Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -9.111 | 12.396 | 0.462 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1cc(F)ccc1Cl | -9.131 | -5.873 | 0.461 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c(N)c1 | -8.805 | 18.725 | 0.454 |
O=C(Nc1ccnc(Nc2cc(CN3CCOCC3)ccn2)c1)c1ccccc1Cl | -8.909 | -3.709 | 0.519 |
CN(C)C(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c(Cl)c1 | -8.63 | -0.575 | 0.513 |
CSCC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -8.799 | 2.983 | 0.451 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)Cc2ccccc2)ncc1F | -8.718 | 12.764 | 0.483 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)c(F)cn1 | -9.051 | 5.724 | 0.448 |
O=C(Nc1cc(NC(=O)c2cccc(Cl)c2)ccn1)NC1CC1 | -8.11 | 3.524 | 0.452 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1ccc(O)cc1 | -9.245 | 5.536 | 0.445 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -8.729 | 5.156 | 0.442 |
Nc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.169 | 15.804 | 0.452 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c(F)c1 | -9.666 | -4.73 | 0.449 |
CN(C)c1cccc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)c(F)cn2)n1 | -8.991 | -6.697 | 0.502 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1ccc(O)cc1Cl | -8.395 | 6.889 | 0.456 |
O=C(Nc1ccnc(Nc2cccnn2)c1)c1cc(F)ccc1Cl | -8.518 | -6.449 | 0.445 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1 | -8.526 | 6.635 | 0.452 |
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1)NC1CC(O)C1 | -9 | -0.702 | 0.48 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccc(F)cc2)ccn1 | -8.146 | 18.169 | 0.471 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1cccc(Cl)c1F | -8.89 | 6.319 | 0.453 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c1N | -8.041 | 19.352 | 0.469 |
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(C(C)C)nc(N)n2)c1 | -8.643 | 8.833 | 0.5 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cc(C)nc(CO)n2)c1 | -8.888 | 6.345 | 0.503 |
Nc1ccccc1C(=O)Nc1ccnc(Nc2cc(C3CC3)[nH]n2)c1 | -8.119 | 5.358 | 0.468 |
Nc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c1 | -9.148 | 4.168 | 0.451 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1 | -8.75 | 5.332 | 0.466 |
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -9.067 | 5.155 | 0.466 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -8.484 | -1.989 | 0.464 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccnc(C)n3)c2)c1 | -8.503 | 6.563 | 0.478 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)COCc2ccccc2)c1 | -8.736 | 9.554 | 0.509 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1c(F)ccc(F)c1Cl | -8.701 | -4.721 | 0.455 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.771 | 17.073 | 0.449 |
CC(C)OC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1 | -8.919 | 4.459 | 0.483 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.504 | 15.438 | 0.47 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -8.967 | -3.345 | 0.477 |
COc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.089 | 0.348 | 0.47 |
CNc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3OC)ccn2)cc(C(C)C)n1 | -8.832 | -1.173 | 0.519 |
CN(C)c1ccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)nc1 | -8.284 | 3.611 | 0.492 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1 | -8.743 | 0.52 | 0.499 |
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1 | -9.237 | 4.132 | 0.481 |
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -9.448 | -7.401 | 0.48 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c(F)c1 | -8.297 | 7.58 | 0.495 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.426 | 14.837 | 0.457 |
Cc1nccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)n1 | -8.734 | -6.436 | 0.465 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1 | -9.057 | 0.1 | 0.471 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3F)ccn2)nc(C2CC2)n1 | -8.463 | -0.744 | 0.493 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)on1 | -8.806 | -15.954 | 0.46 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.958 | 2.04 | 0.45 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(C)=O)c2)c(Cl)c1 | -8.998 | 3.581 | 0.494 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccnc(CO)n2)c1 | -8.632 | 0.308 | 0.48 |
CNC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1 | -8.642 | 1.59 | 0.443 |
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n(C)n1 | -9.04 | 1.276 | 0.47 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccc(C(N)=O)cn2)c1 | -8.455 | 13.878 | 0.496 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)CO)c1 | -8.295 | 12.548 | 0.452 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(=O)C3)c2)c1F | -8.418 | 4.795 | 0.46 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.024 | 15.969 | 0.47 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -9.009 | 12.381 | 0.47 |
COc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3CNC(C)=O)c2)c1 | -8.602 | 9.748 | 0.513 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)c1 | -8.432 | 6.609 | 0.493 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1 | -8.742 | 6.87 | 0.5 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -9.256 | -6.967 | 0.46 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)n1 | -9.552 | -6.464 | 0.478 |
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)n(C)n1 | -8.183 | 0.696 | 0.47 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1 | -8.636 | 5.911 | 0.475 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)CO)c1 | -8.063 | 12.089 | 0.451 |
N#Cc1ccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)nc1 | -8.373 | 0.179 | 0.476 |
Cc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1 | -8.736 | 2.261 | 0.447 |
O=C(CCO)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -9.252 | 2.34 | 0.448 |
COc1ccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc1 | -8.887 | 0.271 | 0.475 |
Nc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1 | -8.198 | 8.737 | 0.451 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.65 | 3.553 | 0.443 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1ccc(F)cc1F | -9.265 | -0.679 | 0.452 |
O=C(Nc1cc(Nc2cncc(CO)n2)ncc1F)c1ccc(Cl)cc1Cl | -9.2 | 0.48 | 0.486 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cc(F)ccc1F | -9.491 | 1.287 | 0.456 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C)nc(N)n2)c1 | -8.582 | -0.211 | 0.485 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.645 | 11.744 | 0.477 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1cccc(F)c1Cl | -8.544 | -2.865 | 0.463 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)c(F)cn2)C1 | -8.955 | -3.575 | 0.467 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -9.339 | -3.191 | 0.461 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C(C)C)c2)c(C)c1 | -8.192 | 21.937 | 0.461 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1cccc(Cl)c1F | -8.441 | 7.774 | 0.465 |
CC(C)NC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.281 | 7.46 | 0.459 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)c(F)cn1 | -9.182 | 6.675 | 0.482 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c(C)c1 | -8.212 | 19.972 | 0.49 |
Nc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)cc(C2CC2)n1 | -9.397 | -10.763 | 0.495 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -8.489 | 23.015 | 0.471 |
Nc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.594 | 12.121 | 0.465 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cc(Cl)ccc1F | -8.616 | -2.308 | 0.443 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(Nc3ncccn3)ncc2F)c(Cl)c1 | -8.626 | 21.96 | 0.499 |
CC1(C(=O)Nc2cc(NC(=O)c3cc(N)ccc3F)c(F)cn2)CC1 | -8.137 | 5.926 | 0.454 |
Cc1nccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)n1 | -8.104 | 8.894 | 0.467 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(N)n3)c2)c(Cl)c1 | -8.7 | 9.778 | 0.474 |
Cc1cc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)ncn1 | -8.903 | -4.384 | 0.468 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)CC(C)C)ncc2F)c(Cl)c1 | -8.618 | 12.039 | 0.519 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1cccc(F)c1Cl | -8.39 | -12.677 | 0.454 |
Nc1ccc(Cl)c(C(=O)Nc2cc(Nc3ncccc3F)ncc2F)c1 | -8.697 | 3.011 | 0.455 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -8.623 | 9.276 | 0.476 |