Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
CNC(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1 | -8.6 | -0.024 | 0.446 |
CSCC(=O)Nc1cc(NC(=O)c2c(C)cccc2C)ccn1 | -8.507 | 14.136 | 0.462 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(Cl)cccc1Cl | -8.958 | 0.31 | 0.469 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1cccc(F)c1F | -9.016 | 3.092 | 0.463 |
N#CCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -9.432 | -2.065 | 0.453 |
Nc1ccccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.038 | 16.639 | 0.472 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.772 | -7.407 | 0.479 |
CN(C)c1cnc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)cn1 | -8.324 | 2.62 | 0.498 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)c1 | -9.427 | -2.467 | 0.482 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1ccccc1C(F)(F)F | -8.784 | -1.898 | 0.46 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1)NC1CC1 | -8.768 | -0.202 | 0.454 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1c(F)cccc1F | -9.429 | -2.792 | 0.44 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C(F)(F)F)[nH]n3)c2)c1 | -8.26 | -5.877 | 0.464 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)nc(N2CCC2)n1 | -9.247 | -10.355 | 0.508 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -8.917 | -2.258 | 0.457 |
COc1ccc(C(=O)Nc2ccnc(Nc3cncc(C)n3)c2)c(Cl)c1 | -8.078 | 17.325 | 0.49 |
Cn1ccc(Nc2cc(NC(=O)c3ccccc3N)ccn2)n1 | -8.081 | 21.566 | 0.454 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cccc(C(N)=O)n3)c2)cc1 | -8.83 | 15.707 | 0.478 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1ccccc1F | -8.531 | 5.785 | 0.471 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)c(F)cn1 | -8.274 | 6.675 | 0.487 |
Nc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)Oc2ccccc2)ncc1F | -8.995 | 1.47 | 0.481 |
O=C(Nc1cc(Nc2cccnn2)ncc1F)c1ccc(Cl)cc1Cl | -8.643 | -4.597 | 0.459 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1ccccc1F | -8.45 | 6.574 | 0.441 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(Cl)c1 | -8.794 | 9.293 | 0.509 |
COc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(Cl)c1 | -9.372 | 3.134 | 0.488 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)ncn1 | -8.682 | 2.146 | 0.495 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccccn3)c2)c(Cl)c1 | -8.068 | 6.372 | 0.482 |
Cn1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)c(F)cn2)n1 | -8.978 | 0.585 | 0.468 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.295 | 14.277 | 0.46 |
O=C(CC1CC1)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -8.962 | 1.983 | 0.465 |
O=C(CCO)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1 | -10.586 | 10.061 | 0.48 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1cccc(Cl)c1F | -8.424 | 2.725 | 0.474 |
O=C(Nc1cc(Nc2ncccn2)ncc1F)c1ccc(Cl)cc1Cl | -8.476 | 4.608 | 0.462 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(C)c1 | -8.265 | 11.86 | 0.492 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1 | -8.998 | -4.425 | 0.487 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1 | -8.998 | 3.519 | 0.483 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccccn1 | -8.939 | 5.66 | 0.45 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1Cl | -8.8 | 14.005 | 0.455 |
COc1ccc(C)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c1 | -8.173 | 16.065 | 0.463 |
Nc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c1 | -9.765 | -9.828 | 0.446 |
COc1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)nc1 | -8.71 | 6.891 | 0.479 |
Cc1cc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)nc(Cl)n1 | -8.582 | -2.258 | 0.478 |
CCc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)nc(N)n1 | -9.953 | -9.124 | 0.483 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1c(F)cccc1F | -8.943 | 4.11 | 0.459 |
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n[nH]1 | -9.263 | 0.245 | 0.461 |
CCc1cc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)nc(NC)n1 | -8.776 | 7.573 | 0.504 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.589 | -2.17 | 0.452 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccc(O)cc2)ccn1 | -8.463 | 13.531 | 0.475 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(Cl)c2)ccn1 | -8.099 | 10.064 | 0.451 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)n1 | -8.791 | -6.546 | 0.482 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cc(Cl)ccc1F | -8.807 | 7.283 | 0.47 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -9.282 | -0.946 | 0.454 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -8.977 | 1.479 | 0.452 |
Cc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1 | -8.915 | 11.976 | 0.459 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3(C)CC3)ncc2F)c1 | -8.302 | 1.427 | 0.473 |
Cc1ccnc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)n1 | -8.967 | 5.735 | 0.47 |
Cc1ccnc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1 | -8.477 | 7.751 | 0.464 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2CNC(C)=O)c1 | -9.082 | 17.778 | 0.522 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1ccccc1 | -8.229 | 7.669 | 0.461 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(Cl)cc(Cl)cc1Cl | -8.861 | 0.904 | 0.477 |
COCCCNC(=O)Nc1cc(NC(=O)c2c(C)cccc2Cl)ccn1 | -8.413 | -2.851 | 0.485 |
Cc1cnc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)nc1 | -8.37 | 2.773 | 0.457 |
Cc1ccc(Nc2cc(NC(=O)c3cccc(F)c3)ccn2)nc1 | -8.245 | 10.107 | 0.456 |
Cc1ccccc1C(=O)Nc1ccnc(Nc2cncc(CO)n2)c1 | -8.529 | 6.532 | 0.471 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F | -8.913 | 8.794 | 0.475 |
Cc1coc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)n1 | -8.04 | 12.584 | 0.462 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3C)ccn2)nc(C2CC2)n1 | -8.34 | -1.868 | 0.499 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccncn3)c2)c(Cl)c1 | -8.112 | 8.536 | 0.494 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(Cl)c1 | -8.437 | -1.625 | 0.503 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1ccc(O)cc1Cl | -8.678 | 2.801 | 0.456 |
CN(C)c1cccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)c(F)cn2)n1 | -8.916 | -1.252 | 0.49 |
COc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c(Cl)c1 | -9.124 | 5.016 | 0.488 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc(N2CC(O)C2)n1 | -8.884 | -6.997 | 0.511 |
Cc1ccnc(Nc2cc(NC(=O)c3ccc(F)cc3F)ccn2)c1 | -8.349 | 8.473 | 0.455 |
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -8.837 | 19.359 | 0.462 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cc(Cl)ccc1F | -8.238 | 3.73 | 0.449 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(C)c1 | -8.679 | 10.039 | 0.468 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1c(Cl)cc(CF)cc1Cl | -9.302 | 12.805 | 0.49 |
CC(=O)Nc1cc(NC(=O)c2cccc(F)c2F)ccn1 | -8.463 | 5.425 | 0.428 |
CCNC(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1 | -8.397 | 0.368 | 0.438 |
O=C(CO)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.231 | 10.595 | 0.439 |
Nc1ccc(C(=O)Nc2cc(NC(=O)NC3CC3)ncc2F)c(Cl)c1 | -9.978 | -12.257 | 0.463 |
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.903 | 7.463 | 0.46 |
CNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.093 | 4.477 | 0.457 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccc(Cl)cc1Cl | -9.286 | -2.272 | 0.475 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1cccc(O)c1Cl | -8.534 | 3.894 | 0.446 |
COc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -9.362 | 3.335 | 0.469 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)Nc2ccccn2)ncc1F | -8.937 | 1.647 | 0.489 |
Cc1c(N)cccc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -9.264 | 13.206 | 0.453 |
Cc1cccc(Cl)c1C(=O)Nc1cc(Nc2ccnc(CO)n2)ncc1F | -9.881 | -7.353 | 0.48 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.321 | 0.832 | 0.463 |
COc1ccccc1C(=O)Nc1ccnc(Nc2cncc(N(C)C)n2)c1 | -8.115 | 10.503 | 0.492 |
N#CCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -9.012 | 11.807 | 0.443 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)c(F)cn2)nc1 | -9.179 | 1.053 | 0.481 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(C)=O)c1 | -8.422 | 7.934 | 0.451 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cnn(C4CCOCC4)c3)c2)c1 | -8.717 | -1.79 | 0.506 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c(F)c1 | -8.286 | 15.348 | 0.468 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | -8.945 | 6.596 | 0.457 |
Nc1cccc(C(=O)Nc2ccnc(Nc3ccccc3)c2)c1F | -8.523 | 3.73 | 0.454 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c(Cl)c1 | -8.562 | 0.726 | 0.475 |