Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccc(C(=O)Nc2ccnc(Nc3ccc(N(C)S(C)(=O)=O)cn3)c2)c(Cl)c1 | -8.904 | 5.791 | 0.535 |
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1ccc(F)cc1F | -8.674 | 8.287 | 0.473 |
COCC(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1 | -8.257 | 3.083 | 0.44 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1ccc(F)cc1 | -8.567 | 14.53 | 0.444 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)c1 | -9.261 | 9.846 | 0.461 |
O=C(CCO)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1 | -9.878 | 6.067 | 0.475 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1ccncc1 | -8.37 | 8.232 | 0.45 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccccc1F | -8.535 | 4.013 | 0.439 |
O=C(CC1CC1)Nc1cc(NC(=O)c2ccc(F)cc2)c(F)cn1 | -8.582 | 13.326 | 0.448 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c1F | -8.094 | 2.664 | 0.471 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cccc(F)c1F | -8.635 | -1.926 | 0.438 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.213 | 13.019 | 0.486 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -9.056 | 10.135 | 0.472 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3F)ccn2)nc(Cl)n1 | -8.164 | -3.693 | 0.456 |
COc1cccc(Cl)c1C(=O)Nc1cc(Nc2cncc(C)n2)ncc1F | -8.819 | 12.461 | 0.483 |
Cc1ccnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)c1 | -8.286 | -0.549 | 0.465 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1ccccc1 | -8.684 | 7.981 | 0.455 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)CF)c1 | -8.142 | 22.538 | 0.443 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2ccc(C(N)=O)cn2)c1 | -8.376 | 9.387 | 0.489 |
CC1(C(=O)Nc2cc(NC(=O)c3c(N)cccc3F)c(F)cn2)CC1 | -8.085 | 16.341 | 0.456 |
Cc1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)c1 | -8.513 | 6.383 | 0.472 |
CN(C)c1ccc(Nc2cc(NC(=O)c3cccc(N)c3)ccn2)nc1 | -8.271 | 11.601 | 0.481 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(C)=O)cc2Cl)c(F)cn1 | -8.989 | 6.734 | 0.496 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(Nc3ncccn3)ncc2F)c(Cl)c1 | -8.605 | 18.948 | 0.504 |
CC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2Cl)c(F)cn1 | -8.765 | 5.12 | 0.446 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)n1 | -8.363 | 12.692 | 0.479 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1ccc(Cl)cc1 | -8.36 | 15.686 | 0.455 |
Cc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)ccc1C#N | -8.326 | -6.261 | 0.484 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)CC#N)c2)c1F | -8.5 | 2.877 | 0.457 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1N | -8.732 | 10.707 | 0.462 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1c(Cl)cccc1C(F)(F)F | -8.565 | 15.051 | 0.479 |
O=C(Nc1cc(NC(=O)c2cccc(F)c2F)ccn1)NC1CCC1 | -8.497 | 0.065 | 0.453 |
Cc1ccc(O)cc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -9.804 | -0.446 | 0.47 |
CNC(=O)c1cccc(Nc2cc(NC(=O)c3ccc(C)cc3Cl)ccn2)n1 | -8.229 | 5.069 | 0.501 |
Cc1c(N)cccc1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.478 | 18.937 | 0.46 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2F)ccn1 | -8.288 | 9.183 | 0.462 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cccc(F)c3)c(F)cn2)C1 | -8.638 | 8.037 | 0.45 |
Nc1c(F)cccc1C(=O)Nc1cc(NC(=O)NC2CC2)ncc1F | -8.656 | 3.071 | 0.459 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1ccccc1C(F)(F)F | -9.248 | -4.029 | 0.456 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2F)c(F)cn1 | -8.649 | 7.149 | 0.502 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccncn3)c2)c1 | -8.41 | 2.365 | 0.466 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)nc(Cl)n1 | -8.977 | -5.721 | 0.465 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3N)ccn2)on1 | -8.3 | 9.965 | 0.453 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1c(F)cccc1F | -8.854 | -1.107 | 0.44 |
Cc1cnc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)o1 | -8.337 | -0.075 | 0.457 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cc(O)ccc1Cl | -9.565 | -5.902 | 0.472 |
Cc1cc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n[nH]1 | -8.132 | -3.342 | 0.455 |
CCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2N)c(F)cn1 | -8.557 | 14.678 | 0.446 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.116 | 21.494 | 0.469 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(C)c2F)c(F)cn1 | -9.404 | 11.978 | 0.505 |
Cc1ccc(N)c(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c1 | -8.782 | 22.928 | 0.458 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1 | -9.859 | -7.438 | 0.461 |
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.694 | -2.287 | 0.462 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c1C | -8.144 | 11.956 | 0.478 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(Cl)c3N)c(F)cn2)cn1 | -8.045 | 18.294 | 0.476 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c(Cl)c1 | -8.752 | 11.908 | 0.483 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c1 | -8.723 | 10.448 | 0.492 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1 | -8.168 | 8.189 | 0.463 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c1Cl | -9.236 | -1.889 | 0.466 |
CNC(=O)Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1 | -8.507 | -2.472 | 0.445 |
Nc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.083 | 17.112 | 0.448 |
O=C(CF)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -8.557 | 11.128 | 0.448 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)c1 | -8.145 | 6.273 | 0.465 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)ccn2)no1 | -8.175 | 2.001 | 0.474 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c1F | -9.085 | 7.368 | 0.459 |
O=C(Nc1cc(Nc2ccc(CO)cn2)ncc1F)c1ccc(Cl)cc1Cl | -8.664 | 3.747 | 0.492 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c(Cl)c1 | -9.165 | 6.938 | 0.478 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cc(C)nc(NC4CC4)n3)c2)c(Cl)c1 | -8.663 | -3.462 | 0.513 |
O=C(Nc1cc(NC(=O)c2cccc(F)c2Cl)ccn1)NC1CC1 | -8.527 | -1.5 | 0.455 |
COc1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)nc1 | -8.797 | -6.375 | 0.479 |
CCNC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2N)ccn1 | -8.068 | 9.872 | 0.454 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1cc(O)ccc1Cl | -9.508 | -2.002 | 0.474 |
COc1cccc(F)c1C(=O)Nc1ccnc(Nc2cc(C)nc(Cl)n2)c1 | -8.417 | -6.088 | 0.482 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.49 | 8.268 | 0.459 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -9.221 | 7.738 | 0.466 |
Cc1c(F)cccc1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1 | -8.543 | 10.117 | 0.463 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1c(F)cccc1Cl | -9.057 | 5.127 | 0.436 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c1F | -8.447 | 11.602 | 0.473 |
Cc1cnc(Nc2cc(NC(=O)c3c(N)cccc3F)ccn2)cn1 | -8.106 | 18.933 | 0.458 |
O=C(Nc1cc(Nc2ncccn2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -8.684 | 10.701 | 0.47 |
COc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -9.334 | -7.007 | 0.459 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -9.096 | 12.996 | 0.461 |
Cc1cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)c(F)cn2)nc(C2CC2)n1 | -8.967 | -6.999 | 0.501 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.185 | 6.331 | 0.449 |
Cc1ccccc1C(=O)Nc1ccnc(Nc2ncc(F)cc2F)c1 | -8.265 | 10.393 | 0.458 |
Cc1ccnc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)c1 | -8.503 | 10.876 | 0.467 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1cccc(Cl)c1F | -9.068 | 9.708 | 0.466 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F | -8.591 | 5.339 | 0.477 |
N#CCC(=O)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1 | -8.962 | -6.23 | 0.435 |
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc(C2CC2)n1 | -8.75 | 1.999 | 0.5 |
O=C(CC1CC1)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1 | -8.698 | -0.967 | 0.451 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(C)=O)cc2Cl)c(F)cn1 | -9.527 | 8.999 | 0.506 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3nc(C)cc(C)n3)c2)c1 | -8.271 | 12.791 | 0.488 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3F)ccn2)nc(C2CC2)n1 | -8.619 | -1.007 | 0.486 |
O=C(Nc1ccnc(Nc2cccnn2)c1)c1c(F)cc(F)cc1F | -8.454 | -2.565 | 0.445 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.72 | 9.144 | 0.453 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1 | -8.421 | 6.706 | 0.473 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.676 | 4.791 | 0.467 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(C=O)cc3Cl)ccn2)on1 | -8.362 | -2.18 | 0.478 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c1 | -8.864 | 8.236 | 0.474 |