Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1nccc(Nc2cc(NC(=O)c3cccc(Cl)c3C)c(F)cn2)n1 | -8.622 | 8.099 | 0.48 |
CCNC(=O)Nc1cc(NC(=O)c2cc(C)ccc2Cl)c(F)cn1 | -9.176 | -5.971 | 0.457 |
Nc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.186 | 20.575 | 0.446 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c1F | -8.736 | 2.85 | 0.45 |
Cc1nc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)cc(N(C)C)n1 | -8.908 | 2.444 | 0.504 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3C)ccn2)nc(CO)n1 | -8.648 | 2.035 | 0.49 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cnn(C4CCOCC4)c3)c2)c(Cl)c1 | -9.223 | -7.58 | 0.517 |
CSCC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)ccn1 | -8.139 | 12.302 | 0.452 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F | -8.725 | 11.781 | 0.471 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(CO)nc(C)n3)c2)c1 | -9.227 | -2.103 | 0.497 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C(C)C)c1 | -8.004 | 26.291 | 0.455 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1 | -9.374 | -1.386 | 0.465 |
COc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -8.952 | -11.864 | 0.459 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.588 | 9.178 | 0.46 |
Nc1cccc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)ccn2)n1 | -8.373 | 21.929 | 0.464 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1c(Cl)cc(CF)cc1Cl | -8.521 | 6.495 | 0.478 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)cc1 | -8.561 | 12.967 | 0.477 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)NC2CC2)c1 | -9.111 | 6.657 | 0.466 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)CO)ncc2F)c(Cl)c1 | -8.627 | 6.333 | 0.465 |
COC(=O)c1ccnc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)c1 | -8.395 | 2.848 | 0.487 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C)nc(CO)n2)c1 | -8.688 | -6.347 | 0.494 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cccc(Cl)c1 | -9.227 | 11.959 | 0.46 |
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)COCc3ccccc3)ncc2F)c1 | -9.465 | 1.711 | 0.512 |
O=C(CSC(F)F)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -8.754 | 4.376 | 0.463 |
Cc1coc(Nc2cc(NC(=O)c3ccc(Cl)cc3C)ccn2)n1 | -8.217 | 15.872 | 0.465 |
CN(C)c1cncc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.003 | -3.374 | 0.491 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc(N)n1 | -8.908 | -2.437 | 0.468 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)c1 | -8.097 | 8.288 | 0.462 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1 | -8.877 | -4.013 | 0.483 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.677 | -1.119 | 0.458 |
Nc1ccccc1C(=O)Nc1cc(NC(=O)NC2CCC2)ncc1F | -8.868 | 9.064 | 0.462 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1ccc(F)cc1F | -8.475 | 3.499 | 0.443 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CNC(C)=O)c1 | -8.635 | 20.057 | 0.517 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cc(O)ccc1Cl | -9.1 | 1.913 | 0.452 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.422 | 12.396 | 0.465 |
Cc1ccnc(Nc2cc(NC(=O)c3ccccc3N)ccn2)c1 | -7.999 | 20.323 | 0.454 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)n1 | -8.87 | -2.166 | 0.498 |
Nc1cccc(C(=O)Nc2cc(NC(=O)NC3CC3)ncc2F)c1 | -8.98 | 2.452 | 0.452 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1c(Cl)cc(CO)cc1Cl | -8.862 | 10.559 | 0.503 |
Cc1c(N)cccc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.922 | 8.631 | 0.469 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1c(Cl)cccc1Cl | -9.091 | -0.698 | 0.455 |
Cc1coc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1 | -8.458 | 8.915 | 0.455 |
O=C(Nc1ccnc(Nc2cn[nH]c2)c1)c1cccc(Cl)c1F | -8.386 | -3.248 | 0.443 |
Cc1cc(Nc2cc(NC(=O)c3cccc(O)c3)ccn2)nc(C2CC2)n1 | -8.479 | 4.216 | 0.488 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)no1 | -8.695 | -11.028 | 0.459 |
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n[nH]1 | -8.841 | -4.314 | 0.454 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)nc1 | -8.38 | 26.91 | 0.507 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1cc(F)ccc1Cl | -9.148 | 0.277 | 0.464 |
CN(C)c1cccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1 | -8.871 | 4.917 | 0.492 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -9.634 | 4.119 | 0.507 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)ccn1 | -8.736 | 5.253 | 0.468 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c(Cl)c1 | -8.669 | -3.68 | 0.483 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CCCCC2)c1 | -8.131 | 9.303 | 0.473 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2F)c(F)cn1 | -9.528 | 1.126 | 0.494 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1Cl | -8.534 | 9.811 | 0.45 |
CCc1cc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)nc(NC2CC2)n1 | -9.034 | -14.114 | 0.511 |
Cc1cc(C)cc(Nc2cc(NC(=O)c3cccnc3)ccn2)c1 | -8.091 | 5.638 | 0.468 |
Nc1ccccc1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1 | -8.691 | 12.176 | 0.486 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CO)c2)c(Cl)c1 | -9.089 | 1.641 | 0.45 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cccc(C)n2)c1 | -8.036 | 8.817 | 0.479 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ncccn3)c2)c(Cl)c1 | -8.32 | 14.607 | 0.471 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cccc(C(F)(F)F)n2)c1 | -8.308 | 8.802 | 0.474 |
O=C(Nc1ccnc(Nc2cccc(=O)[nH]2)c1)c1ccccc1Cl | -8.347 | 1.037 | 0.457 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1cc(O)ccc1Cl | -8.602 | -2.132 | 0.452 |
O=C(Nc1cc(Nc2cc(CO)ccn2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -9.281 | 7.641 | 0.49 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cc(CO)ccn3)c2)c(Cl)c1 | -9.103 | 7.142 | 0.483 |
COc1ccc(C(=O)Nc2ccnc(Nc3ccnc(OC)n3)c2)c(Cl)c1 | -8.484 | 1.617 | 0.491 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n(C)n1 | -8.456 | -6.7 | 0.472 |
COc1cc(C)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.701 | 17.166 | 0.47 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -8.822 | 0.994 | 0.474 |
CCn1cc(Nc2cc(NC(=O)c3ccccc3)ccn2)cn1 | -8.486 | 5.442 | 0.451 |
Nc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.86 | -0.363 | 0.459 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(F)c1 | -8.88 | 0.707 | 0.465 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1c(Cl)cccc1Br | -8.453 | 8.889 | 0.457 |
Cc1cnc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc1 | -8.967 | 2.943 | 0.466 |
Nc1nc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)cc(C2CC2)n1 | -9.603 | -15.646 | 0.485 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c(Cl)c1 | -8.721 | 0.948 | 0.49 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)c(F)cn2)c1 | -9.644 | -6.432 | 0.464 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c1C | -8.311 | 19.209 | 0.485 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(O)cc3)c(F)cn2)C1 | -9.218 | 8.526 | 0.457 |
COCCCNC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)ccn1 | -8.153 | 3.657 | 0.484 |
COc1cccc(C(=O)Nc2ccnc(Nc3cncc(C)n3)c2)c1F | -8.016 | 13.451 | 0.48 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(F)cc3F)ccn2)n1 | -8.155 | 7.525 | 0.461 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1cc(NC(=O)Nc2ccccn2)ncc1F | -8.912 | 10.035 | 0.508 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1c(Cl)cc(CO)cc1Cl | -9.322 | 7.549 | 0.481 |
Nc1cccc(Nc2cc(NC(=O)c3ccccc3)ccn2)n1 | -8.612 | 13.793 | 0.447 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1cccc(Cl)c1 | -8.145 | -2.337 | 0.454 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2c(F)cccc2F)c(F)cn1 | -9.394 | -2.806 | 0.473 |
COC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -8.998 | -3.744 | 0.436 |
COc1cccc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)n1 | -8.326 | 2.993 | 0.47 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c1C | -8.912 | 11.433 | 0.47 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1 | -9.246 | -0.92 | 0.467 |
Cc1ccc(C(=O)Nc2ccnc(Nc3nccc(C)n3)c2)c(Cl)c1 | -8.257 | 21.06 | 0.471 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c(Cl)c1 | -8.804 | 14.594 | 0.475 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1 | -8.672 | 4.191 | 0.459 |
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)Oc2ccccc2)ncc1F | -8.72 | -9.585 | 0.495 |
O=C(Nc1ccnc(Nc2ccccn2)c1)c1cc(O)ccc1Cl | -8.842 | 5.409 | 0.456 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.435 | -6.41 | 0.463 |
Nc1cccc(C(=O)Nc2cc(Nc3ccncn3)ncc2F)c1Cl | -9.178 | -5.09 | 0.457 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)NC(C)C)c2)c1F | -8.411 | 3.843 | 0.476 |