Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccccc2)c(F)cn1 | -8.247 | 13.748 | 0.455 |
Nc1nc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)cc(C2CC2)n1 | -8.543 | -6.082 | 0.48 |
CSCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2N)ccn1 | -8.006 | 16.406 | 0.456 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3N)ccn2)nc(NC2CC2)n1 | -8.842 | -2.046 | 0.513 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1cccc(Cl)c1F | -9.255 | 5.967 | 0.448 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)cn1 | -8.251 | 11.092 | 0.462 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(Nc2ncccn2)ncc1F | -8.449 | 3.437 | 0.458 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)nc1 | -8.936 | -1.125 | 0.499 |
COc1ccc(C)c(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c1 | -8.747 | 10.349 | 0.479 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.47 | 9.066 | 0.469 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.397 | 12.186 | 0.46 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -8.612 | 11.117 | 0.479 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1cc(Cl)ccc1Cl | -8.304 | 7.427 | 0.465 |
Cc1cc(Cl)c(C(=O)Nc2cc(Nc3ccc(C(N)=O)cn3)ncc2F)c(Cl)c1 | -9.148 | 6.758 | 0.5 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1ccc(Cl)cc1F | -9.263 | 1.308 | 0.467 |
CN(C)c1cccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.565 | 9.34 | 0.489 |
CC(=O)Nc1cc(NC(=O)c2ccccc2F)ccn1 | -8.487 | 6.017 | 0.425 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c(Cl)c1 | -9.19 | 12.557 | 0.498 |
COC(=O)c1ccnc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)c1 | -8.451 | -2.005 | 0.486 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1 | -9.03 | -7.987 | 0.506 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1ccc(O)cc1 | -8.592 | 19.083 | 0.452 |
COc1cccc(Cl)c1C(=O)Nc1cc(Nc2cc(CO)ccn2)ncc1F | -9.23 | 2.349 | 0.483 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -8.556 | 1.136 | 0.478 |
Cc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -8.516 | 7.316 | 0.458 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -8.985 | 7.405 | 0.491 |
O=C(Nc1cc(Nc2cn[nH]c2)ncc1F)c1c(Cl)cccc1Cl | -9.336 | -5.208 | 0.448 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(CO)cn3)c2)c1 | -8.4 | 5.491 | 0.477 |
CC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)ccn1 | -8.223 | 17.958 | 0.438 |
CC(C)OC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2N)c(F)cn1 | -8.646 | 9.201 | 0.461 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1 | -8.921 | 9.908 | 0.465 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -9.479 | -0.43 | 0.482 |
CCc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc(N)n1 | -8.88 | -1.571 | 0.487 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1ccc(Cl)cc1Cl | -8.193 | 7.3 | 0.465 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -8.601 | 0.724 | 0.473 |
O=C(Nc1ccnc(Nc2ccccc2)c1)c1cccc(O)c1Cl | -9.038 | 7.546 | 0.453 |
CC(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1 | -8.414 | -0.355 | 0.429 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccncc2)c(F)cn1 | -8.3 | 6.471 | 0.441 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1c(Cl)cccc1Cl | -8.754 | 0.94 | 0.479 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(Cl)c1 | -9.133 | 8.762 | 0.472 |
N#Cc1ccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc1 | -9.197 | 1.949 | 0.471 |
O=C(Nc1cc(NCC2CC2)ncc1F)c1c(Cl)cccc1Cl | -8.748 | 8.168 | 0.439 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c(C)c1 | -8.842 | 6.251 | 0.486 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc1 | -8.035 | 11.684 | 0.458 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CF)c1 | -8.122 | 12.132 | 0.44 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3nncs3)c2)c1 | -8.02 | 1.917 | 0.463 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)ncn1 | -9.347 | -8.766 | 0.458 |
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)ccn1 | -9.061 | 1.636 | 0.465 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1ccccc1F | -8.72 | -7.472 | 0.493 |
Cc1cccc(F)c1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -9.198 | 2.645 | 0.461 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.813 | 11.159 | 0.473 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c1C | -8.894 | 14.503 | 0.503 |
CNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)ccn1 | -8.545 | 4.154 | 0.456 |
O=C(Nc1cc(NC(=O)c2ccc(O)cc2F)ccn1)NC1CC1 | -8.814 | -0.212 | 0.455 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -8.654 | 11.998 | 0.473 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)OC)c2)c(Cl)c1 | -8.206 | -0.45 | 0.466 |
COc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c1 | -8.868 | -2.141 | 0.471 |
COc1ccc(Nc2cc(NC(=O)c3c(F)cccc3OC)ccn2)nc1 | -8.507 | 7.166 | 0.482 |
COC(=O)Nc1cc(NC(=O)c2cccc(O)c2Cl)ccn1 | -8.206 | -5.46 | 0.442 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2N)c(F)cn1 | -8.698 | 11.619 | 0.458 |
CNC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)c(F)cn1 | -8.866 | 8.605 | 0.448 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1cc(O)ccc1F | -9.235 | 1.82 | 0.465 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccncn2)c1 | -8.087 | 5.051 | 0.455 |
O=C(Nc1ccnc(Nc2cn[nH]c2)c1)c1ccc(Cl)cc1F | -8.464 | 4.44 | 0.444 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccc(Cl)cc1Cl | -8.632 | 4.026 | 0.471 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(Cl)cc(Cl)cc1Cl | -8.699 | -2.286 | 0.465 |
Cc1ccc(C)c(C(=O)Nc2ccnc(NC(=O)COCc3ccccc3)c2)c1 | -8.572 | 7.991 | 0.51 |
Cc1coc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.029 | -1.152 | 0.454 |
CNC(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1 | -8.554 | -0.059 | 0.442 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2CNC(C)=O)ncc1F | -8.914 | 11.245 | 0.513 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)nc1 | -9.001 | -4.707 | 0.484 |
COc1ccccc1C(=O)Nc1ccnc(Nc2ccnc(C)n2)c1 | -8.19 | 13.727 | 0.472 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2cccc(O)c2F)c(F)cn1 | -9.554 | 0.127 | 0.456 |
CNC(=O)Nc1cc(NC(=O)c2cccc(N)c2F)ccn1 | -8.55 | 1.576 | 0.433 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(F)cccc1F | -8.782 | -1.437 | 0.432 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2)ccn1 | -8.004 | 9.901 | 0.455 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(Nc3ccncn3)ncc2F)c(Cl)c1 | -9.129 | 2.574 | 0.511 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1 | -8.254 | 8.781 | 0.466 |
CCNc1nc(CC)cc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)n1 | -9.757 | -13.97 | 0.527 |
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)C2CC2(C)C)c1 | -8.481 | 8.646 | 0.47 |
Cc1ccnc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)c1 | -8.335 | 1.429 | 0.467 |
CNC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2OC)ccn1 | -8.119 | 11.728 | 0.457 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c1F | -9.109 | 13.251 | 0.479 |
CC(C)CC(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -9.201 | 1.316 | 0.46 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)CC#N)c1 | -8.853 | 11.302 | 0.453 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(Nc2ccnc(CO)n2)c1 | -8.41 | 3.17 | 0.498 |
Cc1nc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)cc(=O)[nH]1 | -8.355 | -0.117 | 0.503 |
COc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c1 | -8.246 | 10.685 | 0.474 |
CSCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2N)c(F)cn1 | -8.575 | 12.798 | 0.458 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccc(Cl)cc1 | -8.184 | 15.442 | 0.46 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1 | -9.424 | 11.125 | 0.484 |
O=C(Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1)NC1CCC1 | -9.036 | -5.496 | 0.465 |
O=C(Nc1cc(Nc2ccc(CO)cn2)ncc1F)c1cc(F)ccc1Cl | -8.879 | -5.308 | 0.472 |
CN(C)c1cncc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.009 | 1.114 | 0.485 |
CCC(=O)Nc1cc(NC(=O)c2c(F)cccc2OC)ccn1 | -8.536 | 8.569 | 0.45 |
O=C(Nc1ccnc(Nc2cccc(CO)n2)c1)c1cc(Cl)ccc1F | -9.042 | 0.786 | 0.474 |
COc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F | -8.943 | -17.617 | 0.47 |
O=C(Nc1cc(Nc2ccc(CO)cn2)ncc1F)c1ccccc1Cl | -9.038 | -3.589 | 0.469 |
O=C(Nc1cc(NC(=O)c2cccc(O)c2F)ccn1)Oc1ccccc1 | -8.461 | 1.043 | 0.473 |
Cc1cc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)nc(C(C)C)n1 | -9.142 | 4.773 | 0.513 |
O=C(COCc1ccccc1)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.54 | 8.259 | 0.507 |