Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1cc(F)ccc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.178 | 17.93 | 0.453 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.297 | 15.336 | 0.468 |
COCC(=O)Nc1cc(NC(=O)c2cccc(C)c2C)ccn1 | -8.136 | 15 | 0.463 |
CCOC(=O)c1ccc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)cc1 | -8.995 | -6.556 | 0.509 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -8.517 | 11.872 | 0.459 |
COc1ccc(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)cc1 | -8.124 | 14.163 | 0.49 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1ccccc1Cl | -8.01 | 10.963 | 0.433 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.691 | 4.064 | 0.459 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccnc2)ccn1 | -8.006 | 3.298 | 0.463 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccn1 | -8.581 | -3.102 | 0.472 |
Cc1ccnc(Nc2cc(NC(=O)c3c(N)cccc3F)ccn2)c1 | -8.763 | 13.057 | 0.456 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(F)cccc3F)c(F)cn2)C1 | -9.292 | -0.398 | 0.456 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c(Cl)c1 | -8.584 | 2.664 | 0.471 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)ccn1 | -8.284 | 6.345 | 0.466 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.13 | 12.575 | 0.454 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)ccn1 | -8.687 | 8.519 | 0.496 |
COC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2OC)c(F)cn1 | -8.045 | -1.621 | 0.456 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccnc(CO)n3)c2)c(Cl)c1 | -8.78 | 5.806 | 0.495 |
Cc1nccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)n1 | -8.659 | -1.694 | 0.466 |
O=C(Nc1cc(NC(=O)c2ccccc2)ccn1)NC1CC(O)C1 | -8.633 | 8.522 | 0.465 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1cc(F)ccc1Cl | -9.002 | -3.569 | 0.467 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CF)c1 | -8.28 | 4.765 | 0.445 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)c1 | -8.459 | 6.972 | 0.478 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2F)ccn1 | -8.567 | 11.063 | 0.493 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1cc(Cl)ccc1F | -8.52 | -0.542 | 0.45 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -8.938 | 10.186 | 0.454 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.396 | 9.216 | 0.467 |
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3)ccn2)nc(C2CC2)n1 | -8.326 | -0.28 | 0.483 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cccc(O)c1Cl | -9.623 | -2.575 | 0.467 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)ccn2)n1 | -8.252 | 8.421 | 0.486 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NCC2CC2)c1 | -8.026 | 24.638 | 0.461 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1cccc(Cl)c1 | -8.486 | -3.517 | 0.499 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1 | -8.523 | 9.469 | 0.467 |
COc1ccnc(Nc2cc(NC(=O)c3c(Cl)cccc3OC)c(F)cn2)c1 | -8.488 | 7.799 | 0.489 |
COc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3(C)CC3)ncc2F)c1 | -8.192 | 14.67 | 0.467 |
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3)ccn2)nc(N2CCC2)n1 | -8.342 | -1.598 | 0.493 |
O=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c(Cl)c1 | -8.357 | 9.565 | 0.487 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1 | -8.335 | 10.365 | 0.477 |
O=C(Nc1ccnc(Nc2ccccc2)c1)c1ccc(O)cc1 | -8.808 | 10.491 | 0.448 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.758 | 14.782 | 0.463 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.87 | 7.748 | 0.49 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.709 | -2.569 | 0.439 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cc(F)ccc1F | -8.638 | 0.741 | 0.457 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1 | -9.637 | -7.505 | 0.463 |
Cc1cnc(Nc2cc(NC(=O)c3cc(F)ccc3F)ccn2)cn1 | -8.09 | 11.125 | 0.452 |
Cc1nc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)ccc1C#N | -8.099 | 3.825 | 0.474 |
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2cccc(N(C)C)n2)c1 | -8.242 | 10.373 | 0.493 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NCC2CC2)ncc1F | -8.092 | 15.492 | 0.447 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1ccc(F)cc1Cl | -9.76 | -4.146 | 0.463 |
CCc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)nc(N)n1 | -8.449 | 8.075 | 0.491 |
CC(C)C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1 | -8.636 | -0.216 | 0.449 |
Nc1ccc(Cl)c(C(=O)Nc2cc(Nc3cnccn3)ncc2F)c1 | -8.945 | -2.856 | 0.46 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C(F)F)ncc2F)c1Cl | -9.453 | 2.434 | 0.444 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(F)c1 | -9.292 | -2.301 | 0.461 |
COCC(=O)Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1 | -8.002 | 1.746 | 0.455 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | -8.841 | 0.102 | 0.474 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)ccn1 | -9.047 | -5.494 | 0.49 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)Nc3cccnc3)c2)c1F | -8.646 | 5.527 | 0.481 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)Oc2ccccc2)c1 | -8.248 | 9.063 | 0.476 |
Cc1cnc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)o1 | -8.624 | 2.291 | 0.455 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1ccncc1 | -8.366 | 7.769 | 0.437 |
CC(C)OC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -8.11 | 3.023 | 0.458 |
C=Cc1cc(Cl)c(C(=O)Nc2cc(Nc3cnc(C)cn3)ncc2F)c(Cl)c1 | -8.557 | 15.401 | 0.494 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(C)=O)cc2Cl)c(F)cn1 | -8.763 | -0.083 | 0.502 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3C)ccn2)ncn1 | -8.008 | 5.917 | 0.464 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC#N)c2)c(Cl)c1 | -8.76 | 5.989 | 0.468 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cnccn2)c1 | -8.285 | 9.047 | 0.458 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.655 | 14.143 | 0.469 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1cccc(O)c1F | -9.732 | 2.585 | 0.444 |
CSCC(=O)Nc1cc(NC(=O)c2ccccc2N)ccn1 | -8.039 | 17.057 | 0.446 |
N#CCC(=O)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1 | -9.101 | 1.719 | 0.435 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1 | -8.197 | 14.58 | 0.473 |
COc1cccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.332 | 4.368 | 0.47 |
Cc1ccc(O)cc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.93 | 2.786 | 0.485 |
Cc1cc(Nc2cc(NC(=O)c3ccncc3)ccn2)nc(CO)n1 | -8.026 | 6.939 | 0.477 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.13 | 6.827 | 0.47 |
CC(C)c1cc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc(N)n1 | -9.739 | -9.883 | 0.491 |
O=C(CSC(F)F)Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1 | -8.706 | 4.565 | 0.464 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c(Cl)c1 | -9.147 | -2.452 | 0.472 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Br)c(F)cn1 | -9.274 | -0.456 | 0.502 |
Cc1nccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.445 | -2.407 | 0.461 |
COCC(=O)Nc1cc(NC(=O)c2ccccc2N)ccn1 | -8.045 | 20.78 | 0.444 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.863 | 4.654 | 0.468 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.462 | 11.594 | 0.479 |
CCn1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)cn1 | -8.718 | -1.896 | 0.471 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.328 | 9.228 | 0.464 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1cc(Cl)ccc1Cl | -8.656 | -7.602 | 0.456 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c1Cl | -8.473 | 8.244 | 0.445 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -9.487 | 0.305 | 0.504 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)OC(C)C)ncc2F)c(Cl)c1 | -8.603 | 6.3 | 0.5 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1c(F)cc(F)cc1F | -8.615 | 6.526 | 0.475 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1ccccc1C(F)(F)F | -9.157 | -0.245 | 0.476 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c(Cl)c1 | -8.822 | 8.37 | 0.461 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccc(Cl)cc1F | -9.083 | 0.861 | 0.473 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -9.041 | 4.41 | 0.474 |
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -9.353 | 10.91 | 0.472 |
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.671 | 13.291 | 0.472 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccccc2C(F)(F)F)c(F)cn1 | -8.97 | -6.733 | 0.501 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1cccc(O)c1Cl | -9.138 | -4.012 | 0.481 |
CSCC(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1 | -8.565 | 5.79 | 0.455 |