Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c1 | -8.652 | 2.459 | 0.455 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3C)ccn2)nc(C)n1 | -8.088 | 13.27 | 0.484 |
CC(C)CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1 | -9.612 | 1.408 | 0.476 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2CCOC2)c1 | -8.201 | 12.752 | 0.467 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c1F | -8.354 | 10.873 | 0.49 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1c(Cl)cc(CF)cc1Cl | -8.385 | 9.722 | 0.498 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(N)c1 | -8.037 | 23.748 | 0.452 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2cccc(C(N)=O)n2)c1 | -8.663 | 7.405 | 0.492 |
O=C(Nc1cc(NC(=O)c2ccc(O)cc2F)ccn1)Oc1ccccc1 | -8.382 | -0.684 | 0.476 |
O=C(Nc1cc(NC(=O)C(CO)CO)ncc1F)c1ccccc1Cl | -9.164 | -0.278 | 0.467 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c(Cl)c1 | -8.756 | 20.11 | 0.501 |
O=C(CCO)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1 | -9.421 | 1.77 | 0.454 |
CC(O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c(Cl)c1 | -8.887 | 9.281 | 0.504 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1ccc(Cl)cc1 | -8.53 | 12.36 | 0.456 |
CCNC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -8.74 | -0.517 | 0.441 |
Cc1c(O)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2(C)C)c1 | -8.49 | 8.175 | 0.471 |
Cc1cncc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1 | -8.224 | 10.477 | 0.463 |
O=C(Nc1ccnc(Nc2cc(C3CC3)[nH]n2)c1)c1cccc(F)c1F | -8.144 | -5 | 0.464 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1ccc(F)cc1F | -8.878 | 9.17 | 0.458 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)nc(N2CC(O)C2)n1 | -8.941 | -6.53 | 0.516 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.679 | -5.902 | 0.48 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.713 | 10.123 | 0.459 |
O=C(CF)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1 | -8.205 | -0.646 | 0.428 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.201 | 9.892 | 0.456 |
Nc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)CF)c2)c1 | -8.42 | 4.235 | 0.438 |
COCCCNC(=O)Nc1cc(NC(=O)c2cc(OC)ccc2Cl)ccn1 | -8.474 | -0.087 | 0.504 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)NC(C)C)ncc1F | -9.475 | -1.546 | 0.464 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cccc(=O)[nH]3)c2)c(Cl)c1 | -8.31 | 6.78 | 0.476 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1c(F)cccc1Br | -8.709 | 4.128 | 0.463 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1 | -8.369 | 15.092 | 0.469 |
Cc1ccccc1C(=O)Nc1ccnc(Nc2cncc(N(C)C)n2)c1 | -8.149 | 8.973 | 0.491 |
Nc1ccccc1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1 | -8.331 | 11.518 | 0.439 |
CN(C)c1cccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1 | -9.267 | -6.274 | 0.487 |
CC(C)NC(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -9.376 | -1.46 | 0.46 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cccc(CO)n2)c1 | -8.738 | 10.226 | 0.489 |
O=C(Nc1ccnc(Nc2cccc(C(F)(F)F)n2)c1)c1ccc(O)cc1Cl | -8.673 | -9.663 | 0.482 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1ccc(Cl)cc1F | -8.42 | 10.556 | 0.464 |
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -9.135 | 11.002 | 0.463 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c1 | -9.306 | 6.335 | 0.441 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c1F | -8.755 | 6.33 | 0.464 |
Cc1c(N)cccc1C(=O)Nc1ccnc(NC(=O)Oc2ccccc2)c1 | -8.076 | 11.691 | 0.479 |
Cc1cc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)nc(C2CC2)n1 | -8.525 | -2.955 | 0.497 |
Cc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c1 | -8.856 | 8.247 | 0.466 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cccc(C)n3)c2)c(Cl)c1 | -8.308 | 12.726 | 0.477 |
Cc1cc(Nc2cc(NC(=O)c3ccncc3)ccn2)nc(NCC2CC2)n1 | -8.379 | -8.288 | 0.509 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1ccc(O)cc1F | -9.094 | -0.105 | 0.447 |
O=C(CF)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.54 | -3.711 | 0.436 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CCCCC3)ncc2F)c(F)c1 | -9.3 | 1.239 | 0.482 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1 | -8.696 | -1.563 | 0.485 |
O=C(Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1)NC1CC1 | -8.968 | -2.476 | 0.451 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3)ccn2)nc(C)n1 | -8.028 | 6.956 | 0.458 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3F)ccn2)nc(C2CC2)n1 | -8.511 | -4.12 | 0.482 |
COc1ccc(C(=O)Nc2ccnc(Nc3ccccn3)c2)c(Cl)c1 | -8.189 | 10.919 | 0.471 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3cc(Cl)ccc3C)ccn2)n1 | -8.447 | 7.419 | 0.493 |
Nc1ccc(C(=O)Nc2ccnc(Nc3nncs3)c2)c(Cl)c1 | -8.602 | -6.555 | 0.449 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)c(F)cn1 | -8.845 | 5.342 | 0.46 |
Nc1cccc(C(=O)Nc2cc(Nc3ccccc3)ncc2F)c1Cl | -9.204 | -2.93 | 0.459 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c1 | -8.683 | 15.152 | 0.448 |
Cc1cc(Nc2cc(NC(=O)c3ccc(F)cc3)ccn2)nc(NC2CC2)n1 | -8.699 | -3.669 | 0.497 |
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.687 | 9.369 | 0.477 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3ccc(F)cc3)ccn2)n1 | -9.461 | 8.758 | 0.469 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)CC2CC2)ncc1F | -8.388 | 5.75 | 0.478 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1 | -8.751 | 9.262 | 0.474 |
O=C(Nc1cc(Nc2cnccn2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -8.429 | 8.963 | 0.467 |
O=C(Nc1ccnc(NC(=O)C2CCCCC2)c1)c1c(F)cc(F)cc1F | -8.641 | 10.095 | 0.472 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1N | -8.747 | 20.264 | 0.457 |
O=C(Nc1ccnc(Nc2ncco2)c1)c1cccc(Cl)c1F | -8.123 | 1.399 | 0.44 |
N#Cc1ccc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)nc1 | -8.164 | -6.088 | 0.468 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1 | -8.083 | 1.378 | 0.45 |
Nc1cccc(C(=O)Nc2ccnc(Nc3cc(C4CC4)[nH]n3)c2)c1 | -8.078 | 2.697 | 0.47 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -9.144 | 3.692 | 0.461 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -9.013 | -2.489 | 0.488 |
CCC(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1 | -8.159 | 3.66 | 0.43 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1ccc(Cl)cc1F | -8.71 | 18.444 | 0.464 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.065 | 7.522 | 0.456 |
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1ccc(Cl)cc1Cl | -8.324 | 5.724 | 0.45 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c(Cl)c1 | -8.667 | 10.001 | 0.466 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c(Cl)c1 | -9.197 | -3.262 | 0.474 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cc(N)ccc2F)c(F)cn1 | -8.564 | 7.158 | 0.467 |
Nc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c1 | -8.581 | 6.083 | 0.438 |
O=C(Nc1ccnc(Nc2nccs2)c1)c1ccc(O)cc1Cl | -8.309 | -5.181 | 0.45 |
O=C(Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1)NC1CCC1 | -9.31 | -5.181 | 0.468 |
Cc1cc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)nc(C)n1 | -8.399 | -7.5 | 0.478 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3ccc(Cl)cc3)ccn2)n1 | -8.589 | 11.913 | 0.484 |
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)NC(C)C)c1 | -8.669 | 5.007 | 0.467 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(Nc2ccncc2)c1 | -8.221 | 7.802 | 0.461 |
Nc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)CCO)c1 | -8.938 | 16.891 | 0.452 |
Cc1ccccc1C(=O)Nc1ccnc(Nc2cnc(N(C)C)cn2)c1 | -8.292 | 7.899 | 0.488 |
Cc1nccc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)n1 | -9.212 | -1.235 | 0.471 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1 | -8.753 | 6.915 | 0.48 |
O=C(CCO)Nc1cc(NC(=O)c2ccccc2Cl)ccn1 | -8.895 | 5.191 | 0.443 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1 | -8.823 | 4.036 | 0.473 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c1Cl | -8.646 | 10.999 | 0.456 |
O=C(Nc1ccnc(Nc2cc(C3CC3)[nH]n2)c1)c1cc(F)ccc1F | -8.12 | -4.422 | 0.46 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cnccn3)c2)cc1 | -8.308 | 15.98 | 0.446 |
Nc1cccc(C(=O)Nc2ccnc(Nc3ncccn3)c2)c1Cl | -8.147 | 16.424 | 0.458 |
Cc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.833 | 2.252 | 0.466 |
Cc1cnc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)o1 | -8.05 | -0.961 | 0.455 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1ccc(F)cc1 | -8.215 | 16.233 | 0.457 |
Cc1nc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)cc(N(C)C)n1 | -9.059 | -3.093 | 0.503 |