Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1ccc(C(=O)Nc2ccnc(Nc3ncccc3F)c2)c(Cl)c1 | -8.639 | 15.995 | 0.458 |
COc1nccc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n1 | -8.16 | 1.011 | 0.472 |
COc1cc(F)ccc1C(=O)Nc1ccnc(Nc2ccncc2)c1 | -8.233 | 10.372 | 0.468 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1cccc(F)c1 | -8.898 | -2.477 | 0.446 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)c(F)cn2)nc1 | -9.188 | -3.724 | 0.477 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c(Cl)c1 | -8.978 | 4.71 | 0.457 |
O=C(Nc1ccnc(Nc2cccc(CO)n2)c1)c1c(Cl)cc(CF)cc1Cl | -8.608 | 6.604 | 0.498 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1c(Cl)cccc1Br | -8.755 | 0.833 | 0.471 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)c1 | -8.995 | 1.252 | 0.472 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F | -8.758 | 6.689 | 0.484 |
O=C(CF)Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1 | -8.099 | -1.284 | 0.433 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)CF)ncc1F | -8.85 | 2.767 | 0.458 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)ncn1 | -8.788 | -6.461 | 0.459 |
COc1ccnc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)c1 | -8.622 | 6.707 | 0.476 |
CSCC(=O)Nc1cc(NC(=O)c2cccc(N)c2)ccn1 | -8.266 | 13.276 | 0.445 |
Cc1cc(C)cc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)c1 | -8.397 | 8.637 | 0.484 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.117 | 5.118 | 0.486 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1ccc(O)cc1Cl | -9.398 | -9.896 | 0.457 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)c(F)cn1 | -9.063 | 2.314 | 0.48 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cc(C4CC4)[nH]n3)c2)c(Cl)c1 | -8.758 | -7.224 | 0.478 |
Nc1ccccc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.102 | 12.258 | 0.458 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1cccc(F)c1Cl | -8.172 | -0.736 | 0.439 |
Nc1ccc(C(=O)Nc2ccnc(Nc3ccccc3)c2)cc1 | -8.364 | 12.95 | 0.45 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)nc1 | -8.061 | 19.309 | 0.475 |
O=C(Nc1cc(Nc2cnccn2)ncc1F)c1cc(F)ccc1Cl | -8.723 | -3.097 | 0.452 |
O=C(Nc1cc(Nc2cccc(CO)n2)ncc1F)c1cc(F)ccc1Cl | -9.537 | -6.946 | 0.477 |
CC(C)OC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.657 | 9.813 | 0.488 |
COc1nccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1 | -8.246 | 2.415 | 0.479 |
Nc1cccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1 | -8.705 | 3.282 | 0.464 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Br)c(F)cn1 | -8.171 | 6.482 | 0.473 |
O=C(Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1)Oc1ccccc1 | -8.617 | -0.571 | 0.476 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(F)cc3F)c(F)cn2)C1 | -8.955 | 5.262 | 0.455 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)c(F)cn2)n1 | -8.746 | 5.705 | 0.466 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cccc(O)c3F)ccn2)C1 | -8.715 | 4.006 | 0.456 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)nc(C2CC2)n1 | -8.379 | -2.285 | 0.488 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CCOC2)c1 | -8.026 | 16.714 | 0.469 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(C)cccc2C)ccn1 | -8.027 | 12.464 | 0.49 |
O=C(Nc1ccnc(Nc2cn[nH]c2)c1)c1ccc(O)cc1Cl | -9.064 | -2.076 | 0.444 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(N)c2F)ccn1 | -8.73 | 10.239 | 0.451 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)nc(Cl)n1 | -8.293 | 4.713 | 0.502 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(N)c2F)c(F)cn1 | -9.126 | 13.782 | 0.464 |
COCC(=O)Nc1cc(NC(=O)c2c(C)cccc2Cl)ccn1 | -8.373 | 7.711 | 0.454 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cc(C)nc(N4CCC4)n3)c2)c(Cl)c1 | -8.663 | -0.359 | 0.512 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1cccc(F)c1 | -8.411 | 10.563 | 0.467 |
COc1cncc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)n1 | -8.061 | 3.671 | 0.478 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c(C)c1 | -8.27 | 13.365 | 0.476 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(N)c2F)ccn1 | -8.564 | 6.605 | 0.464 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1 | -9.071 | 9.977 | 0.459 |
CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1 | -8.845 | 6.044 | 0.44 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -8.779 | 7.904 | 0.474 |
COc1nccc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)n1 | -8.83 | -8.579 | 0.479 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC(C)C)c2)c1 | -8.512 | 12.946 | 0.474 |
Cc1cccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)n1 | -9.074 | -2.785 | 0.47 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1c(F)cc(F)cc1F | -8.694 | 5.457 | 0.464 |
COc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F | -9.634 | -5.73 | 0.474 |
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1)NC1CCC1 | -9.395 | -1.8 | 0.471 |
CCn1cc(Nc2cc(NC(=O)c3cc(OC)ccc3Cl)ccn2)cn1 | -8.855 | -1.698 | 0.479 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)ccn2)n1 | -8.766 | -2.744 | 0.502 |
Cc1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)n1 | -8.935 | 4.034 | 0.474 |
O=C(Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1)NC1CCC1 | -9.075 | -7.838 | 0.463 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C(C)C)ncc2F)c(Cl)c1 | -8.296 | 21.424 | 0.487 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cccc(F)c1Cl | -8.663 | -0.026 | 0.463 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2)ccn1 | -8.13 | 7.943 | 0.442 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1 | -8.829 | -4.315 | 0.473 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1cccc(O)c1F | -8.644 | 8.355 | 0.457 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.026 | 14.129 | 0.453 |
Cc1cncc(Nc2cc(NC(=O)c3c(N)cccc3F)ccn2)n1 | -8.142 | 14.184 | 0.462 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)c(F)cn1 | -9.19 | -0.676 | 0.461 |
CCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2OC)ccn1 | -8.088 | 2.274 | 0.459 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c(F)c1 | -9.208 | 2.698 | 0.455 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C(F)F)ncc1F | -8.473 | 8.753 | 0.462 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)C1 | -8.631 | -4.592 | 0.46 |
O=C(Nc1cc(Nc2cccc(=O)[nH]2)ncc1F)c1ccc(Cl)cc1Cl | -8.613 | -1.969 | 0.474 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)ccn3)c2)c(Cl)c1 | -8.259 | 7.46 | 0.492 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F | -8.228 | 9.011 | 0.488 |
O=C(Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1)NC1CCC1 | -8.589 | 3.347 | 0.46 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)CC#N)c1 | -8.651 | -1.694 | 0.452 |
Cc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.96 | 0.538 | 0.447 |
O=C(COCc1ccccc1)Nc1cc(NC(=O)c2cccc(F)c2)ccn1 | -8.292 | 0.527 | 0.492 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccn(C)n2)c1 | -8.055 | 7.449 | 0.468 |
CCNc1nc(CC)cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.826 | -6.484 | 0.502 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(Cl)c1 | -9.086 | 3.036 | 0.465 |
COC(=O)c1ccnc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)c1 | -8.304 | 11.392 | 0.495 |
COCC(=O)Nc1cc(NC(=O)c2cccc(N)c2Cl)ccn1 | -8.457 | 5.669 | 0.45 |
CN(C)c1cnc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)cn1 | -8.487 | 1.281 | 0.497 |
Nc1ccc(Cl)c(C(=O)Nc2cc(Nc3cc(CO)ccn3)ncc2F)c1 | -9.722 | -1.935 | 0.481 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(Cl)c2)ccn1 | -8.385 | 2.566 | 0.452 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)ccn1 | -8.935 | -1.012 | 0.46 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1ccc(Cl)cc1Cl | -8.362 | 11.272 | 0.472 |
COc1ccccc1C(=O)Nc1ccnc(Nc2nc(C)cc(C)n2)c1 | -8.306 | 16.537 | 0.485 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccccc1 | -8.177 | 7.741 | 0.439 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)OC(C)C)ncc1F | -8.207 | 6.375 | 0.472 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2ccnc(C)n2)c1 | -8.092 | 16.603 | 0.482 |
Cc1coc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.07 | -1.039 | 0.461 |
CCNC(=O)Nc1cc(NC(=O)c2c(N)cccc2F)ccn1 | -8.632 | 7.47 | 0.445 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1c(F)cccc1Cl | -9.466 | -14.934 | 0.5 |
O=C(Nc1ccnc(Nc2cc(C(F)(F)F)[nH]n2)c1)c1ccccc1 | -8.011 | -3.054 | 0.449 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1 | -8.063 | 13.704 | 0.471 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.648 | 12.816 | 0.466 |
Cc1ccnc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)c1 | -9.075 | -5.277 | 0.462 |