Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COc1cccc(C(=O)Nc2ccnc(NC(=O)NC(C)C)c2)c1 | -8.084 | 8.165 | 0.464 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1cc(Cl)ccc1F | -8.913 | 1.749 | 0.444 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c(Cl)c1 | -9.208 | 17.24 | 0.504 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cnccn2)c1 | -8.008 | 16.614 | 0.452 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c1 | -8.454 | 8.738 | 0.46 |
O=C(Nc1ccnc(Nc2cc(C3CC3)[nH]n2)c1)c1cccc(O)c1Cl | -8.784 | -3.563 | 0.474 |
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3F)ccn2)nc(C2CC2)n1 | -8.436 | -5.524 | 0.482 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(F)c1 | -9.376 | 1.99 | 0.452 |
COc1ccc(C(=O)Nc2ccnc(Nc3cc(C4CC4)[nH]n3)c2)cc1 | -8.149 | 8.162 | 0.481 |
Nc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1 | -8.299 | 21.329 | 0.498 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1 | -9.189 | 0.494 | 0.476 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(O)c2F)ccn1 | -9.032 | -1.665 | 0.454 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.498 | 6.782 | 0.471 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(F)c1 | -8.3 | 4.023 | 0.479 |
CCc1cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc(N)n1 | -8.688 | 0.33 | 0.482 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c1Cl | -9.212 | 8.68 | 0.467 |
Cc1cc(C)cc(Nc2cc(NC(=O)c3ccccc3)ccn2)c1 | -8.338 | 9.293 | 0.471 |
Cc1ccnc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)c1 | -9.155 | 6.867 | 0.469 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cccc(F)c1 | -8.351 | 11.332 | 0.458 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccc(N(C)S(C)(=O)=O)cn2)c1 | -8.877 | -1.061 | 0.525 |
CN(C)C(=O)c1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)nc1 | -9.124 | -6.111 | 0.509 |
CC(=O)Nc1cc(NC(=O)c2cccc(C)c2F)ccn1 | -8.397 | 8.353 | 0.435 |
Cc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c1 | -8.82 | 7.175 | 0.465 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccn1 | -8.47 | 4.335 | 0.473 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cccnc2)c(F)cn1 | -8.327 | 7.457 | 0.441 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)nc(CO)n1 | -8.888 | -2.548 | 0.483 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)on1 | -8.31 | -2.772 | 0.477 |
Nc1cc(Cl)c(C(=O)Nc2cc(Nc3cnccn3)ncc2F)c(Cl)c1 | -9.203 | 8.067 | 0.464 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1cc(Cl)ccc1F | -8.305 | 10.331 | 0.435 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c1F | -8.397 | 3.063 | 0.466 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)CSC)c1 | -8.279 | 9.55 | 0.457 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(Cl)c1 | -8.62 | 7.44 | 0.493 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc(C2CC2)n1 | -8.542 | 1.091 | 0.497 |
Cc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1 | -8.63 | 11.314 | 0.483 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -9.815 | 3.095 | 0.503 |
Cc1nccc(Nc2cc(NC(=O)c3cccc(Cl)c3N)c(F)cn2)n1 | -8.463 | 13.859 | 0.477 |
COc1ccnc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)c1 | -8.046 | 13.209 | 0.467 |
O=C(Nc1cc(Nc2ccc(CO)cn2)ncc1F)c1c(Cl)cc(CO)cc1Cl | -9.028 | 17.9 | 0.509 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)CC3CC3)ncc2F)c(Cl)c1 | -9.216 | 13.543 | 0.503 |
Cn1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)n1 | -9.28 | 1.704 | 0.461 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)c1 | -8.482 | -3.296 | 0.475 |
O=C(CC1CC1)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1 | -8.775 | 2.044 | 0.462 |
O=C(COCc1ccccc1)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.897 | -5.035 | 0.506 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)cc1 | -9.182 | 9.087 | 0.462 |
COCCCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2OC)ccn1 | -8.778 | -2.809 | 0.496 |
O=C(Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1)NC1CC1 | -8.927 | -5.449 | 0.462 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1cccc(F)c1Cl | -8.641 | 0.11 | 0.469 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.765 | 11.722 | 0.454 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3F)ccn2)nc(NC2CC2)n1 | -8.421 | -8.311 | 0.491 |
CCC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)ccn1 | -8.026 | 14.842 | 0.441 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c1F | -8.484 | 7.065 | 0.463 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1 | -9.125 | 1.976 | 0.508 |
O=C(Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1)NC1CCC1 | -9.682 | 6.279 | 0.494 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c(Cl)c1 | -9.174 | -1.086 | 0.459 |
CCc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)nc(NC)n1 | -9.334 | -4.484 | 0.499 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1ccccc1C(F)(F)F | -8.865 | 10.285 | 0.477 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.843 | 9.155 | 0.443 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)c1 | -9.486 | -3.838 | 0.479 |
Cc1cncc(Nc2cc(NC(=O)c3cccc(Cl)c3C)c(F)cn2)n1 | -8.283 | 6.932 | 0.473 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -9.133 | 3.32 | 0.495 |
COc1cc(Cl)c(C(=O)Nc2cc(Nc3cncc(C)n3)ncc2F)c(Cl)c1 | -8.662 | 12.259 | 0.499 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1cc(Cl)ccc1Cl | -8.791 | 3.303 | 0.47 |
Nc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.783 | 16.364 | 0.459 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -9.461 | -4.239 | 0.459 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC(C)C)c2)c(Cl)c1 | -8.212 | 16.351 | 0.498 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1ccc(O)cc1Cl | -9.571 | -6.57 | 0.455 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cc(F)ccc1Cl | -8.446 | -1.529 | 0.449 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CCCCC3)ncc2F)c1C | -8.619 | 15.273 | 0.502 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3)ccn2)nc(C(C)C)n1 | -8.484 | -0.141 | 0.489 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.853 | 7.656 | 0.458 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.838 | 5.662 | 0.465 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(Nc2cc(CO)ccn2)ncc1F | -9.24 | 8.417 | 0.473 |
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1)NC1CCC1 | -8.756 | -1.36 | 0.469 |
CCNC(=O)Nc1cc(NC(=O)c2cccc(F)c2C)ccn1 | -8.157 | 2.6 | 0.448 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1 | -8.524 | 0.5 | 0.49 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccccc3)c2)c1 | -9.007 | 3.828 | 0.46 |
CCS(=O)(=O)Nc1ccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc1 | -9.18 | -4.068 | 0.519 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC(O)C3)c2)cc1 | -8.371 | 7.292 | 0.49 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(=O)[nH]3)c2)c(Cl)c1 | -8.009 | 0.31 | 0.489 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(C)cc2)ccn1 | -8.118 | 15.949 | 0.501 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1cccc(F)c1F | -8.212 | 9.377 | 0.453 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1c(F)ccc(F)c1Cl | -8.603 | -6.026 | 0.456 |
CCC(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -8.244 | 9.224 | 0.439 |
CN(C)C(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(Cl)c1 | -9.027 | 3.543 | 0.516 |
Cc1cccc(C(=O)Nc2ccnc(Nc3cccc(N)n3)c2)c1 | -8.514 | 13.86 | 0.47 |
CCOC(=O)Nc1cc(NC(=O)c2ccc(OC)cc2Cl)ccn1 | -8.052 | 6.641 | 0.468 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(C)nc(Cl)n2)c1 | -8.489 | -5.442 | 0.484 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3CNC(C)=O)c2)c1 | -9.076 | 9.595 | 0.512 |
O=C(CCO)Nc1cc(NC(=O)c2ccc(F)cc2)ccn1 | -8.891 | 17.164 | 0.438 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)Oc3ccccc3)c2)c1 | -8.349 | 2.112 | 0.491 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.247 | 11.833 | 0.46 |
O=C(Nc1ccnc(Nc2ccnc(CO)n2)c1)c1c(Cl)cccc1C(F)(F)F | -9.005 | 1.002 | 0.487 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cccc(CO)n2)c1 | -9.373 | 3.265 | 0.494 |
Cn1ccc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -9.18 | 2.428 | 0.461 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1cc(F)ccc1F | -8.721 | 3.874 | 0.457 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccnc(OC)n3)c2)c1 | -8.137 | -0.188 | 0.487 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3ccccc3)ccn2)nc1 | -8.403 | 5.869 | 0.481 |
CCn1cc(Nc2cc(NC(=O)c3c(Cl)cc(OC)cc3Cl)ccn2)cn1 | -8.799 | -1.002 | 0.497 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Br)ccn1 | -9.098 | 8.131 | 0.505 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -9.132 | 8.817 | 0.506 |