Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1C | -8.723 | 17.942 | 0.477 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1cccc(O)c1F | -8.849 | 9.211 | 0.434 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.967 | -2.319 | 0.454 |
Nc1nc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)cc(C2CC2)n1 | -8.346 | 3.874 | 0.485 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(F)cccc3Br)ccn2)C1 | -8.825 | -1.129 | 0.457 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cccc(O)c2F)ccn1 | -8.915 | 3.013 | 0.474 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CCC3)c2)c1F | -8.412 | 7.971 | 0.449 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.545 | 14.636 | 0.452 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -8.815 | 11.475 | 0.474 |
CC(C)OC(=O)Nc1cc(NC(=O)c2ccccc2C(F)(F)F)ccn1 | -8.278 | 4.501 | 0.467 |
COc1c(C)cccc1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F | -8.724 | 9.24 | 0.479 |
COc1cc(Cl)ccc1C(=O)Nc1cc(Nc2ccccn2)ncc1F | -8.421 | -0.379 | 0.473 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCC3)c2)c(F)c1 | -8.936 | 8.676 | 0.452 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3ccc(Cl)cc3C)ccn2)n1 | -8.068 | 4.91 | 0.493 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)c(F)cn2)cn1 | -9.127 | 10.551 | 0.481 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(C)c1 | -8.753 | 4.156 | 0.475 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)COCc3ccccc3)c2)c1 | -8.96 | 3.162 | 0.52 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)Cc2ccccc2)ncc1F | -8.629 | 24.205 | 0.486 |
O=C(Nc1cc(Nc2ncccn2)ncc1F)c1c(F)cccc1Cl | -8.993 | 3.366 | 0.447 |
CCn1cc(Nc2cc(NC(=O)c3cccc(N)c3Cl)ccn2)cn1 | -8.921 | 11.102 | 0.477 |
Nc1ccc(C(=O)Nc2ccnc(Nc3nccs3)c2)c(Cl)c1 | -8.754 | 0.928 | 0.454 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)o1 | -8.501 | 7.404 | 0.482 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.284 | 3.349 | 0.445 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1cc(F)ccc1F | -9.332 | -6.279 | 0.439 |
O=C(Nc1cc(NC(=O)c2ccc(O)cc2)ccn1)Oc1ccccc1 | -8.413 | 5.897 | 0.471 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)c(F)cn2)nc1 | -8.914 | -1.249 | 0.478 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)c(F)cn1 | -9.285 | -1.062 | 0.454 |
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1)NC1CC(O)C1 | -9.819 | -3.245 | 0.482 |
COc1cccc(F)c1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.562 | 10.514 | 0.463 |
Nc1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)n1 | -8.781 | 7.013 | 0.46 |
CN(C)c1cccc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)n1 | -8.749 | 4.137 | 0.488 |
O=C(Nc1ccnc(Nc2cnccn2)c1)c1ccc(F)cc1Cl | -8.237 | 8.055 | 0.445 |
COc1ccc(Nc2cc(NC(=O)c3cccc(OC)c3F)ccn2)nc1 | -8.121 | 9.643 | 0.487 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)OC(C)C)c1 | -8.117 | 12.016 | 0.479 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c1F | -9.27 | 12.785 | 0.464 |
CCOC(=O)Nc1cc(NC(=O)c2c(C)cccc2Cl)ccn1 | -8.23 | 0.388 | 0.452 |
Cc1ccc(C(=O)Nc2ccnc(Nc3ncccn3)c2)c(C)c1 | -8.35 | 23.434 | 0.463 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(O)cc3)ccn2)C1 | -8.464 | 7.276 | 0.456 |
CSCC(=O)Nc1cc(NC(=O)c2cccc(F)c2F)ccn1 | -8.293 | 0.189 | 0.444 |
Cc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)CCO)c1 | -9.134 | 10.613 | 0.446 |
Nc1ccc(C(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)c(Cl)c1 | -8.819 | -0.577 | 0.522 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(N)c1 | -8.952 | 16.166 | 0.463 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1cccc(F)c1 | -8.579 | -8.499 | 0.492 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -8.685 | 1.419 | 0.5 |
CC(O)Cn1cc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)cn1 | -10.066 | -3.671 | 0.502 |
CNc1nc(Nc2cc(NC(=O)c3ccccc3)ccn2)cc(C(C)C)n1 | -8.512 | -4.193 | 0.5 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c1 | -9.291 | -1.827 | 0.495 |
COc1ccnc(Nc2cc(NC(=O)c3cccc(OC)c3F)ccn2)c1 | -8.122 | 11.109 | 0.48 |
CCc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3)ccn2)nc(NC)n1 | -8.31 | 11.64 | 0.496 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCC3)c2)c(Cl)c1 | -8.691 | 7.777 | 0.496 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.363 | 18.516 | 0.458 |
O=C(CCO)Nc1cc(NC(=O)c2c(Cl)cccc2Br)c(F)cn1 | -9.852 | 10.706 | 0.455 |
COCCCNC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.462 | -12.723 | 0.479 |
CC(=O)Nc1ccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc1C | -8.923 | -10.585 | 0.503 |
CC(C)NC(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.514 | 5.693 | 0.45 |
Cn1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)n1 | -8.1 | 8.43 | 0.452 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c1 | -8.293 | 10.931 | 0.445 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)CC(C)C)c1 | -8.581 | 15.784 | 0.475 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)ccn2)on1 | -8.414 | 1.361 | 0.475 |
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.27 | 10.939 | 0.463 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -9.01 | -2.337 | 0.478 |
CCNC(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -9.103 | -5.084 | 0.446 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)nc1 | -8.453 | 4.176 | 0.478 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)nc(Cl)n1 | -8.349 | -6.336 | 0.465 |
CCOC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1 | -9.148 | -5.906 | 0.449 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -9.157 | 7.787 | 0.471 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c(C)c1 | -8.6 | 16.442 | 0.511 |
COc1cc(Cl)c(C(=O)Nc2cc(Nc3ncccn3)ncc2F)c(Cl)c1 | -8.803 | 9.601 | 0.486 |
Nc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.149 | 11.601 | 0.442 |
O=C(Nc1ccnc(Nc2ccnc(CO)n2)c1)c1cccnc1 | -8.146 | -7.197 | 0.478 |
CC(=O)Nc1cc(NC(=O)c2cccc(N)c2F)ccn1 | -8.683 | 4.648 | 0.432 |
CNC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -8.74 | -5.673 | 0.436 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1 | -9.014 | -2.707 | 0.502 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -8.472 | 9.594 | 0.467 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1ccc(Cl)cc1 | -8.13 | 14.87 | 0.467 |
O=C(Nc1ccnc(Nc2ccnc(CO)n2)c1)c1cc(Cl)ccc1F | -8.707 | -1.616 | 0.476 |
O=C(Nc1cc(NC(=O)c2ccccc2F)c(F)cn1)NC1CC1 | -9.217 | 1.24 | 0.445 |
Cc1cc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)n(C)n1 | -8.398 | -6.047 | 0.471 |
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1c(F)cccc1F | -8.733 | -0.928 | 0.468 |
Cc1ccnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)n1 | -9.107 | 5.093 | 0.471 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)nc1 | -8.465 | -4.922 | 0.481 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)n1 | -8.283 | 15.289 | 0.485 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc(NC2CC2)n1 | -8.762 | -14.804 | 0.504 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1ccc(O)cc1Cl | -9.041 | -0.219 | 0.466 |
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc(N(C)C)n1 | -8.797 | -4.603 | 0.502 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccccc2)c(F)cn1 | -8.963 | 6.846 | 0.47 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccccc1 | -8.919 | 6.501 | 0.45 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.782 | 1.928 | 0.454 |
Nc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.486 | 15.001 | 0.461 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.689 | 11.04 | 0.477 |
O=C(Nc1cc(Nc2ncccn2)ncc1F)c1c(Cl)cccc1Br | -8.558 | 10.441 | 0.458 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ncc(F)cc2F)c1 | -8.536 | 17.003 | 0.463 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccc(C#N)c(C)n2)c1 | -8.484 | -2.414 | 0.485 |
CSCC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2Cl)ccn1 | -8.164 | 1.223 | 0.46 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1ccncc1 | -8.343 | 11.17 | 0.438 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)nc(C)n3)c2)c1 | -8.319 | 3.981 | 0.488 |
CCc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)nc(NC)n1 | -9.16 | 1.361 | 0.527 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1cc(F)ccc1Cl | -8.663 | -6.013 | 0.451 |
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c1 | -9.279 | -2.289 | 0.472 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1 | -8.513 | 2.799 | 0.478 |