Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1ccc(Cl)cc1C(=O)Nc1cc(Nc2ccncn2)ncc1F | -8.421 | 8.076 | 0.454 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1cc(F)ccc1Cl | -8.075 | -6.279 | 0.453 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)cc1 | -8.289 | 6.722 | 0.459 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)CSC(F)F)c1 | -8.646 | 18.304 | 0.466 |
COc1ccc(C(=O)Nc2ccnc(Nc3cn[nH]c3)c2)c(Cl)c1 | -8.584 | 4.573 | 0.464 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)no3)c2)c1 | -8.653 | -8.74 | 0.464 |
COCCCNC(=O)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -9.066 | -5.93 | 0.486 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cncc(N(C)C)n2)c1 | -8.168 | 5.641 | 0.493 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c(F)c1 | -8.996 | 2.538 | 0.459 |
O=C(Nc1ccnc(Nc2ccnc(CO)n2)c1)c1c(F)cc(F)cc1F | -9.244 | -4.829 | 0.471 |
CCNc1nc(CC)cc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)n1 | -8.544 | -11.161 | 0.506 |
O=C(Nc1cc(NC(=O)C(F)F)ncc1F)c1ccc(Cl)cc1 | -8.592 | 17.297 | 0.438 |
COC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2C)c(F)cn1 | -8.451 | 6.608 | 0.448 |
COc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.188 | 12.866 | 0.454 |
COCC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.4 | -2.601 | 0.452 |
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC2F)c1 | -8.642 | 16.705 | 0.452 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1 | -8.704 | 5.4 | 0.463 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c(Cl)c1 | -8.768 | 5.135 | 0.469 |
Cc1cccc(N)c1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -9.027 | 20.835 | 0.459 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)Cc3ccccc3)ncc2F)c1 | -9.154 | -3.525 | 0.496 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccncc3)c2)c(Cl)c1 | -8.383 | 3.666 | 0.466 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)nc(N)n1 | -8.576 | -1.905 | 0.48 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1C | -8.171 | 14.295 | 0.477 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(=O)N(C)C)cc2Cl)c(F)cn1 | -8.336 | 2.943 | 0.504 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1c(Cl)cc(Cl)cc1Cl | -8.528 | 3.773 | 0.489 |
O=C(Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1)NC1CC1 | -8.964 | -8.234 | 0.456 |
Cc1c(N)cccc1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1 | -9.093 | 10.271 | 0.496 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1cc(F)ccc1Cl | -9.303 | -10.42 | 0.453 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2OC)c(F)cn1 | -8.777 | 8.243 | 0.459 |
COc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)c(Cl)c1 | -8.647 | 2.902 | 0.509 |
Nc1cccc(Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)ccn2)n1 | -8.205 | 11.344 | 0.482 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cc(C)ccc2F)c(F)cn1 | -9.768 | 2.316 | 0.502 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1 | -9.144 | 9.503 | 0.513 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC(O)C2)ncc1F | -8.551 | 8.767 | 0.483 |
CNC(=O)Nc1cc(NC(=O)c2ccccc2C(F)(F)F)ccn1 | -8.352 | -6.137 | 0.445 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc(N2CCC2)n1 | -9.182 | -14.803 | 0.499 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)ccn1 | -8.363 | 9.907 | 0.46 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1)Oc1ccccc1 | -8.107 | -3.511 | 0.465 |
COc1cc(C)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.418 | 21.1 | 0.478 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1ccncc1 | -8.092 | 10.768 | 0.467 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c(F)c1 | -8.329 | 9.732 | 0.468 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1cccc(F)c1Cl | -8.541 | -2.448 | 0.444 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2cnccn2)c1 | -8.033 | 12.708 | 0.467 |
NC(=O)c1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3)c(F)cn2)nc1 | -8.998 | 8.678 | 0.479 |
CC(O)Cn1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)cn1 | -10.069 | -6.979 | 0.483 |
O=C(Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1)NC1CC1 | -8.395 | 12.707 | 0.476 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2OC)ccn1 | -8.097 | 6.044 | 0.464 |
O=C(Nc1cc(Nc2cc(CO)ccn2)ncc1F)c1cc(Cl)ccc1F | -9.18 | 1.143 | 0.471 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c(F)c1 | -9.914 | -0.523 | 0.447 |
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.344 | 7.191 | 0.473 |
Cc1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)nc(N)n1 | -9.69 | -0.761 | 0.48 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccc(N)cc2)ccn1 | -8.47 | 13.417 | 0.457 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2N)c(F)cn1 | -8.379 | 18.758 | 0.476 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1 | -8.673 | 3.614 | 0.454 |
CC(C)OC(=O)Nc1cc(NC(=O)c2cc(N)ccc2Cl)c(F)cn1 | -9.195 | -7.275 | 0.456 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CCC3)c2)c1Cl | -8.72 | 5.353 | 0.472 |
O=C(Nc1ccnc(Nc2cccnn2)c1)c1ccccc1Cl | -8.39 | -3.874 | 0.447 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.333 | 8.281 | 0.487 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.525 | 14.361 | 0.452 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3)ncc2F)cc1 | -8.548 | 8.185 | 0.457 |
Cc1coc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1 | -8.59 | 14.453 | 0.49 |
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2(C)C)c1 | -8.742 | 15.379 | 0.474 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)n(C)n1 | -8.485 | 5.495 | 0.51 |
COc1nccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)n1 | -8.587 | -4.638 | 0.476 |
Cc1cccc(Cl)c1C(=O)Nc1cc(Nc2ccc(CO)cn2)ncc1F | -8.985 | 0.9 | 0.475 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(F)ccc(F)c1Cl | -8.191 | -3.753 | 0.45 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(N)ccc2F)ccn1 | -8.685 | 4.587 | 0.449 |
COc1ccc(Nc2cc(NC(=O)c3cc(F)ccc3F)ccn2)nc1 | -8.217 | 4.265 | 0.461 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1ccc(F)cc1Cl | -9.222 | -0.025 | 0.448 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)NCc2ccccc2)c1 | -8.793 | 5.36 | 0.484 |
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)Nc2cccnc2)c1 | -8.814 | 3.714 | 0.484 |
Cc1cccc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)c1 | -8.812 | 0.204 | 0.463 |
Cc1ccc(O)cc1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.909 | 5.99 | 0.448 |
O=C(Nc1cc(NC(=O)c2ccccn2)ccn1)NC1CC(O)C1 | -8.642 | 6.947 | 0.462 |
COc1cccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1 | -8.341 | 11.182 | 0.5 |
Cc1ccc(N)c(C(=O)Nc2cc(NC(=O)C3CC3(C)C)ncc2F)c1 | -8.609 | 21.815 | 0.473 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3CO)c2)c(F)c1 | -8.596 | 17.467 | 0.481 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.226 | 3.373 | 0.478 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1c(F)cccc1F | -8.517 | 8.196 | 0.441 |
CCC(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)c(F)cn1 | -8.997 | 1.074 | 0.446 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1c(Cl)cccc1Br | -8.384 | -3.178 | 0.463 |
O=C(CF)Nc1cc(NC(=O)c2ccc(F)cc2F)ccn1 | -8.161 | 9.086 | 0.433 |
O=C(CC1CC1)Nc1cc(NC(=O)c2cccc(O)c2)ccn1 | -8.527 | 9.912 | 0.454 |
O=C(Nc1ccnc(Nc2nncs2)c1)c1ccc(F)cc1Cl | -8.021 | -0.661 | 0.446 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1ccc(F)cc1 | -8.14 | 8.668 | 0.436 |
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cc(C)nc(C)n2)c1 | -8.076 | 13.577 | 0.497 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1cccc(F)c1F | -8.245 | 2.218 | 0.445 |
O=C(Nc1cc(Nc2cncc(CO)n2)ncc1F)c1cc(F)ccc1Cl | -9.376 | -2.795 | 0.477 |
CCNC(=O)Nc1cc(NC(=O)c2c(C)cccc2OC)ccn1 | -8.76 | 8.459 | 0.464 |
Cc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -9.386 | 9.338 | 0.47 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ncco3)c2)c(Cl)c1 | -8.566 | 3.302 | 0.454 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1 | -8.741 | 7.672 | 0.471 |
Nc1nc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)ccn2)cc(C2CC2)n1 | -8.793 | -13.63 | 0.487 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1c(F)cc(F)cc1F | -8.747 | 5.518 | 0.465 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(F)c1 | -9.329 | -0.481 | 0.444 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -8.984 | 3.012 | 0.468 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cccc(F)c1F | -8.906 | 12.742 | 0.457 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1ccc(Cl)cc1 | -8.65 | 13.888 | 0.468 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc1 | -9.235 | -9.323 | 0.504 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CC(O)C3)ncc2F)c1 | -9.375 | -10.421 | 0.491 |