Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC(O)C3)c2)cc1 | -8.412 | 14.245 | 0.478 |
O=C(Nc1cc(Nc2cccnn2)ncc1F)c1c(F)cccc1Cl | -9.275 | -8.222 | 0.447 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(F)cccc1F | -9.213 | -1.305 | 0.454 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)ccn1 | -8.398 | 3.793 | 0.479 |
COc1ccc(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)c(Cl)c1 | -8.644 | 10.003 | 0.499 |
O=C(Nc1ccnc(Nc2ncccc2F)c1)c1c(F)cccc1F | -8.004 | 6.572 | 0.448 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -9.117 | -2.441 | 0.465 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1cccc(O)c1 | -8.751 | 8.132 | 0.441 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(F)cc(F)cc1F | -8.67 | 2.869 | 0.444 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1ccccc1F | -9.053 | 3.989 | 0.44 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CF)c1 | -8.252 | 9.449 | 0.454 |
CCS(=O)(=O)Nc1ccc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc1 | -8.874 | 5.074 | 0.524 |
CN(C)c1nc(Cl)cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.159 | -2.6 | 0.494 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1c(F)cccc1Cl | -9.808 | -0.918 | 0.448 |
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)Nc3ccccn3)ncc2F)c1 | -9.352 | -1.25 | 0.487 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)n(C)n1 | -8.105 | 5.001 | 0.469 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1 | -8.127 | 11.562 | 0.471 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c1 | -8.51 | 7.409 | 0.482 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c1Cl | -8.945 | -0.382 | 0.467 |
COc1ccnc(Nc2cc(NC(=O)c3cccc(OC)c3C)ccn2)c1 | -8.335 | 18.006 | 0.493 |
Nc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.861 | 11.835 | 0.454 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccnc(CO)n3)c2)c(Cl)c1 | -8.857 | -1.408 | 0.506 |
CC(C)c1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)nc(N)n1 | -8.473 | -1.375 | 0.491 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1cc(F)ccc1F | -8.713 | 7.608 | 0.443 |
COc1cncc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1 | -8.267 | 8.861 | 0.499 |
CN(C)c1nccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1 | -8.574 | 2.813 | 0.516 |
CCOC(=O)Nc1cc(NC(=O)c2c(C)cccc2Cl)c(F)cn1 | -9.125 | -0.444 | 0.454 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)cc1 | -8.749 | 3.146 | 0.478 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.415 | 7.439 | 0.465 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(C)cc2F)c(F)cn1 | -9.546 | 10.081 | 0.506 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)c1 | -8.43 | 5.085 | 0.463 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -9.126 | 3.862 | 0.46 |
O=C(Nc1cc(NC(=O)c2ccccn2)c(F)cn1)NC1CC1 | -8.42 | 2.319 | 0.461 |
Nc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.304 | 17.393 | 0.462 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1cccc(F)c1F | -8.774 | 5.906 | 0.471 |
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1c(F)cc(F)cc1F | -8.442 | 6.926 | 0.457 |
CCS(=O)(=O)Nc1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1 | -9.397 | -10.811 | 0.518 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cccnc2)c(F)cn1 | -8.515 | -0.513 | 0.481 |
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.247 | -8.75 | 0.479 |
Nc1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)n1 | -8.875 | 9.146 | 0.459 |
CCNc1nc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)cc(C(C)C)n1 | -9.752 | -6.276 | 0.534 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(Cl)cccc1Cl | -8.286 | -7.44 | 0.452 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1 | -8.935 | -5.522 | 0.494 |
COc1cc(C)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.044 | 13.556 | 0.486 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1 | -8.699 | 8.614 | 0.464 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(O)cc2)ccn1 | -8.441 | 16.137 | 0.464 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(Nc2ncc(C)cn2)c1 | -8.026 | 18.737 | 0.491 |
CCn1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)cn1 | -9.242 | 7.223 | 0.493 |
Cc1cc(Nc2cc(NC(=O)c3cccnc3)ccn2)nc(C(C)C)n1 | -8.005 | 4.997 | 0.507 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c(Cl)c1 | -9.589 | 6.053 | 0.47 |
Cc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -8.955 | 1.997 | 0.456 |
CCc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3OC)ccn2)nc(NC)n1 | -8.849 | 0.708 | 0.509 |
CCOC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)c(F)cn1 | -8.908 | 1.837 | 0.448 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(N(C)CCO)n1 | -10.166 | -6.543 | 0.517 |
Nc1cccc(C(=O)Nc2ccnc(Nc3cnccn3)c2)c1F | -8.219 | 12.551 | 0.446 |
Cc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.95 | -1.701 | 0.461 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(C)=O)cc2Cl)ccn1 | -8.232 | 7.816 | 0.505 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1ccccc1Cl | -8.82 | -8.263 | 0.442 |
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1 | -8.304 | 6.219 | 0.465 |
Nc1cccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)c(F)cn2)n1 | -9.505 | 13.292 | 0.491 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1 | -9.131 | 3.537 | 0.455 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)ccn1 | -8.447 | 4.976 | 0.482 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.515 | 13.447 | 0.467 |
CC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -8.866 | 2.8 | 0.434 |
CCC(=O)Nc1cc(NC(=O)c2cccc(F)c2C)ccn1 | -7.999 | 9.527 | 0.44 |
CN(C)c1cccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1 | -8.428 | 0.657 | 0.49 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.663 | 16.738 | 0.466 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(N)cc3)ccn2)c1 | -8.694 | 15.159 | 0.462 |
O=C(Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1)Oc1ccccc1 | -9.649 | -9.424 | 0.476 |
COCC(=O)Nc1cc(NC(=O)c2cccc(N)c2)ccn1 | -8.269 | 11.283 | 0.443 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1ccc(F)cc1 | -8.046 | 18.199 | 0.441 |
Nc1cccc(Nc2cc(NC(=O)c3ccccc3F)ccn2)n1 | -8.884 | 9.431 | 0.453 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccc(Cl)cc1F | -8.318 | 11.171 | 0.452 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1 | -9.21 | -14.648 | 0.486 |
COc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.813 | -2.189 | 0.464 |
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1 | -8.84 | -4.295 | 0.517 |
Nc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -8.844 | 19.472 | 0.45 |
CN(C)C(=O)c1ccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)nc1 | -8.829 | -4.768 | 0.507 |
Cn1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)n1 | -9.124 | 5.66 | 0.467 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2CNC(C)=O)c1 | -9.583 | 5.73 | 0.507 |
O=C(Nc1ccnc(Nc2nccs2)c1)c1cc(O)ccc1Cl | -8.935 | -1.96 | 0.447 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2F)c(F)cn1)NC1CC1 | -9.216 | -1.586 | 0.448 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1ccncc1 | -8.3 | 10.216 | 0.44 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1c(Cl)cc(NC(=O)C2CC2)cc1Cl | -9.664 | 9.29 | 0.521 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.382 | 6.783 | 0.476 |
O=C(Nc1cc(NC(=O)c2ccc(F)cc2)ccn1)NC1CCC1 | -8.16 | 7.143 | 0.456 |
O=C(CC1CC1)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -8.311 | 6.001 | 0.458 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1ccccc1 | -8.326 | 3.596 | 0.444 |
CC(=O)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1 | -8.784 | -4.521 | 0.428 |
Cc1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1 | -8.267 | -3.849 | 0.47 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1ccccc1 | -8.172 | 13.659 | 0.465 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1 | -9.484 | -4.734 | 0.461 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)CCO)ncc1F | -10.042 | 8.468 | 0.462 |
COc1ccc(C(=O)Nc2ccnc(Nc3cc(C)nc(C)n3)c2)c(Cl)c1 | -8.5 | -0.182 | 0.494 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cccc(CO)n3)c2)c(Cl)c1 | -9.632 | 1.458 | 0.481 |
COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.984 | -7.857 | 0.465 |
COCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.336 | 14.805 | 0.449 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccccn3)c2)c(Cl)c1 | -8.179 | 16.675 | 0.467 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(F)cccc1F | -8.481 | 3.604 | 0.458 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1cc(F)ccc1F | -8.117 | 4.211 | 0.441 |