Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1nc(CO)cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)n1 | -9.099 | -3.488 | 0.484 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CCO)c2)c(Cl)c1 | -9.266 | 8.573 | 0.485 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(Cl)c1 | -8.708 | 8.685 | 0.479 |
O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1cc(O)ccc1Cl | -9.025 | 5.214 | 0.469 |
O=C(CCO)Nc1cc(NC(=O)c2cccc(Cl)c2)ccn1 | -8.888 | 8.167 | 0.443 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cc(F)ccc1Cl | -9.558 | -2.653 | 0.467 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccccn2)c(F)cn1 | -8.119 | 16.069 | 0.495 |
O=C(Nc1ccnc(Nc2cccnn2)c1)c1cccc(O)c1Cl | -8.391 | -3.319 | 0.455 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CCCCC2)c1 | -8.275 | 14.217 | 0.484 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)Oc3ccccc3)c2)cc1 | -8.41 | 5.653 | 0.472 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1c(Cl)cc(CO)cc1Cl | -9.825 | 9.983 | 0.495 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -9.002 | 8.349 | 0.461 |
Cc1cccc(F)c1C(=O)Nc1ccnc(Nc2ccc(C(N)=O)cn2)c1 | -8.74 | 3.159 | 0.482 |
Cc1ccnc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1 | -8.308 | 7.085 | 0.468 |
CCOC(=O)Nc1cc(NC(=O)c2ccccc2F)ccn1 | -8.214 | -2.814 | 0.434 |
COC(=O)c1cccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.21 | -0.517 | 0.488 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)Nc3ccccn3)ncc2F)c1 | -9.402 | -6.78 | 0.497 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1c(F)ccc(F)c1Cl | -8.809 | -2.464 | 0.46 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1c(F)cccc1F | -9.065 | -0.986 | 0.467 |
Cc1cnc(Nc2cc(NC(=O)c3ccccc3C)ccn2)nc1 | -8.245 | 14.984 | 0.463 |
CNC(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.324 | -1.33 | 0.429 |
CN(C)c1cncc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1 | -8.02 | -3.89 | 0.492 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1c(F)ccc(F)c1Cl | -9.642 | 1.899 | 0.466 |
Cc1cnc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)cn1 | -8.149 | 8.762 | 0.458 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3ccc(C)cc3Cl)ccn2)n1 | -8.673 | 3.847 | 0.493 |
CCc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc(NC)n1 | -9.348 | -1.206 | 0.501 |
COc1cc(Cl)c(C(=O)Nc2cc(Nc3ccccn3)ncc2F)c(Cl)c1 | -8.931 | 12.243 | 0.482 |
COc1cccc(C(=O)Nc2ccnc(Nc3cc(CO)ccn3)c2)c1F | -8.797 | 9.73 | 0.486 |
Nc1cc(Cl)c(C(=O)Nc2cc(Nc3cc(CO)ccn3)ncc2F)c(Cl)c1 | -10.119 | 4.595 | 0.487 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2N)ccn1 | -8.175 | 17.258 | 0.452 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1 | -8.945 | 3.681 | 0.456 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.775 | 1.123 | 0.458 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c1 | -8.823 | -5.123 | 0.453 |
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F | -8.956 | -3.897 | 0.474 |
COc1nccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.148 | -0.609 | 0.47 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c1 | -8.503 | 8.146 | 0.477 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3(C)C)ncc2F)c(Cl)c1 | -8.952 | 15.705 | 0.512 |
O=C(Nc1cc(Nc2ncccn2)ncc1F)c1cc(F)ccc1Cl | -8.544 | -1.588 | 0.453 |
O=C(Nc1cc(NC(=O)c2cccc(O)c2F)ccn1)NC1CC1 | -8.88 | 3.138 | 0.451 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1cc(F)ccc1F | -8.985 | 3.87 | 0.46 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1ccc(Cl)cc1 | -8.366 | 13.938 | 0.452 |
Nc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c1 | -9.179 | -4.347 | 0.46 |
COC(=O)Nc1cc(NC(=O)c2c(C)cccc2F)ccn1 | -8.246 | -0.122 | 0.444 |
Cn1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)n1 | -8.132 | 3.622 | 0.457 |
CC(C)C(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -8.98 | 2.633 | 0.447 |
Nc1ccccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.113 | 5.348 | 0.443 |
CNC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.289 | -8.987 | 0.438 |
Cc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.607 | 4.553 | 0.449 |
CCC(=O)Nc1cc(NC(=O)c2ccc(C)cc2Cl)ccn1 | -8.079 | 13.283 | 0.451 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.503 | 10.138 | 0.454 |
COc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -8.879 | -6.218 | 0.464 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)nc(N2CCC2)n1 | -9.292 | -21.807 | 0.504 |
O=C(Nc1cc(NC(=O)C(F)F)ncc1F)c1cccc(Cl)c1 | -8.736 | 9.071 | 0.435 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1cccc(F)c1 | -8.936 | 7.241 | 0.437 |
Nc1cccc(C(=O)Nc2ccnc(Nc3cc(C(F)(F)F)[nH]n3)c2)c1Cl | -8.02 | -1.319 | 0.467 |
CN(C)c1cccc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)n1 | -8.492 | -5.489 | 0.479 |
Cc1cc(O)ccc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.988 | 2.104 | 0.474 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c1F | -8.422 | 13.499 | 0.47 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1cccc(O)c1 | -8.396 | 5.725 | 0.446 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.236 | 12.49 | 0.483 |
Nc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.328 | 24.906 | 0.47 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cccc(C(N)=O)n2)c1 | -9.721 | 9.211 | 0.496 |
COc1cc(C)ccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.506 | 25.828 | 0.487 |
CCC(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -8.534 | 7.736 | 0.441 |
Cc1ccc(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)c(C)c1 | -8.351 | 16.4 | 0.493 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1ccc(F)cc1F | -8.706 | 4.919 | 0.46 |
O=C(CCO)Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1 | -9.451 | 1.185 | 0.451 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cccc(Cl)c1 | -9.27 | 8.034 | 0.461 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)CCO)c2)c1 | -8.882 | 14.503 | 0.456 |
Cc1cncc(Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)n1 | -8.36 | 3.388 | 0.462 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)nc(CO)n3)c2)c(Cl)c1 | -8.892 | -6.186 | 0.513 |
CN(C)C(=O)c1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)nc1 | -8.718 | -2.372 | 0.505 |
Cc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(CO)CO)c2)c1 | -8.08 | 5.381 | 0.473 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1cc(Cl)ccc1Cl | -8.224 | 3.918 | 0.47 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1ccncc1 | -8.544 | 2.73 | 0.431 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)ccn1 | -8.624 | 8.272 | 0.478 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cnccn3)c2)c(Cl)c1 | -8.707 | 10.516 | 0.456 |
Cn1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n1 | -8.37 | 10.549 | 0.466 |
COc1ccccc1C(=O)Nc1ccnc(Nc2cccc(C)n2)c1 | -8.221 | 14.284 | 0.472 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)c(F)cn1 | -9.075 | 9.715 | 0.462 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.941 | 0.446 | 0.463 |
CN(C)c1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)c(F)cn2)n1 | -8.559 | 3.785 | 0.487 |
COc1cc(Cl)c(C(=O)Nc2cc(NC(=O)CC3CC3)ncc2F)c(Cl)c1 | -9.132 | 4.312 | 0.49 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc(NC(C)CO)n1 | -9.574 | -7.187 | 0.525 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1cccc(F)c1F | -8.636 | 2.746 | 0.457 |
Nc1cccc(C(=O)Nc2cc(NC(=O)NC3CCC3)ncc2F)c1Cl | -9.404 | -8.784 | 0.468 |
CN(C)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)nc1 | -8.754 | -2.607 | 0.498 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cccnc3)c(F)cn2)C1 | -8.354 | 3.72 | 0.449 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccccc2N)c(F)cn1 | -8.904 | 11.614 | 0.451 |
COc1ccccc1C(=O)Nc1cc(NC(=O)C2CC2CNC(C)=O)ncc1F | -9.02 | 9.195 | 0.507 |
COc1cc(Cl)c(C(=O)Nc2cc(Nc3cc(CO)ccn3)ncc2F)c(Cl)c1 | -9.459 | 7.349 | 0.5 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.981 | 11.512 | 0.487 |
CCc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc(NCCO)n1 | -10.432 | -2.63 | 0.521 |
O=C(Nc1ccnc(Nc2cccc(=O)[nH]2)c1)c1c(Cl)cccc1Cl | -8.224 | -8.165 | 0.465 |
COc1c(Cl)cccc1C(=O)Nc1cc(Nc2ccc(C(N)=O)cn2)ncc1F | -8.657 | -7.37 | 0.497 |
CC(C)CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.673 | 15.961 | 0.488 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2cccc(Cl)c2)c(F)cn1 | -8.563 | 14.098 | 0.478 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)Nc2ccccn2)ncc1F | -9.576 | 0.358 | 0.481 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.81 | 5.75 | 0.471 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccc(O)cc1 | -9.262 | 8.398 | 0.463 |