Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
O=C(Nc1ccnc(Nc2cc(C3CC3)nc(N3CC(O)C3)n2)c1)c1ccccc1 | -8.892 | -7.772 | 0.52 |
Cn1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)n1 | -8.452 | 1.926 | 0.454 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1cc(O)ccc1F | -9.002 | 1.503 | 0.447 |
O=C(CC1CC1)Nc1cc(NC(=O)c2ccccc2F)c(F)cn1 | -8.953 | 3.531 | 0.449 |
N#CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -9.202 | 9.518 | 0.468 |
CC(C)C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -9.034 | -0.394 | 0.447 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)nc1 | -8.869 | -4.584 | 0.509 |
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.407 | 12.634 | 0.49 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3cc(C)ccc3Cl)ccn2)nc1 | -8.492 | 2.624 | 0.5 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1 | -9.045 | -0.024 | 0.48 |
Cc1cnc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)nc1 | -8.449 | -0.423 | 0.469 |
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)n1 | -8.879 | -8.84 | 0.507 |
Nc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1 | -8.173 | 17.507 | 0.461 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.112 | 0.532 | 0.454 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc(NCCO)n1 | -8.792 | -7.53 | 0.507 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccccc2)ccn1 | -8.149 | 14.182 | 0.468 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc(NCCO)n1 | -10.585 | -5.128 | 0.505 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c1N | -8 | 16.697 | 0.448 |
Cc1nccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.554 | -0.339 | 0.468 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(Cl)c1 | -9.015 | 0.897 | 0.475 |
COc1ccnc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)c1 | -9.132 | 3.418 | 0.465 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCCC3)c2)c1 | -8.076 | 4.703 | 0.48 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1 | -8.987 | 6.615 | 0.453 |
O=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c(Cl)c1 | -8.152 | 8.452 | 0.482 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(C=O)cc3Cl)c(F)cn2)cn1 | -8.277 | 17.159 | 0.496 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)cc1 | -8.486 | 8.513 | 0.448 |
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1 | -8.533 | -0.851 | 0.482 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1 | -8.325 | 4.265 | 0.481 |
Cc1nccc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)n1 | -8.372 | 10.968 | 0.506 |
CCc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)nc(N)n1 | -8.341 | -0.432 | 0.486 |
O=C(Nc1cc(Nc2cncc(CO)n2)ncc1F)c1c(Cl)cccc1Br | -9.122 | 0.656 | 0.485 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1 | -9.357 | 5.008 | 0.492 |
O=C(Nc1cc(NC(=O)c2ccccc2Cl)ccn1)Oc1ccccc1 | -8.419 | -3.417 | 0.472 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cccc(O)c1F | -9.699 | 6.537 | 0.462 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)nc(CO)n1 | -8.753 | 6.978 | 0.489 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)n1 | -8.188 | 16.725 | 0.469 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(Nc3ccccn3)ncc2F)c(Cl)c1 | -9.143 | 9.082 | 0.511 |
Nc1nc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)cc(C2CC2)n1 | -8.897 | -5.801 | 0.485 |
CC(C)c1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)nc(N)n1 | -8.318 | -3.897 | 0.495 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(Nc3ccncn3)ncc2F)c(Cl)c1 | -8.56 | 6.523 | 0.475 |
Cn1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)n1 | -8.464 | -1.96 | 0.462 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1c(F)cccc1Cl | -9.601 | -3.602 | 0.446 |
COc1ccnc(Nc2cc(NC(=O)c3ccc(Cl)cc3OC)ccn2)c1 | -8.368 | 21.338 | 0.49 |
COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)Nc2ccccn2)ncc1F | -9.13 | -5.158 | 0.493 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCCC2)c1 | -8.449 | 19.081 | 0.466 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cc(O)ccc1F | -9.602 | 0.997 | 0.465 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cc(C)nn2C)c1 | -8.162 | 14.407 | 0.49 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c(C)c1 | -8.804 | 3.52 | 0.475 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.737 | 14.836 | 0.493 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(Cl)cc(CF)cc1Cl | -8.744 | 12.619 | 0.487 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1F | -8.673 | 3.233 | 0.46 |
Cc1cccc(Nc2cc(NC(=O)c3cccc(N)c3)ccn2)c1 | -8.697 | 9.289 | 0.459 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c(N)c1 | -8.642 | 18.149 | 0.475 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1cc(F)ccc1Cl | -8.527 | -0.026 | 0.433 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.888 | 16.932 | 0.466 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)CO)c2)c1 | -8.722 | 3.126 | 0.439 |
Cc1nccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.475 | 1.123 | 0.458 |
O=C(Nc1ccnc(Nc2ncco2)c1)c1c(Cl)cc(CO)cc1Cl | -8.306 | 5.822 | 0.471 |
Cc1ccnc(Nc2cc(NC(=O)c3c(F)cccc3Br)ccn2)c1 | -8.535 | 1.165 | 0.464 |
CN(C)c1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)n1 | -8.203 | 6.832 | 0.491 |
O=C(Nc1cc(Nc2nncs2)ncc1F)c1ccccc1Cl | -8.803 | -10.722 | 0.445 |
Cc1nc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)ccn2)ccc1C#N | -8.08 | 19.217 | 0.481 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccc(C)cc2Cl)c(F)cn1 | -8.973 | 0.318 | 0.501 |
Nc1ccc(C(=O)Nc2ccnc(NCC3CC3)c2)c(F)c1 | -8.84 | 21.211 | 0.432 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)Nc3cccnc3)c2)c(Cl)c1 | -8.929 | -0.875 | 0.503 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.361 | 9.424 | 0.46 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cncc(CO)n3)c2)c(Cl)c1 | -8.737 | 8.841 | 0.493 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1 | -9.714 | 3.678 | 0.462 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)COCc2ccccc2)c1 | -8.688 | 1.742 | 0.502 |
CC(C)OC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1 | -8.506 | 11.813 | 0.483 |
Cc1ccc(C(=O)Nc2ccnc(Nc3ccnc(C)n3)c2)c(Cl)c1 | -8.366 | 14.317 | 0.475 |
Cc1c(Cl)cccc1C(=O)Nc1cc(Nc2ccccn2)ncc1F | -8.551 | 10.16 | 0.461 |
Cc1nc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)cc(N(C)C)n1 | -8.534 | -0.156 | 0.494 |
CN(C)c1cncc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)n1 | -8.679 | -4.892 | 0.487 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.961 | 7.554 | 0.449 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C(C)C)nc(N)n3)c2)c1 | -9.02 | 1.802 | 0.503 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c(Cl)c1 | -8.525 | 18.051 | 0.501 |
O=C(Nc1cc(NC(=O)C(CO)CO)ncc1F)c1ccc(Cl)cc1 | -8.183 | 18.075 | 0.466 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cc(O)ccc1Cl | -9.587 | 7.796 | 0.47 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1c(F)cccc1F | -9.151 | 1.117 | 0.473 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)cc1 | -8.606 | 16.951 | 0.476 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1 | -8.823 | 5.848 | 0.476 |
Cc1cc(C)cc(Nc2cc(NC(=O)c3c(C)cccc3N)ccn2)c1 | -8.417 | 14.576 | 0.483 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(Cl)cccc1Br | -8.351 | 1.353 | 0.453 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc1 | -8 | 7.585 | 0.474 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1 | -8.662 | 13.141 | 0.467 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)cc1 | -8.463 | 9.065 | 0.477 |
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1)NC1CC1 | -8.524 | -0.551 | 0.457 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)c(F)cn1 | -9.099 | 6.211 | 0.482 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c1F | -9.04 | 15.75 | 0.475 |
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -8.953 | -4.713 | 0.464 |
Cc1c(N)cccc1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F | -8.569 | 17.349 | 0.463 |
COc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(Cl)nc(C)n2)c1 | -8.138 | 5.075 | 0.487 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3(C)CC3)ncc2F)c1F | -8.407 | 13.607 | 0.459 |
O=C(Nc1ccnc(Nc2nncs2)c1)c1cc(F)ccc1Cl | -8.113 | -4.131 | 0.447 |
Cc1cnc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)c(F)cn2)cn1 | -8.798 | -0.608 | 0.471 |
CC(=O)Nc1ccc(Nc2cc(NC(=O)c3ccccc3)ccn2)nc1C | -8.257 | 3.437 | 0.495 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1ccc(F)cc1Cl | -9.302 | 0.023 | 0.466 |
O=C(Nc1ccnc(NCC2CC2)c1)c1c(Cl)cc(CF)cc1Cl | -8.081 | 26.341 | 0.46 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.626 | 7.938 | 0.458 |