Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(Cl)cc(CO)cc1Cl | -9.238 | 3.139 | 0.476 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1cccc(F)c1F | -8.862 | -11.181 | 0.495 |
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1 | -8.22 | 7.4 | 0.473 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.445 | 11.096 | 0.475 |
CN(C)c1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)nc1 | -8.579 | -4.378 | 0.496 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(CO)n3)c2)c1 | -9.46 | 8.637 | 0.489 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | -8.873 | -2.448 | 0.472 |
O=C(Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1)NC1CCC1 | -8.527 | 9.989 | 0.466 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.409 | 5.42 | 0.447 |
COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -8.625 | -7.846 | 0.479 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(Nc2ccccc2)ncc1F | -8.962 | 7.847 | 0.459 |
CCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.282 | 12.766 | 0.437 |
O=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c(Cl)c1 | -8.482 | 3.673 | 0.466 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1ccc(O)cc1Cl | -9.935 | -1.748 | 0.474 |
COCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2OC)c(F)cn1 | -8.48 | 1.505 | 0.47 |
COc1ccc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)nc1 | -8.602 | 0.94 | 0.471 |
O=C(Nc1ccnc(Nc2cccnn2)c1)c1c(F)cccc1Cl | -8.461 | -8.953 | 0.449 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cccnc1 | -8.523 | 14.393 | 0.456 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)ccn1 | -8.417 | 18.35 | 0.469 |
Cc1cc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)on1 | -9.053 | -12.054 | 0.463 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccnc(CO)n2)c1 | -9.354 | 0.93 | 0.48 |
COc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c1 | -8.714 | 5.272 | 0.486 |
COc1cccc(C(=O)Nc2ccnc(NC(C)=O)c2)c1F | -8.285 | 3.5 | 0.45 |
Cc1cc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)on1 | -8.672 | 1.209 | 0.458 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1ccc(Cl)cc1Cl | -8.794 | 8.276 | 0.476 |
O=C(Nc1cc(Nc2ccccc2)ncc1F)c1cc(O)ccc1Cl | -9.623 | -11.828 | 0.455 |
CCn1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)cn1 | -8.725 | -1.802 | 0.474 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3F)ccn2)nc(N2CCC2)n1 | -8.641 | -10.437 | 0.493 |
CN(C)c1cncc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)n1 | -8.762 | -1.127 | 0.487 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1 | -8.766 | 0.634 | 0.483 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC(=O)C3)c2)c(F)c1 | -8.261 | 7.451 | 0.478 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccccc1Cl | -8.754 | -2.304 | 0.46 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2nc(C)cc(C)n2)c1 | -8.127 | 14.205 | 0.488 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.591 | 5.058 | 0.454 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -9.285 | -1.34 | 0.458 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(Nc2ccncc2)ncc1F | -8.4 | 8.393 | 0.455 |
COc1cccc(C)c1C(=O)Nc1ccnc(Nc2ccccn2)c1 | -8.237 | 16.784 | 0.472 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.44 | 17.465 | 0.461 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c(C)c1 | -8.785 | 5.304 | 0.472 |
COc1cccc(Cl)c1C(=O)Nc1cc(Nc2ncccn2)ncc1F | -8.609 | 6.802 | 0.472 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1 | -8.113 | 12.811 | 0.455 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc(NCC(C)O)n1 | -10.571 | -13.799 | 0.518 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1cccc(F)c1F | -8.489 | 0.33 | 0.431 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccc(C#N)c(C)n2)c1 | -8.059 | 12.444 | 0.486 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c1C | -8.994 | 9.434 | 0.488 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(C)cc3Cl)c(F)cn2)nc1 | -8.433 | 16.794 | 0.488 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)c(F)cn1 | -9.279 | 9.221 | 0.454 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.247 | 5.619 | 0.453 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)c(F)cn2)n1 | -8.63 | -6.341 | 0.48 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(F)cc3)ccn2)c1 | -8.308 | 12.042 | 0.458 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)c1 | -8.768 | 12.22 | 0.508 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)n1 | -10.594 | -7.301 | 0.476 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c1 | -9.412 | -11.602 | 0.463 |
O=C(CCO)Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1 | -9.748 | 8.836 | 0.465 |
COc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.707 | -6.967 | 0.474 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1cc(O)ccc1Cl | -9.171 | -2.812 | 0.443 |
COc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.828 | -3.697 | 0.482 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c(Cl)c1 | -8.619 | 10.417 | 0.469 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)=O)cc2Cl)c(F)cn1 | -8.912 | 13.175 | 0.493 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c1F | -9.158 | 5.085 | 0.466 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)CF)c2)c1F | -8.237 | 11.331 | 0.436 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.66 | 11.389 | 0.491 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c1 | -8.659 | 11.06 | 0.452 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.335 | 6.422 | 0.45 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1Cl | -8.97 | 4.862 | 0.471 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1 | -9.682 | 12.559 | 0.493 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -9.01 | 13.481 | 0.458 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)CC(C)C)ncc1F | -8.393 | 11.9 | 0.48 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccccc2)c(F)cn1 | -8.993 | 4.254 | 0.446 |
CC(C)OC(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1 | -8.256 | 3.916 | 0.448 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)ccn1 | -8.536 | 10.943 | 0.452 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1c(F)ccc(F)c1Cl | -8.673 | 1.796 | 0.466 |
O=C(CO)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -8.715 | 9.625 | 0.443 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1 | -8.652 | 0.756 | 0.46 |
COc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CCCCC3)ncc2F)c1 | -8.715 | 8.771 | 0.489 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1ccc(F)cc1 | -8.395 | 9.494 | 0.437 |
Nc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.296 | 9.747 | 0.449 |
Cc1cccc(N)c1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -8.847 | 9.549 | 0.469 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C(C)C)ncc2F)c(Cl)c1 | -8.795 | 14.604 | 0.47 |
COc1ccccc1C(=O)Nc1ccnc(Nc2cncc(C)n2)c1 | -8.012 | 17.036 | 0.473 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1cccnc1 | -8.47 | 6.775 | 0.452 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1cccc(O)c1F | -9.548 | 11.992 | 0.45 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cc(C)nc(C(C)C)n2)c1 | -8.631 | 10.87 | 0.517 |
Nc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.321 | 13.924 | 0.444 |
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.59 | 11.684 | 0.476 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1 | -8.216 | 15.393 | 0.487 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.34 | 21.087 | 0.471 |
COc1cccc(C(=O)Nc2ccnc(Nc3cc(Cl)nc(C)n3)c2)c1F | -8.061 | -0.295 | 0.486 |
Nc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.483 | 13.806 | 0.467 |
CN(C)c1ccc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)nc1 | -8.169 | 11.954 | 0.491 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.209 | 20.155 | 0.483 |
CCc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc(N(C)C)n1 | -9.624 | -1.413 | 0.509 |
Cc1nc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)ccc1C#N | -8.852 | -4.497 | 0.481 |
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.497 | 10.58 | 0.463 |
COc1ccnc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)c1 | -8.421 | 11.903 | 0.477 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)on1 | -8.209 | 5.081 | 0.493 |
CCc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)ccn2)nc(N)n1 | -8.632 | 7.047 | 0.506 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.994 | 13.163 | 0.462 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c(Cl)c1 | -9.152 | 0.18 | 0.482 |
O=C(Nc1cc(NC(=O)c2cccnc2)c(F)cn1)NC1CC1 | -8.361 | -2.207 | 0.45 |