Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -8.222 | 4.98 | 0.466 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -8.593 | 8.815 | 0.475 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)CC#N)ncc2F)c(Cl)c1 | -8.908 | 6.089 | 0.484 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n(C)n1 | -8.362 | 1.08 | 0.47 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1 | -8.453 | 8.041 | 0.442 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1 | -9.104 | 15.851 | 0.478 |
COc1ccc(Cl)c(C(=O)Nc2cc(Nc3ncccn3)ncc2F)c1 | -8.727 | -3.106 | 0.471 |
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2C(N)=O)ncc1F | -8.257 | 9.431 | 0.479 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -8.588 | 5.567 | 0.458 |
Cc1ccnc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1 | -8.393 | 4.677 | 0.478 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.102 | 10.322 | 0.472 |
Cc1nc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)cc(N(C)C)n1 | -9.554 | -9.642 | 0.499 |
Cc1cccc(C(=O)Nc2ccnc(Nc3cc(CO)ccn3)c2)c1 | -8.68 | 12.38 | 0.472 |
COc1ccnc(Nc2cc(NC(=O)c3cccc(F)c3C)ccn2)c1 | -8.023 | 14.248 | 0.471 |
Nc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.514 | 1.084 | 0.481 |
CNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1 | -8.906 | 4.82 | 0.462 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)NC2CC(O)C2)c1 | -8.792 | 8.318 | 0.472 |
O=C(Nc1ccnc(Nc2ncco2)c1)c1ccc(F)cc1Cl | -8.083 | 3.359 | 0.44 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.718 | -7.347 | 0.462 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c(F)c1 | -8.276 | 16.041 | 0.455 |
COc1cc(C)ccc1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -8.537 | 22.246 | 0.475 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)ccn2)ncn1 | -8.046 | 0.897 | 0.472 |
Cc1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)nc1 | -8.018 | 14.748 | 0.471 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)OC(C)C)ncc1F | -9.046 | 4.908 | 0.465 |
O=C(Nc1cc(NC(=O)c2c(F)cccc2F)c(F)cn1)NC1CCC1 | -9.433 | -1.324 | 0.459 |
COC(=O)c1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)c1 | -8.945 | 11.877 | 0.513 |
CC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2N)c(F)cn1 | -8.626 | 8.195 | 0.443 |
Cc1cc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n[nH]1 | -8.427 | -2.195 | 0.457 |
Cc1cnc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc1 | -8.357 | 9.554 | 0.465 |
COc1cccc(C)c1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.476 | 12.539 | 0.47 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)C1 | -8.134 | 2.348 | 0.458 |
O=C(Nc1cc(NC(=O)C(F)F)ncc1F)c1cc(O)ccc1Cl | -10.003 | -4.729 | 0.441 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1ccncc1 | -8.439 | 12.991 | 0.45 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1cccc(F)c1F | -8.066 | 3.939 | 0.444 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c(Cl)c1 | -9.509 | 5.451 | 0.466 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1 | -8.534 | 11.182 | 0.473 |
COc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)CC2CC2)ncc1F | -8.501 | -2.286 | 0.479 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1c(F)ccc(F)c1Cl | -9.178 | 0.23 | 0.455 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1ccc(O)cc1Cl | -9.533 | -1.963 | 0.468 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c(Cl)c1 | -9.378 | 0.718 | 0.47 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cc(C)nc(N)n2)c1 | -8.602 | 7.868 | 0.486 |
COc1cccc(Nc2cc(NC(=O)c3ccc(N)cc3)ccn2)n1 | -8.302 | 13.583 | 0.473 |
Cc1cnc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)o1 | -8.751 | -1.564 | 0.454 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1c(Cl)cccc1C(F)(F)F | -8.566 | 1.577 | 0.49 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1 | -9.71 | 10.12 | 0.478 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -9.155 | -0.793 | 0.457 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)Oc3ccccc3)c2)c(Cl)c1 | -8.968 | 2.436 | 0.482 |
Nc1ccc(C(=O)Nc2cc(Nc3ccncc3)ncc2F)c(Cl)c1 | -9.365 | -15.281 | 0.464 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1cc(F)ccc1Cl | -8.985 | -0.534 | 0.463 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CC(O)C3)c2)c1F | -8.726 | 2.569 | 0.492 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.21 | 17.237 | 0.454 |
COc1c(F)cccc1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1 | -8.242 | 3.952 | 0.478 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)cc1 | -8.163 | 6.265 | 0.472 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCCCC3)c2)c(Cl)c1 | -8.55 | 6.681 | 0.483 |
Cc1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)nc1 | -8.594 | 9.309 | 0.472 |
CNC(=O)c1cccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.162 | -7.301 | 0.492 |
Cc1cncc(Nc2cc(NC(=O)c3ccc(F)cc3F)ccn2)n1 | -8.135 | 11.921 | 0.458 |
Cc1cc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)nc(N2CCC2)n1 | -8.954 | -8.963 | 0.507 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(=O)C3CC3)cc2Cl)c(F)cn1 | -9.023 | -3.634 | 0.525 |
O=Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cn[nH]c3)c2)c(Cl)c1 | -8.363 | 2.999 | 0.469 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -9.246 | 2.25 | 0.509 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(Cl)c1 | -9.369 | -1.681 | 0.461 |
COC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1 | -9.516 | -0.482 | 0.452 |
COc1nccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)n1 | -8.546 | 5.027 | 0.481 |
COc1cccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.139 | -4.804 | 0.472 |
COc1ccc(F)cc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.458 | 10.419 | 0.463 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)c(F)cn1 | -8.637 | 5.721 | 0.503 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1 | -8.443 | 1.235 | 0.49 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -9.015 | 8.419 | 0.46 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c1 | -8.918 | 3.729 | 0.468 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccccc2F)c(F)cn1 | -8.808 | 2.341 | 0.462 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1c(F)ccc(F)c1Cl | -8.102 | 1.995 | 0.456 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1cccc(Cl)c1F | -8.66 | 6.843 | 0.451 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c(Cl)c1 | -9.618 | 10.529 | 0.515 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -8.289 | 12.725 | 0.474 |
O=C(Nc1ccnc(Nc2cnccn2)c1)c1cccc(F)c1 | -8.004 | 11.374 | 0.433 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(O)c2)c(F)cn1 | -9.451 | 9.802 | 0.455 |
COc1nccc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)n1 | -8.261 | -0.226 | 0.47 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C(CO)CO)c1 | -8.143 | 10.666 | 0.471 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(Cl)c1 | -9.422 | -5.861 | 0.475 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccn1 | -8.313 | 1.138 | 0.463 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -8.901 | 9.236 | 0.472 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(=O)[nH]3)c2)c(Cl)c1 | -8.655 | -0.179 | 0.478 |
CNc1nc(Nc2cc(NC(=O)c3ccc(Cl)cc3)ccn2)cc(C(C)C)n1 | -8.399 | 7.925 | 0.512 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -8.877 | 0.921 | 0.461 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(O)c2F)ccn1 | -8.853 | 6.497 | 0.452 |
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.601 | 1.173 | 0.462 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1ccccc1C(F)(F)F | -8.958 | 1.843 | 0.48 |
O=C(Nc1ccnc(Nc2ncccc2F)c1)c1c(Cl)cc(CO)cc1Cl | -8.078 | 16.911 | 0.483 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC3CC(O)C3)c2)c(Cl)c1 | -9.042 | -4.61 | 0.503 |
COc1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1 | -8.005 | 13.369 | 0.477 |
CCn1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)cn1 | -8.867 | -1.16 | 0.471 |
Nc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -9.151 | 0.634 | 0.44 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cncc(C)n3)c2)c(Cl)c1 | -8.195 | 14.306 | 0.482 |
Cc1cccc(Cl)c1C(=O)Nc1cc(Nc2ccnc(N(C)C)n2)ncc1F | -8.957 | -4.179 | 0.493 |
Cc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -9.049 | 1.83 | 0.467 |
Cc1nccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)n1 | -8.277 | 4.671 | 0.465 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1ccc(F)cc1 | -8.72 | 19.861 | 0.458 |
CC(C)c1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N)n1 | -8.618 | -9.497 | 0.492 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccc(O)cc1F | -8.768 | 1.65 | 0.446 |