Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1nccc(Nc2cc(NC(=O)c3cccc(F)c3C)ccn2)n1 | -8.1 | 4.582 | 0.466 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)cn1 | -8.084 | 14.14 | 0.459 |
Cc1ccnc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)c1 | -8.181 | 12.661 | 0.465 |
Cc1ccc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)nc1 | -8.651 | 5.442 | 0.476 |
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3)ccn2)nc(C2CC2)n1 | -8.472 | 2.245 | 0.487 |
COC(=O)c1ccnc(Nc2cc(NC(=O)c3cc(C)ccc3Cl)ccn2)c1 | -8.432 | 9.512 | 0.488 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1cc(Cl)ccc1F | -8.932 | 1.53 | 0.462 |
Cn1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)n1 | -8.931 | -7.869 | 0.462 |
CC(=O)Nc1ccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc1C | -9.013 | -2.773 | 0.498 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -9.395 | -14.632 | 0.48 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.402 | 17.195 | 0.478 |
Cc1ccc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)nc1 | -8.497 | 10.904 | 0.505 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)Nc3cccnc3)c2)c1C | -8.6 | 7.918 | 0.492 |
COc1ccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc1 | -8.438 | 3.75 | 0.471 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC(C)C)ncc2F)c(Cl)c1 | -9.287 | 8.242 | 0.478 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cccc(F)c1F | -9.249 | 5.916 | 0.459 |
Cc1cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n(C)n1 | -8.683 | 5.047 | 0.47 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CCC3)ncc2F)c(Cl)c1 | -9.391 | 5.561 | 0.52 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)c(F)cn2)nc1 | -8.891 | -4.987 | 0.501 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)=O)cc2Cl)c(F)cn1 | -8.822 | 13.201 | 0.492 |
Cc1ccc(N)c(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1 | -8.088 | 26.185 | 0.456 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.484 | 8.278 | 0.46 |
Nc1cccc(Cl)c1C(=O)Nc1cc(Nc2ccccc2)ncc1F | -9.163 | -1.736 | 0.458 |
O=C(Nc1ccnc(NCC2CC2)c1)c1c(F)cccc1Cl | -8.027 | 12.377 | 0.432 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1 | -8.464 | 22.797 | 0.476 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1cccc(F)c1F | -8.396 | -0.468 | 0.442 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c(Cl)c1 | -8.635 | 7.446 | 0.485 |
COc1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3OC)ccn2)nc1 | -8.022 | 19.92 | 0.491 |
Nc1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)c(F)cn2)n1 | -9.233 | 13.132 | 0.465 |
CCNc1nc(CC)cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.578 | -5.271 | 0.503 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)CC#N)c2)c1 | -8.468 | 7.011 | 0.451 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cccc(C)c2F)c(F)cn1 | -8.436 | 5.761 | 0.486 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1ccc(Cl)cc1Cl | -8.99 | 0.626 | 0.463 |
O=C(Nc1ccnc(Nc2cccc(C(F)(F)F)n2)c1)c1cc(O)ccc1Cl | -8.73 | -1.776 | 0.479 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cc(O)ccc1Cl | -9.501 | -6.938 | 0.446 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)COCc2ccccc2)c1 | -8.956 | -2.61 | 0.507 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n(C)n1 | -8.353 | -0.951 | 0.467 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1ccc(O)cc1Cl | -8.593 | 1.577 | 0.478 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.385 | 16.618 | 0.441 |
COc1ccc(Nc2cc(NC(=O)c3ccc(C)cc3Cl)ccn2)nc1 | -8.122 | 20.143 | 0.487 |
COC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1 | -8.61 | 6.812 | 0.466 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c(N)c1 | -8 | 33.464 | 0.486 |
Cc1cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n[nH]1 | -8.237 | -5.584 | 0.465 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1 | -8.967 | 0.171 | 0.483 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.663 | 4.86 | 0.451 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1 | -8.533 | 9.386 | 0.454 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCCCC2)c1 | -8.051 | 11.6 | 0.494 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1c(Cl)cc(CF)cc1Cl | -9.045 | 9.148 | 0.486 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)Nc3cccnc3)c2)c1F | -8.476 | 1.902 | 0.488 |
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc(C(F)(F)F)n1 | -8.775 | -10.606 | 0.487 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cccc(F)c2)c(F)cn1 | -8.663 | 6.789 | 0.449 |
COC(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.086 | 3.675 | 0.436 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c1Cl | -8.867 | 4.513 | 0.458 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)nc(C)n1 | -8.227 | 9.241 | 0.474 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cc(Cl)ccc1F | -9.192 | 2.556 | 0.463 |
O=C(Nc1cc(NC(=O)C(CO)CO)ncc1F)c1c(F)cccc1Cl | -9.577 | 0.684 | 0.464 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | -9.131 | -6.937 | 0.493 |
O=C(CO)Nc1cc(NC(=O)c2cccc(Cl)c2Cl)c(F)cn1 | -8.703 | 7.603 | 0.447 |
CNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -8.985 | -3.023 | 0.447 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1 | -8.3 | 9.746 | 0.476 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)Nc3ccccn3)c2)c1F | -8.509 | 6.263 | 0.491 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)nc(C2CC2)n1 | -8.946 | -15.783 | 0.49 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cccc(O)c1Cl | -8.896 | 1.946 | 0.45 |
CCC(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1 | -8.542 | 4.861 | 0.44 |
O=C(COCc1ccccc1)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -9.513 | -12.954 | 0.504 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CNC(C)=O)ncc2F)cc1 | -8.888 | 10.051 | 0.515 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1 | -9.456 | 12.954 | 0.498 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccccc3F)c(F)cn2)C1 | -9.028 | -0.398 | 0.448 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1 | -8.323 | 6.042 | 0.453 |
COc1ccc(C(=O)Nc2ccnc(Nc3ccc(CO)cn3)c2)c(Cl)c1 | -8.228 | 8.834 | 0.493 |
Cc1ccccc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -8.545 | 1.382 | 0.465 |
COc1ccccc1C(=O)Nc1ccnc(NC(=O)CC#N)c1 | -8.188 | 7.909 | 0.45 |
CN(C)c1nccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)n1 | -8.326 | -10.161 | 0.493 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3ccccc3C)ccn2)c1 | -8.547 | 6.799 | 0.474 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1 | -8.934 | 5.289 | 0.483 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(Cl)c1 | -9.46 | -1.486 | 0.468 |
Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)CF)ncc2F)c(Cl)c1 | -9.722 | 4.874 | 0.454 |
Cc1cncc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.227 | 2.878 | 0.458 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.391 | 7.959 | 0.466 |
Nc1ccc(Cl)c(C(=O)Nc2cc(Nc3cccc(N)n3)ncc2F)c1 | -9.586 | -2.654 | 0.464 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3CNC(C)=O)ncc2F)c1 | -9.389 | 2.668 | 0.514 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c1F | -8.255 | 12.318 | 0.479 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccncc3)c2)c(Cl)c1 | -8.038 | 5.103 | 0.496 |
COC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)c(F)cn1 | -8.607 | 3.836 | 0.437 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc1 | -8.513 | -1.376 | 0.494 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cccc(O)c3F)c(F)cn2)C1 | -9.492 | 6.731 | 0.459 |
COc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1 | -8.621 | 13.081 | 0.48 |
O=C(Nc1cc(Nc2cnccn2)ncc1F)c1cccc(F)c1Cl | -8.359 | 1.308 | 0.448 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)COCc3ccccc3)c2)c(Cl)c1 | -9.296 | -3.566 | 0.514 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)Oc3ccccc3)c2)c1F | -8.476 | 1.749 | 0.472 |
CN(C)c1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1 | -8.215 | 10.655 | 0.49 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1 | -8.743 | 3.234 | 0.467 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2)c(F)cn1 | -8.666 | 9.875 | 0.448 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1ccc(O)cc1 | -9.028 | 10.264 | 0.465 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -8.509 | 2.237 | 0.491 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)ccn1 | -8.64 | 12.815 | 0.492 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)cc1 | -8.807 | 11.714 | 0.46 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -9.296 | 5.04 | 0.464 |
Nc1ccccc1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -8.845 | 13.347 | 0.437 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1c(Cl)cccc1Br | -8.511 | 1.396 | 0.45 |