Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1 | -8.397 | 9.115 | 0.463 |
COc1ccc(C(=O)Nc2ccnc(Nc3cc(CO)ccn3)c2)cc1 | -8.494 | 10.244 | 0.479 |
Cc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C(C)C)nc(N)n3)c2)c1 | -8.658 | 2.873 | 0.498 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c(Cl)c1 | -9.201 | -2.278 | 0.477 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(NC(C)CO)n1 | -9.049 | -12.9 | 0.523 |
COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F | -8.966 | -7.774 | 0.475 |
Nc1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1 | -9.517 | 1.489 | 0.47 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)no1 | -9.272 | -19.045 | 0.454 |
COc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)CO)ncc1F | -8.797 | 2.046 | 0.457 |
COc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c1 | -8.127 | 5.686 | 0.45 |
Cc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c1 | -8.398 | 2.375 | 0.456 |
COc1ccnc(Nc2cc(NC(=O)c3ccc(Cl)cc3)c(F)cn2)c1 | -8.517 | 15.213 | 0.472 |
COc1cccc(C(=O)Nc2ccnc(Nc3ncccn3)c2)c1F | -8.327 | 11.236 | 0.469 |
Cc1cccc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)n1 | -8.001 | 5.05 | 0.468 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3c(C)cccc3F)ccn2)n1 | -8.576 | -6.239 | 0.468 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CC#N)c1 | -8.751 | 1.47 | 0.454 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c(C)c1 | -8.241 | 20.615 | 0.463 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2c(F)cccc2Br)ccn1 | -8.778 | 8.263 | 0.48 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(Cl)c1 | -9.245 | -2.261 | 0.473 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccc(N(C)C)cn2)c1 | -8.215 | 7.891 | 0.491 |
Cc1ccc(N)c(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1 | -8.923 | 15.769 | 0.459 |
COc1ccc(C)c(C(=O)Nc2ccnc(Nc3cc(C)ccn3)c2)c1 | -8.187 | 12.055 | 0.478 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.353 | 21.769 | 0.484 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1cc(Cl)ccc1F | -8.197 | -3.708 | 0.451 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccn2)C1 | -8.664 | -1.423 | 0.451 |
COc1ccnc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)c1 | -8.71 | -0.663 | 0.473 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c1 | -8.231 | 10.387 | 0.444 |
CN(C)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc1 | -8.131 | 2.658 | 0.493 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | -8.855 | 9.335 | 0.464 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1ccc(O)cc1Cl | -9.033 | -3.727 | 0.452 |
CC(O)Cn1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)cn1 | -9.195 | -0.3 | 0.494 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2(C)C)c1 | -8.206 | 7.695 | 0.47 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)ccn2)ncn1 | -8.321 | 8.369 | 0.479 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1c(Cl)cc(Cl)cc1Cl | -8.61 | 6.355 | 0.483 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c(Cl)c1 | -8.566 | 11.982 | 0.459 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1)NC1CC(O)C1 | -9.707 | -10.977 | 0.478 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.61 | 0.536 | 0.488 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1ccc(Cl)cc1 | -8.2 | 9.71 | 0.448 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | -8.559 | 5.152 | 0.484 |
CN(C)c1ccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc1 | -8.216 | 6.747 | 0.484 |
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -9.102 | 17.399 | 0.464 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)on1 | -9.467 | -11.529 | 0.458 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)nc1 | -8.536 | 0.695 | 0.514 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -9.314 | -5.419 | 0.479 |
O=C(Nc1ccnc(Nc2ncco2)c1)c1c(Cl)cccc1Cl | -8.088 | -5.225 | 0.447 |
CCc1nc(C)cc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)n1 | -8.171 | 5.008 | 0.488 |
Cc1ccc(Nc2cc(NC(=O)c3ccc(C)cc3C)ccn2)nc1 | -8.034 | 25.154 | 0.474 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1 | -8.722 | -1.04 | 0.481 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cc(C)no2)c1 | -8.436 | 0.34 | 0.465 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)ccn1 | -8.311 | 5.906 | 0.475 |
CCOC(=O)Nc1cc(NC(=O)c2c(C)cccc2C)ccn1 | -8.237 | 15.206 | 0.454 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)NC2CC(O)C2)c1 | -8.565 | 12.013 | 0.487 |
CNc1nc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)cc(C(C)C)n1 | -9.43 | -4.632 | 0.506 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cncc(C)n3)c2)c(Cl)c1 | -8.079 | 10.801 | 0.495 |
Cc1nccc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -8.922 | 2.145 | 0.469 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1 | -9.398 | 1.65 | 0.495 |
O=C(Nc1cc(Nc2cc(N3CCOCC3)ncn2)ncc1F)c1ccccc1Cl | -9.29 | -15.731 | 0.508 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cccnc2)c(F)cn1 | -8.253 | 7.791 | 0.442 |
COc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)c1 | -9.053 | -0.194 | 0.456 |
N#CCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1 | -8.662 | 4.154 | 0.44 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.429 | 3.534 | 0.471 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2ccccc2)ccn1 | -8.575 | 4.032 | 0.48 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2F)c(F)cn1 | -8.432 | 3.499 | 0.48 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c1N | -8.122 | 28.349 | 0.484 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)Oc3ccccc3)c2)c1Cl | -8.087 | 2.656 | 0.479 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c1N | -8.044 | 15.799 | 0.463 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1 | -9.401 | -5.974 | 0.448 |
CN(C)C(=O)c1cccc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -9.327 | -1.764 | 0.513 |
O=C(Nc1cc(NC(=O)c2ccc(F)cc2)c(F)cn1)NC1CCC1 | -8.699 | 5.535 | 0.456 |
CC(C)OC(=O)Nc1cc(NC(=O)c2cccc(N)c2Cl)ccn1 | -8.369 | 6.811 | 0.458 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(F)cc3Cl)c(F)cn2)C1 | -9.228 | -2.275 | 0.46 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1ccccc1Cl | -8.173 | -1.216 | 0.449 |
COc1cc(C)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.568 | 18.17 | 0.48 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)cc1 | -8.383 | 18.646 | 0.468 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc(N(C)C)n1 | -8.798 | -13.754 | 0.498 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1 | -8.8 | 0.571 | 0.486 |
Cc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)NC(C)C)ncc2F)c1 | -9.286 | -3.338 | 0.467 |
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)nc(NC2CC2)n1 | -8.938 | -13.758 | 0.506 |
Cc1cccc(Cl)c1C(=O)Nc1cc(Nc2cccc(N(C)C)n2)ncc1F | -8.859 | -2.601 | 0.494 |
Cc1ccnc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)c(F)cn2)c1 | -9.191 | -3.007 | 0.465 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1ccccc1Cl | -8.997 | 0.873 | 0.464 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cccc(O)c1 | -8.992 | 3.223 | 0.44 |
O=C(Nc1cc(NC(=O)c2ccccc2Cl)ccn1)NC1CC1 | -8.765 | -2.407 | 0.448 |
Cc1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n1 | -8.322 | 9.488 | 0.476 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)cc1 | -9.123 | 7.443 | 0.45 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1 | -8.328 | 10.669 | 0.446 |
CCNc1nc(CC)cc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)n1 | -8.798 | -8.692 | 0.506 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NCCCOC)c2)c(Cl)c1 | -8.309 | -3.905 | 0.509 |
CC(C)c1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)nc(N)n1 | -8.288 | 11.314 | 0.496 |
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc(N)n1 | -8.284 | 4.034 | 0.464 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(F)c1 | -9.118 | 5.965 | 0.465 |
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(=O)N(C)C)cc2Cl)c(F)cn1 | -8.755 | 3.446 | 0.516 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CCCC3)ncc2F)c1 | -8.52 | 12.837 | 0.46 |
O=C(Nc1ccnc(NC(=O)C2CCCCC2)c1)c1cccc(O)c1F | -8.028 | 10.325 | 0.475 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1cccc(O)c1Cl | -9.366 | 1.222 | 0.457 |
Cc1cc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)nc(CO)n1 | -8.831 | -5.457 | 0.482 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c(Cl)c1 | -8.438 | 4.66 | 0.469 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.274 | 8.672 | 0.486 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc1 | -8.505 | 6.001 | 0.479 |
Cc1cccc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)n1 | -8.382 | 3.164 | 0.469 |