Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
CCOC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -8.089 | 1.444 | 0.447 |
O=C(Nc1cc(Nc2ncccc2F)ncc1F)c1cc(Cl)ccc1Cl | -8.211 | 2.395 | 0.46 |
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1cc(O)ccc1Cl | -8.963 | 3.603 | 0.462 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.427 | 14.8 | 0.449 |
Cn1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)n1 | -8.543 | 10.715 | 0.455 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)c(Cl)c1 | -9.627 | 11.231 | 0.485 |
O=C(Nc1cc(Nc2ncccn2)ncc1F)c1cc(Cl)ccc1Cl | -8.645 | -1.874 | 0.458 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.14 | 5.969 | 0.471 |
CNc1nc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)cc(C(C)C)n1 | -8.57 | 0.193 | 0.504 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1 | -8.902 | 13.518 | 0.484 |
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.174 | -3.406 | 0.463 |
CN(C)c1cccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.405 | 5.749 | 0.487 |
COc1cccc(Cl)c1C(=O)Nc1cc(Nc2cc(C)ccn2)ncc1F | -8.578 | 6.737 | 0.478 |
CN(C)C(=O)c1ccc(Nc2cc(NC(=O)c3c(F)cccc3F)ccn2)nc1 | -8.583 | -9.696 | 0.504 |
COCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(F)cn1 | -8.853 | 0.674 | 0.458 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(N)cc2)c(F)cn1 | -8.792 | 12.46 | 0.464 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)CCO)c1 | -8.368 | 15.087 | 0.463 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1c(Cl)cccc1Br | -8.278 | 4.343 | 0.459 |
CCC(=O)Nc1cc(NC(=O)c2cccc(OC)c2F)ccn1 | -8.107 | 7.842 | 0.452 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(Nc3ccncc3)ncc2F)c(Cl)c1 | -8.667 | 9.588 | 0.499 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c1F | -8.165 | 11.576 | 0.462 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(Cl)cc(CO)cc1Cl | -9.395 | 11.139 | 0.491 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(F)c3F)ccn2)c1 | -8.276 | 7.664 | 0.457 |
CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccn1 | -8.008 | 9.194 | 0.442 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1cc(F)ccc1F | -8.813 | 3.267 | 0.452 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(CO)cn3)c2)c(Cl)c1 | -8.254 | 9.108 | 0.502 |
O=C(CO)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -8.148 | -2.828 | 0.441 |
Cc1cc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n(C)n1 | -8.726 | 4.382 | 0.475 |
Cc1cc(N)ccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.952 | 9.461 | 0.484 |
Cc1ccc(N)cc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.865 | 5.538 | 0.469 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1c(F)cccc1F | -9.417 | 1.113 | 0.458 |
CSCC(=O)Nc1cc(NC(=O)c2ccccc2F)ccn1 | -8.417 | 1.157 | 0.44 |
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.406 | 6.724 | 0.459 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1 | -8.887 | 9.736 | 0.483 |
Cc1c(O)cccc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.767 | 1.857 | 0.458 |
COc1ccccc1C(=O)Nc1ccnc(Nc2cccc(C(N)=O)n2)c1 | -9.306 | -0.684 | 0.485 |
COc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(Cl)c1 | -9.107 | 7.918 | 0.487 |
CCOC(=O)Nc1cc(NC(=O)c2ccc(N)cc2)ccn1 | -8.32 | 13.239 | 0.443 |
CN(C)c1nccc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)c(F)cn2)n1 | -8.45 | -7.042 | 0.497 |
O=C(CF)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -8.604 | 6.884 | 0.44 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1)Oc1ccccc1 | -8.992 | -11.804 | 0.475 |
CSCC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1 | -9.399 | -5.066 | 0.454 |
CNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(=O)C3CC3)cc2Cl)c(F)cn1 | -8.756 | 0.618 | 0.516 |
O=C(Nc1cc(NC(=O)c2ccccc2C(F)(F)F)ccn1)NC1CC1 | -8.579 | 2.87 | 0.464 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1cccc(O)c1 | -9.298 | 6.486 | 0.445 |
CC(C)C(=O)Nc1cc(NC(=O)c2cccc(N)c2F)ccn1 | -8.426 | 9.95 | 0.442 |
O=C(Nc1cc(Nc2cnccn2)ncc1F)c1cc(O)ccc1Cl | -9.354 | -5.794 | 0.455 |
CCOC(=O)c1ccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc1 | -8.532 | 1.243 | 0.502 |
Nc1ccc(C(=O)Nc2cc(Nc3cc(CO)ccn3)ncc2F)c(Cl)c1 | -10.168 | -8.171 | 0.477 |
O=C(Nc1cc(NC(=O)C2CCCO2)ncc1F)c1ccc(F)cc1 | -8.58 | 12.085 | 0.455 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cccc(O)c1F | -8.647 | 4.558 | 0.447 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)ccn1 | -8.247 | 15.897 | 0.491 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2cnc(N(C)C)cn2)c1 | -8.115 | 12.56 | 0.502 |
CC(=O)Nc1cc(NC(=O)c2cccc(N)c2C)ccn1 | -8.719 | 16.275 | 0.442 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)NC2CC(O)C2)c1 | -8.809 | 9.937 | 0.502 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1ccccc1F | -8.019 | 2.272 | 0.441 |
CCn1cc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)cn1 | -8.832 | 16.743 | 0.511 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)C1 | -9.039 | -3.077 | 0.463 |
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.669 | -1.107 | 0.451 |
Nc1cc(NC(=O)c2c(Cl)cc(NC(=O)C3CC3)cc2Cl)ccn1 | -8.243 | 29.039 | 0.506 |
COCC(=O)Nc1cc(NC(=O)c2c(F)cccc2OC)ccn1 | -8.603 | 4.803 | 0.459 |
Cc1nccc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)n1 | -8.712 | 1.404 | 0.47 |
Nc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC(=O)C2)ncc1F | -8.635 | 11.38 | 0.466 |
Nc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -8.813 | 21.125 | 0.466 |
O=C(Nc1cc(Nc2ncco2)ncc1F)c1ccccc1Cl | -8.901 | -8.828 | 0.439 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)C1 | -9.115 | -3.247 | 0.462 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.005 | 9.37 | 0.475 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)CF)c2)c1Cl | -8.455 | 3.948 | 0.441 |
O=C(CO)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1 | -9.031 | -8.328 | 0.444 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cccc(=O)[nH]3)c2)c(Cl)c1 | -8.155 | 9.598 | 0.481 |
Nc1cccc(C(=O)Nc2ccnc(Nc3cccnn3)c2)c1F | -8.853 | 3.893 | 0.446 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1cccc(O)c1 | -9.091 | 11.127 | 0.459 |
O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1cccc(F)c1Cl | -8.328 | 1.32 | 0.463 |
Cc1c(Cl)cccc1C(=O)Nc1ccnc(NCC2CC2)c1 | -8.007 | 23.074 | 0.441 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c(Cl)c1 | -9.848 | -8.489 | 0.472 |
O=C(CO)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.213 | 12.33 | 0.46 |
COc1ccc(Nc2cc(NC(=O)c3ccccc3N)ccn2)nc1 | -8.035 | 17.565 | 0.468 |
O=C(Nc1cc(NC(=O)C2CCC2)ncc1F)c1ccccc1F | -9.091 | 0.715 | 0.445 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1 | -8.452 | 7.678 | 0.457 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1cccc(O)c1Cl | -8.594 | 9.699 | 0.455 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c1F | -8.217 | 14.515 | 0.472 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3cccc(Cl)c3N)ccn2)n1 | -8.139 | 10.277 | 0.493 |
CNc1nc(Nc2cc(NC(=O)c3cc(Cl)ccc3C)ccn2)cc(C(C)C)n1 | -8.633 | 6.69 | 0.511 |
O=C(Nc1ccnc(Nc2cn[nH]c2)c1)c1ccccc1Cl | -8.213 | -1.205 | 0.438 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3N)ccn2)on1 | -8.152 | 0.223 | 0.46 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1F | -8.233 | 9.292 | 0.439 |
COCC(=O)Nc1cc(NC(=O)c2c(N)cccc2Cl)ccn1 | -8.059 | 13.247 | 0.45 |
O=C(CCO)Nc1cc(NC(=O)c2ccccc2F)ccn1 | -9.364 | 4.873 | 0.437 |
CCNC(=O)Nc1cc(NC(=O)c2cccc(C)c2Cl)ccn1 | -8.076 | 2.046 | 0.455 |
Nc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CCCCC3)ncc2F)c1 | -8.488 | 4.908 | 0.477 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cc(O)ccc2F)ccn1 | -8.75 | 7.227 | 0.455 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1cccc(O)c1 | -8.642 | 6.138 | 0.445 |
CC1CC1C(=O)Nc1cc(NC(=O)c2c(N)cccc2F)c(F)cn1 | -9.091 | 5.121 | 0.454 |
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c(Cl)c1 | -8.756 | -4.015 | 0.49 |
C=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)CF)ncc2F)c(Cl)c1 | -9.192 | 5.972 | 0.47 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1 | -8.125 | 16.139 | 0.467 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)cc1 | -8.541 | 13.271 | 0.452 |
Cc1cc(Cl)c(C(=O)Nc2cc(Nc3ncccn3)ncc2F)c(Cl)c1 | -8.801 | 18.508 | 0.471 |
CCNC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -8.37 | -0.113 | 0.446 |
CNC(=O)c1cccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1 | -8.299 | -2.821 | 0.494 |