | 0.469 |
Cc1c(O)cccc1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.944 | 10.718 | 0.46 |
Cc1cncc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.438 | 10.328 | 0.468 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)nc1 | -8.856 | -9.8 | 0.496 |
CC(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1 | -8.665 | 7.958 | 0.438 |
Nc1cccc(C(=O)Nc2ccnc(Nc3ccccn3)c2)c1F | -8.308 | 12.535 | 0.445 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1ccccc1 | -8.28 | 8.297 | 0.45 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C)no2)c1 | -8.172 | -0.704 | 0.481 |