Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)ncn1 | -8.599 | 2.001 | 0.464 |
COC(=O)c1cccc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n1 | -8.232 | -0.91 | 0.494 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)cc1 | -8.907 | 11.193 | 0.442 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(N)c3F)ccn2)cn1 | -8.21 | 13.864 | 0.46 |
Cc1cnc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)o1 | -8.159 | -7.104 | 0.45 |
Nc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.494 | -2.515 | 0.452 |
CC(C)C(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1 | -8.159 | 7.582 | 0.452 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Br)c(F)cn1 | -9.631 | -2.093 | 0.462 |
CC(=O)Nc1cc(NC(=O)c2ccc(N)cc2F)ccn1 | -9.027 | 6.035 | 0.432 |
CNc1nc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)cc(C(C)C)n1 | -8.687 | -3.058 | 0.507 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)=O)cc2Cl)ccn1 | -8.232 | 17.147 | 0.489 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c(C)c1 | -8.2 | 22.974 | 0.451 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cccc(F)c2F)c(F)cn1 | -9.168 | 3.805 | 0.472 |
O=C(Nc1cc(Nc2ncccc2F)ncc1F)c1ccccc1Cl | -8.308 | 3.71 | 0.451 |
COCCCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -8.58 | -8.387 | 0.484 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC(C)C)c2)c(Cl)c1 | -8.988 | 14.449 | 0.513 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c(Cl)c1 | -9.352 | 1.342 | 0.484 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc(N(C)CCO)n1 | -10.19 | 0.423 | 0.522 |
COc1nccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)n1 | -8.444 | -6.732 | 0.471 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)Nc3cccnc3)c2)c1C | -8.508 | 2.698 | 0.5 |
Cc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c1 | -8.203 | 6.352 | 0.458 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -9.279 | 8.464 | 0.472 |
CCc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc(NC)n1 | -8.556 | 3.256 | 0.496 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c1N | -8.791 | 9.569 | 0.472 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1ccc(Cl)cc1Cl | -8.339 | 9.211 | 0.482 |
COC(=O)Nc1cc(NC(=O)c2cccc(OC)c2F)ccn1 | -8.026 | 4.141 | 0.45 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c(F)c1 | -8.716 | -1.415 | 0.449 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1 | -8.53 | 10.095 | 0.494 |
Cc1cncc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n1 | -8.283 | 9.324 | 0.472 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.512 | 9.732 | 0.472 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cc(C4CC4)nc(N)n3)c2)c(Cl)c1 | -8.943 | 9.227 | 0.495 |
O=C(CSC(F)F)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1 | -8.578 | 1.42 | 0.465 |
CCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2C)c(F)cn1 | -8.784 | 9.915 | 0.453 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)CCO)c2)c1C | -9.259 | 14.165 | 0.459 |
O=C(Nc1ccnc(NCC2CC2)c1)c1cccc(O)c1F | -8.408 | 12.989 | 0.434 |
CCc1cc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc(NC2CC2)n1 | -9.124 | -12.008 | 0.513 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1c(F)cccc1Br | -9.114 | -2.84 | 0.468 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1cc(Cl)ccc1F | -8.162 | 3.812 | 0.472 |
O=C(Nc1ccnc(Nc2ccc(N3CCOCC3)cn2)c1)c1cc(O)ccc1Cl | -9.642 | -5.669 | 0.517 |
Cc1cccc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n1 | -8.546 | 11.19 | 0.468 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.657 | 13.139 | 0.465 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1c(F)cccc1Br | -8.839 | -3.931 | 0.454 |
Cc1cc(Nc2cc(NC(=O)c3c(N)cccc3F)ccn2)nc(Cl)n1 | -8.125 | 4.905 | 0.468 |
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.234 | 9.685 | 0.455 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.227 | 11.682 | 0.451 |
COC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.108 | 7.36 | 0.466 |
Nc1ccccc1C(=O)Nc1cc(Nc2ccncc2)ncc1F | -8.676 | 9.474 | 0.451 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.295 | 24.132 | 0.461 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1 | -9.318 | 2.891 | 0.503 |
CCn1cc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)cn1 | -8.484 | 1.568 | 0.469 |
O=C(Nc1cc(Nc2cccc(=O)[nH]2)ncc1F)c1cc(Cl)ccc1Cl | -8.46 | -8.53 | 0.474 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1ccccc1Cl | -8.765 | -9.851 | 0.453 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1 | -8.227 | 4.772 | 0.477 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)cn1 | -8.338 | 11.047 | 0.463 |
Cc1nccc(Nc2cc(NC(=O)c3ccccc3N)ccn2)n1 | -8.345 | 13.002 | 0.455 |
Nc1cccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.586 | 5.698 | 0.461 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1c(F)cc(F)cc1F | -8.611 | 8.757 | 0.448 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1cc(Cl)ccc1F | -9.189 | -1.998 | 0.448 |
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1)NC1CC1 | -8.882 | 5.128 | 0.473 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cccc(O)c2F)ccn1 | -8.764 | 6.949 | 0.453 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.536 | 8.263 | 0.477 |
COc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F | -9.154 | 2.571 | 0.485 |
COc1cc(F)ccc1C(=O)Nc1ccnc(Nc2ccccn2)c1 | -8.038 | 17.106 | 0.465 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(Cl)cc(CO)cc1Cl | -8.689 | 7.189 | 0.478 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CC3)ncc2F)c(Cl)c1 | -8.919 | 8.198 | 0.496 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)n1 | -9.194 | -7.268 | 0.486 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1ccc(F)cc1F | -9.137 | 3.903 | 0.439 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)n1 | -8.179 | -2.315 | 0.477 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccccc2N)ccn1 | -8.031 | 21.783 | 0.457 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3)c(F)cn2)nc(C2CC2)n1 | -8.316 | 5.239 | 0.494 |
Cc1cccc(N)c1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -9.188 | 20.439 | 0.47 |
Nc1ccc(C(=O)Nc2ccnc(Nc3ccnc(N4CCOCC4)n3)c2)c(Cl)c1 | -8.857 | -2.992 | 0.522 |
CN(C)c1ccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc1 | -8.851 | -0.929 | 0.487 |
Cc1ccnc(Nc2cc(NC(=O)c3ccc(C)cc3C)ccn2)c1 | -8.085 | 21.898 | 0.472 |
COC(=O)c1cccc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)n1 | -8.286 | 2.536 | 0.493 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C(C)C)ncc1F | -8.544 | 13.04 | 0.466 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.157 | -6.535 | 0.483 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cncc(CO)n3)c2)c(Cl)c1 | -8.628 | 2.968 | 0.506 |
O=C(CF)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)ccn1 | -8.471 | -4.493 | 0.442 |
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1 | -8.814 | 10.845 | 0.474 |
Nc1ccc(F)c(C(=O)Nc2ccnc(Nc3ccccn3)c2)c1 | -8.249 | 8.912 | 0.448 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.031 | 13.668 | 0.475 |
O=C(Nc1ccnc(Nc2ncco2)c1)c1cc(F)ccc1Cl | -8.051 | 0.304 | 0.438 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -9.185 | -2.518 | 0.454 |
O=C(CO)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1 | -8.358 | 4.324 | 0.441 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(C)c1 | -8.356 | 17.556 | 0.47 |
COC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -8.613 | -2.015 | 0.438 |
Cc1cccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.439 | 0.892 | 0.466 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1cccc(O)c1 | -8.343 | 1.575 | 0.443 |
Cc1cccc(C(=O)Nc2ccnc(Nc3ncccn3)c2)c1F | -8.287 | 13.317 | 0.455 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1 | -8.343 | 7.432 | 0.491 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c(Cl)c1 | -9.83 | -11.167 | 0.467 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)Nc3ccccn3)c2)c(C)c1 | -8.627 | 12.491 | 0.491 |
CN(C)c1cnc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)c(F)cn2)cn1 | -8.486 | 8.727 | 0.503 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.452 | 15.547 | 0.505 |
Cc1nc(Nc2cc(NC(=O)c3cc(Cl)ccc3C)ccn2)cc(=O)[nH]1 | -8.057 | 10.057 | 0.484 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)OC(C)C)c1 | -8.488 | 3.494 | 0.466 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c(C)c1 | -8.261 | 11.081 | 0.478 |
CC(=O)Nc1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)nc1C | -8.921 | 5.526 | 0.51 |
Cc1ccc(C)c(C(=O)Nc2ccnc(Nc3ncccn3)c2)c1 | -8.072 | 20.711 | 0.459 |