Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COc1nccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1 | -8.558 | 0.84 | 0.512 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1 | -9.105 | 1.651 | 0.458 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1ccncc1 | -8.258 | 5.305 | 0.43 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.87 | 7.289 | 0.454 |
CCNC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2C)ccn1 | -8.246 | 4.16 | 0.455 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(C)=O)cc2Cl)ccn1 | -8.643 | 10.202 | 0.495 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)c(F)cn1 | -9.313 | 3.861 | 0.455 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C(N)=O)ncc2F)c(F)c1 | -8.666 | 16.101 | 0.48 |
C=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC(C)C)ncc2F)c(Cl)c1 | -9.306 | 12.316 | 0.487 |
O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1cccc(F)c1F | -8.318 | 4.593 | 0.448 |
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)ncn1 | -8.222 | -2.517 | 0.457 |
COc1cccc(F)c1C(=O)Nc1ccnc(Nc2ccccn2)c1 | -8.384 | 6.517 | 0.458 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cccc(O)c1F | -8.942 | 4.253 | 0.458 |
O=C(CF)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1 | -8.247 | 0.464 | 0.438 |
COc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.657 | -16.777 | 0.464 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1c(F)cc(F)cc1F | -9.094 | 4.825 | 0.458 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCOC2)c1 | -8.297 | 7.754 | 0.475 |
CCc1nc(C)cc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)n1 | -9.043 | 7.11 | 0.495 |
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3ccccc3)ccn2)n1 | -8.524 | -0.382 | 0.495 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccc(CO)cn2)c1 | -8.149 | 9.325 | 0.478 |
O=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1 | -8.363 | 6.265 | 0.466 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cccc(N4CCOCC4)n3)c2)c(Cl)c1 | -9.124 | 6.93 | 0.523 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -8.171 | 8.57 | 0.472 |
CSCC(=O)Nc1cc(NC(=O)c2cccc(N)c2Cl)ccn1 | -8.505 | 7.776 | 0.456 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)NC2CC2)ncc1F | -8.528 | 1.332 | 0.473 |
CSCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1 | -9.011 | -8.056 | 0.458 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)n[nH]1 | -8.756 | -1.019 | 0.473 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.822 | 9.322 | 0.487 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)=O)cc2Cl)c(F)cn1 | -8.555 | 11.145 | 0.489 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)c(F)cn2)c1 | -8.793 | 1.512 | 0.464 |
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.108 | 4.479 | 0.467 |
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1 | -9.044 | 4.736 | 0.474 |
Nc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.294 | 15.339 | 0.461 |
Nc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.178 | 11.223 | 0.455 |
Cc1ccccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -8.957 | 4.074 | 0.465 |
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1)NC1CC(O)C1 | -9.248 | 6.557 | 0.482 |
O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1cccc(F)c1Cl | -8.104 | 3.794 | 0.453 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.397 | 10.381 | 0.472 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2nc(C)co2)c1 | -8.256 | 15.43 | 0.471 |
CNc1nc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)cc(C(C)C)n1 | -8.845 | -1.172 | 0.505 |
COCCCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -8.078 | 1.883 | 0.491 |
COc1ccc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)nc1 | -8.291 | 2.645 | 0.469 |
O=C(Nc1cc(Nc2cncc(CO)n2)ncc1F)c1c(F)cccc1Cl | -9.808 | -5.5 | 0.475 |
COc1cc(C)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CNC(C)=O)c1 | -8.622 | 18.055 | 0.52 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)NC(C)C)c2)c(Cl)c1 | -8.65 | 8.772 | 0.476 |
Cc1nccc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)n1 | -8.262 | 3.99 | 0.457 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(N)cc2F)ccn1 | -8.835 | 10.464 | 0.466 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1cccc(O)c1F | -8.715 | 0.574 | 0.44 |
O=C(Nc1cc(NC(=O)C(CO)CO)ncc1F)c1cccc(Cl)c1F | -8.764 | 13.866 | 0.464 |
CC(C)CC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)ccn1 | -8.689 | 4.473 | 0.462 |
Nc1ccc(Cl)c(C(=O)Nc2cc(Nc3ccccn3)ncc2F)c1 | -9.05 | -5.869 | 0.453 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c(Cl)c1 | -8.963 | 15.501 | 0.505 |
Nc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.001 | 19.532 | 0.455 |
COc1cncc(Nc2cc(NC(=O)c3c(C)cccc3C)ccn2)n1 | -7.998 | 14.826 | 0.478 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.323 | 11.023 | 0.458 |
Cc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c1 | -9.072 | 9.273 | 0.455 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -8.684 | 7.07 | 0.47 |
CCOC(=O)Nc1cc(NC(=O)c2cccc(O)c2)ccn1 | -8.498 | 2.656 | 0.442 |
CN(C)c1cncc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)n1 | -8.439 | -3.315 | 0.487 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(C)cccc2C)c(F)cn1 | -9.71 | 14.993 | 0.505 |
Cc1ccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)nc1 | -8.487 | 11.993 | 0.492 |
Cc1cc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)nc(C(C)C)n1 | -8.315 | 7.134 | 0.502 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)CC2CC2)ncc1F | -8.575 | 5.457 | 0.474 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.677 | 7.726 | 0.472 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -8.882 | 0.395 | 0.474 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc1 | -8.395 | 5.341 | 0.488 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(N2CC(O)C2)n1 | -9.51 | -17.136 | 0.51 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c(Cl)c1 | -9.202 | -3.351 | 0.46 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cc(O)ccc3F)ccn2)C1 | -8.896 | 0.481 | 0.454 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cc(CO)nc(C)n3)c2)c(Cl)c1 | -9.046 | 5.9 | 0.499 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)Oc2ccccc2)c1 | -8.341 | 2.769 | 0.482 |
Cc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F | -9.501 | 5.496 | 0.46 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1c(Cl)cccc1Cl | -9.408 | -5.396 | 0.458 |
COc1ccnc(Nc2cc(NC(=O)c3cccc(Cl)c3N)c(F)cn2)c1 | -8.371 | 15.143 | 0.478 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.225 | 9.172 | 0.475 |
Cc1cccc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)n1 | -8.649 | 2.768 | 0.469 |
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1 | -9.838 | 0.607 | 0.517 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(CO)ccn3)c2)c1 | -9.147 | 3.452 | 0.467 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1 | -8.955 | 14.004 | 0.482 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1c(F)cccc1F | -8.889 | -0.264 | 0.43 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1 | -8.234 | 5.525 | 0.474 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccn1 | -8.844 | 6.908 | 0.456 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1c(F)cccc1Br | -9.464 | -1.941 | 0.457 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)NC2CC2)ncc1F | -8.849 | -0.802 | 0.463 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc(N)n1 | -9.614 | -11.484 | 0.472 |
O=C(Nc1cc(Nc2cc(CO)ccn2)ncc1F)c1cc(F)ccc1Cl | -9.637 | -6.693 | 0.467 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1cccc(Cl)c1 | -8.212 | 9.571 | 0.462 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)n(C)n1 | -8.303 | 3.033 | 0.472 |
Nc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)COCc3ccccc3)ncc2F)c1 | -9.69 | -12.526 | 0.51 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c(Cl)c1 | -9.324 | -8.8 | 0.471 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)C1 | -8.755 | 2.974 | 0.476 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.563 | 14.859 | 0.461 |
Cc1cc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)n[nH]1 | -8.17 | 5.631 | 0.458 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1ccc(F)cc1Cl | -8.204 | 4.147 | 0.445 |
Nc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c1 | -9.648 | -6.023 | 0.47 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1cc(F)ccc1Cl | -8.96 | -0.923 | 0.454 |
COc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.03 | 1.636 | 0.475 |
Nc1nc(Nc2cc(NC(=O)c3c(F)cccc3Br)ccn2)cc(C2CC2)n1 | -9.159 | -9.543 | 0.49 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(N)c2Cl)ccn1 | -8.632 | 11.95 | 0.46 |
Cc1c(F)cccc1C(=O)Nc1cc(Nc2ccncc2)ncc1F | -8.469 | 1.879 | 0.453 |