Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1c(Cl)cccc1C(=O)Nc1cc(Nc2ccncn2)ncc1F | -8.364 | 5.57 | 0.454 |
O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1ccc(Cl)cc1Cl | -8.277 | 5.222 | 0.463 |
N#Cc1ccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)nc1 | -8.351 | 1.174 | 0.47 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(Nc3cn[nH]c3)c2)c(Cl)c1 | -8.098 | 14.331 | 0.492 |
CCOC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2C)ccn1 | -8.162 | 9.63 | 0.461 |
Cc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -8.383 | 4.987 | 0.458 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)cc1 | -8.658 | 3.454 | 0.47 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ncc(C)cn2)c1 | -8.198 | 16.59 | 0.479 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.594 | 10.331 | 0.462 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2C)ccn1 | -8.804 | 12.534 | 0.5 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -9.508 | -9.342 | 0.476 |
O=C(Nc1ccnc(Nc2cccnn2)c1)c1c(F)cccc1F | -8.741 | -5.716 | 0.44 |
CC(C)c1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(N)n1 | -9.026 | -5.016 | 0.491 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)nc1 | -8.885 | 1.884 | 0.496 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(C)n3)c2)c1 | -8.29 | 11.179 | 0.479 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.776 | -1.597 | 0.453 |
COc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -9.495 | -7.228 | 0.469 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -8.362 | 5.475 | 0.472 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1cc(Cl)ccc1Cl | -8.607 | -2.331 | 0.456 |
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.826 | -4.765 | 0.466 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -8.635 | 9.705 | 0.477 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.475 | 5.881 | 0.474 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1cccc(Cl)c1F | -9.052 | 9.547 | 0.446 |
O=C(CCO)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -9.189 | 8.663 | 0.449 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F | -8.952 | 4.495 | 0.476 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(Cl)ccc3C)ccn2)c1 | -8.148 | 13.355 | 0.464 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1ccc(Cl)cc1F | -8.652 | 4.887 | 0.455 |
Nc1ccc(C(=O)Nc2ccnc(Nc3ccc(CO)cn3)c2)c(Cl)c1 | -9.405 | 5.89 | 0.478 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(Nc2ccncc2)c1 | -8.08 | 8.499 | 0.45 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c(C)c1 | -8.192 | 24.504 | 0.49 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)CC2CC2)ncc1F | -8.733 | 8.992 | 0.466 |
COc1ccc(C)c(C(=O)Nc2ccnc(NC(=O)Nc3ccccn3)c2)c1 | -8.513 | 8.732 | 0.493 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cccc(O)c2Cl)c(F)cn1 | -9.154 | -2.52 | 0.463 |
Nc1cccc(F)c1C(=O)Nc1ccnc(Nc2cnccn2)c1 | -8.042 | 17.716 | 0.448 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c1F | -8.614 | 4.749 | 0.448 |
Cc1cccc(N)c1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.131 | 8.935 | 0.469 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c(Cl)c1 | -8.263 | 2.55 | 0.493 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3N)ccn2)on1 | -8.108 | 7.205 | 0.46 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c(Cl)c1 | -8.85 | 10.163 | 0.484 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)COCc2ccccc2)c1 | -8.789 | 7.047 | 0.505 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(O)ccc2F)ccn1 | -9.143 | 0.442 | 0.453 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)nc(Cl)n3)c2)c1 | -8.416 | -2.899 | 0.487 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)nc1 | -8.042 | -0.071 | 0.475 |
Cn1ccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1 | -8.775 | 0.554 | 0.467 |
O=C(Nc1cc(Nc2ncccn2)ncc1F)c1c(Cl)cc(CF)cc1Cl | -8.577 | 20.259 | 0.477 |
Cc1ccc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc1 | -8.501 | 10.398 | 0.471 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1 | -8.962 | -10.627 | 0.457 |
Cc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c1 | -8.869 | 4.329 | 0.464 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cccc(Cl)c1F | -8.348 | 5.088 | 0.451 |
O=C(Nc1cc(Nc2cnn(C3CCOCC3)c2)ncc1F)c1cc(F)ccc1Cl | -9.042 | -15.998 | 0.507 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -8.966 | -6.035 | 0.469 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)Nc3cccnc3)ncc2F)c1 | -9.447 | -8.697 | 0.502 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c(Cl)c1 | -8.413 | 11.902 | 0.498 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.376 | 7.39 | 0.456 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1 | -8.586 | 8.48 | 0.469 |
Cc1cccc(N)c1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F | -8.827 | 24.475 | 0.47 |
Cc1cnc(Nc2cc(NC(=O)c3cc(Cl)ccc3C)ccn2)nc1 | -8.211 | 15.822 | 0.468 |
Cc1cncc(Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)c(F)cn2)n1 | -8.521 | 14.328 | 0.488 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1cccc(Cl)c1 | -8.517 | 7.646 | 0.445 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cccc(C(F)(F)F)n3)c2)cc1 | -8.085 | 9.75 | 0.469 |
COc1cc(C)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.379 | 18.988 | 0.467 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)cc1 | -8.033 | 18.184 | 0.462 |
CCc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc(NC)n1 | -9.404 | -9.157 | 0.503 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2(C)CC2)c1 | -8.23 | 14.868 | 0.462 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1c(Cl)cc(CF)cc1Cl | -8.729 | 13.893 | 0.489 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)cc1 | -8.027 | 14.212 | 0.479 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2)c(F)cn1 | -8.081 | 10.96 | 0.482 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc(C)n1 | -8.644 | 0.413 | 0.479 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -8.273 | 12.906 | 0.452 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cccc(F)c2)ccn1 | -8.261 | 4.853 | 0.468 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2F)c(F)cn1 | -8.66 | -4.016 | 0.479 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(Cl)cc(CF)cc1Cl | -8.522 | 5.431 | 0.47 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)ncn1 | -8.26 | 9.214 | 0.467 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.39 | 7.083 | 0.438 |
Cn1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)ccn2)n1 | -8.035 | 16.664 | 0.464 |
CN(C)C(=O)c1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1 | -8.821 | -7.953 | 0.504 |
CN(C)c1nccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.276 | -4.068 | 0.486 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -9.746 | -5.884 | 0.494 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(Cl)c1 | -9.379 | 1.71 | 0.474 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.756 | 7.654 | 0.478 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3cccc(F)c3F)ccn2)n1 | -9.725 | -0.46 | 0.474 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -8.812 | 5.903 | 0.476 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)Nc3cccnc3)c2)c1 | -8.813 | -0.179 | 0.491 |
Cc1cncc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.17 | 3.228 | 0.462 |
O=C(Nc1ccnc(Nc2ccccc2)c1)c1ccccc1 | -8.288 | 8.801 | 0.438 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2c(F)cccc2Br)ccn1 | -9.092 | -6.88 | 0.478 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cccc(CO)n2)c1 | -8.914 | 9.832 | 0.477 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1 | -9.62 | -6.544 | 0.482 |
COc1cccc(F)c1C(=O)Nc1ccnc(Nc2cnc(C)cn2)c1 | -8.104 | 13.949 | 0.474 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2C)c(F)cn1 | -8.913 | 8.119 | 0.507 |
O=C(Nc1cc(Nc2cc(CO)ccn2)ncc1F)c1ccc(Cl)cc1 | -8.8 | 12.189 | 0.47 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cc(F)ccc1Cl | -8.838 | 2.349 | 0.462 |
COc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c1 | -8.354 | 3.22 | 0.465 |
N#Cc1ccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)nc1 | -8.377 | 3.914 | 0.489 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)ccn1 | -8.274 | 1.851 | 0.454 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c1C | -9.133 | 3.558 | 0.467 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2(C)C)c1 | -8.134 | 17.868 | 0.472 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cncc(CO)n2)c1 | -8.945 | 3.068 | 0.479 |
Cc1c(O)cccc1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -9.577 | 8.706 | 0.46 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c(Cl)c1 | -9.213 | 4.625 | 0.5 |