Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1cccc(C(=O)Nc2ccnc(Nc3ccc(CO)cn3)c2)c1Cl | -8.801 | 10.479 | 0.478 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.442 | 17.937 | 0.483 |
O=C(Nc1cc(Nc2cc(CO)ccn2)ncc1F)c1cc(O)ccc1Cl | -10.226 | -8.907 | 0.471 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(N)cc3C)ccn2)c1 | -8.799 | 11.986 | 0.474 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1c(Cl)cccc1Cl | -9.106 | -0.076 | 0.454 |
CCc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)nc(N)n1 | -9.427 | -5.769 | 0.487 |
O=C(Nc1ccnc(Nc2ccnc(CO)n2)c1)c1c(Cl)cccc1Br | -8.721 | -5.302 | 0.48 |
O=C(Nc1ccnc(Nc2cc(N3CCOCC3)ncn2)c1)c1ccccc1Cl | -8.623 | -10.39 | 0.507 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -9.439 | 6.027 | 0.505 |
Cc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c1 | -8.645 | 9.847 | 0.467 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c1 | -8.996 | 11.761 | 0.449 |
CSCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1 | -8.265 | 0.27 | 0.455 |
Cc1ccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)c(F)cn2)nc1 | -9.381 | 8.887 | 0.495 |
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c1 | -9.269 | -3.961 | 0.452 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1c(F)ccc(F)c1Cl | -8.814 | -1.799 | 0.478 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccccc2)c(F)cn1 | -8.809 | 16.168 | 0.49 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cc(OC)ccc2F)c(F)cn1 | -8.607 | 3.424 | 0.499 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1c(Cl)cccc1Cl | -8.59 | -2.004 | 0.476 |
CSCC(=O)Nc1cc(NC(=O)c2c(C)cccc2Cl)ccn1 | -8.436 | 8.735 | 0.454 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2)c(F)cn1 | -8.694 | 4.289 | 0.457 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2C)c(F)cn1 | -9.211 | 5.796 | 0.503 |
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1 | -8.295 | 5.335 | 0.461 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.718 | -0.621 | 0.461 |
CC(C)CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1 | -9.045 | 5.586 | 0.474 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c(Cl)c1 | -8.338 | 16.251 | 0.475 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)n1 | -9.313 | -7.24 | 0.483 |
O=C(Nc1cc(NC(=O)c2cccc(F)c2)ccn1)NC1CC(O)C1 | -8.638 | -0.752 | 0.462 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(N)ccc3C)ccn2)c1 | -8.584 | 14.825 | 0.468 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1 | -8.606 | 11.29 | 0.496 |
Cc1cccc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)c1 | -8.866 | -6.526 | 0.459 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1c(F)cc(F)cc1F | -9.175 | 6.735 | 0.451 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c1N | -8.64 | 16.395 | 0.494 |
O=C(Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1)NC1CC(O)C1 | -9.303 | 6.595 | 0.485 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1cc(O)ccc1Cl | -9.569 | -11.058 | 0.455 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.459 | 6.161 | 0.462 |
CCNC(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.457 | 2.69 | 0.44 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c(Cl)c1 | -9.335 | 6.234 | 0.464 |
Cc1cccc(Cl)c1C(=O)Nc1cc(Nc2ccncc2)ncc1F | -8.991 | -2.975 | 0.461 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(O)ccc2F)c(F)cn1 | -8.963 | 0.707 | 0.469 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.946 | 7.679 | 0.486 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)Oc3ccccc3)ncc2F)c1 | -8.887 | -6.261 | 0.491 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.452 | 7.422 | 0.466 |
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1ccc(F)cc1F | -8.158 | 10.347 | 0.456 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1ccc(O)cc1Cl | -8.978 | -11.343 | 0.511 |
Cc1cnc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)cn1 | -8.027 | 20.699 | 0.467 |
Cc1ccc(C(=O)Nc2ccnc(Nc3ccc(N(C)C)cn3)c2)c(Cl)c1 | -8.769 | 9.591 | 0.496 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.116 | 10.848 | 0.473 |
O=C(Nc1cc(Nc2cnccn2)ncc1F)c1cccc(Cl)c1F | -8.836 | 8.999 | 0.451 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)ncn1 | -8.579 | 4.25 | 0.474 |
COC(=O)c1cncc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.243 | 3.185 | 0.492 |
Nc1nc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)cc(C2CC2)n1 | -8.787 | -1.519 | 0.486 |
Cc1ccccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.753 | 3.509 | 0.463 |
Nc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -8.751 | 18.388 | 0.452 |
Cc1cccc(C(=O)Nc2ccnc(Nc3ccccc3)c2)c1N | -8.078 | 20.425 | 0.464 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.663 | 11.864 | 0.471 |
Cc1ccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)nc1 | -8.818 | 3.819 | 0.469 |
COc1ccc(Cl)c(C(=O)Nc2cc(Nc3cc(CO)ccn3)ncc2F)c1 | -9.516 | -8.373 | 0.48 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.585 | 5.734 | 0.457 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1ccccc1F | -8.893 | -1.886 | 0.446 |
Cc1ccc(Nc2cc(NC(=O)c3cccc(N)c3C)ccn2)nc1 | -8.089 | 17.69 | 0.47 |
CN(C)c1ccc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)nc1 | -8.131 | 17.481 | 0.493 |
CCn1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)ccn2)cn1 | -8.618 | 14.627 | 0.473 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3(C)C)ncc2F)cc1 | -8.463 | 12.769 | 0.481 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)cc1 | -8.268 | 26.328 | 0.482 |
CC(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1 | -9.228 | 4.606 | 0.441 |
O=C(Nc1ccnc(Nc2ccnc(CO)n2)c1)c1ccc(Cl)cc1Cl | -9.041 | 5.39 | 0.483 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3C)ccn2)ncn1 | -8.486 | 9.804 | 0.467 |
COc1cc(Cl)c(C(=O)Nc2cc(Nc3ncccc3F)ncc2F)c(Cl)c1 | -8.42 | 15.744 | 0.488 |
CCC(=O)Nc1cc(NC(=O)c2cccc(C)c2F)ccn1 | -8.14 | 8.362 | 0.443 |
Cc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1 | -8.999 | 3.723 | 0.459 |
CCn1cc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)cn1 | -9.1 | -0.452 | 0.467 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1 | -8.74 | -1.918 | 0.465 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(Cl)cccc1Br | -8.659 | 4.882 | 0.473 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -9.128 | 15.383 | 0.475 |
CCn1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)cn1 | -8.413 | -1.162 | 0.472 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(F)cccc1Cl | -9.334 | -2.982 | 0.466 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc(NCC(C)O)n1 | -10.63 | -2.218 | 0.528 |
COc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -9.29 | -7.095 | 0.455 |
COc1c(C)cccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -8.699 | 7.774 | 0.468 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(F)ccc(F)c1Cl | -9.39 | 2.613 | 0.466 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1c(Cl)cc(CO)cc1Cl | -8.56 | 3.436 | 0.481 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1c(Cl)cc(CO)cc1Cl | -9 | 11.452 | 0.495 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cccc(O)c2Cl)c(F)cn1 | -9.412 | -7.857 | 0.48 |
CCC(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1 | -8.4 | 2.618 | 0.445 |
Nc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.112 | 13.1 | 0.449 |
O=C(Nc1ccnc(Nc2cc(C3CC3)nc(NCCO)n2)c1)c1ccccc1 | -8.808 | -5.87 | 0.513 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(CO)n3)c2)c(Cl)c1 | -8.942 | 4.824 | 0.502 |
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -8.829 | 1.284 | 0.515 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c1F | -8.919 | 13.503 | 0.453 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)NC2CC(O)C2)c1 | -8.514 | 6.997 | 0.486 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(Cl)c1 | -9.638 | -0.213 | 0.468 |
Cc1cc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n(C)n1 | -8.665 | 3.456 | 0.473 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)C1 | -8.84 | 9.222 | 0.461 |
Cc1cccc(Cl)c1C(=O)Nc1cc(Nc2cccc(C(N)=O)n2)ncc1F | -9.254 | -5.998 | 0.486 |
Cn1ccc(Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)ccn2)n1 | -8.035 | 7.417 | 0.48 |
O=C(Nc1ccnc(Nc2ncco2)c1)c1cc(Cl)ccc1Cl | -7.998 | -0.325 | 0.446 |
COc1ccnc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)c1 | -8.361 | 5.016 | 0.474 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1cc(Cl)ccc1Cl | -8.814 | 5.259 | 0.48 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -8.597 | 7.824 | 0.468 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.138 | 2.918 | 0.476 |