Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Nc1nc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)cc(C2CC2)n1 | -8.898 | -5.364 | 0.485 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -8.93 | -0.891 | 0.454 |
O=C(Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1)NC1CCC1 | -8.912 | 8.378 | 0.495 |
Cc1cncc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)n1 | -8.644 | 1.863 | 0.464 |
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -9.21 | 14.169 | 0.47 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2F)ccn1)NC1CCC1 | -8.47 | -3.049 | 0.457 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)ccn2)n1 | -8.835 | 1.104 | 0.502 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc(Cl)n1 | -8.261 | -9.388 | 0.467 |
COCCCNC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1 | -8.022 | -6.576 | 0.484 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(O)cc2F)c(F)cn1 | -9.352 | -1.141 | 0.456 |
O=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c(Cl)c1 | -8.477 | 8.807 | 0.481 |
Cc1cccc(F)c1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.625 | 10.351 | 0.45 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)CC#N)ncc1F | -9.921 | 0.792 | 0.45 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)ccn1 | -8.734 | 0.858 | 0.475 |
CN(C)c1ccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc1 | -8.768 | 12.408 | 0.498 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3cc(F)ccc3F)ccn2)n1 | -8.59 | -3.27 | 0.467 |
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2ccncc2)c(F)cn1 | -8.054 | 7.3 | 0.49 |
CC(O)Cn1cc(Nc2cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)ccn2)cn1 | -9.191 | -7.275 | 0.503 |
Cc1cc(O)ccc1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -9.31 | -3.971 | 0.465 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)CC#N)c2)c1C | -8.512 | 10.125 | 0.467 |
O=C(Nc1ccnc(NC(=O)C2CCOC2)c1)c1c(Cl)cccc1Cl | -8.082 | 1.074 | 0.465 |
Cc1nc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)cc(N(C)C)n1 | -9.046 | -0.264 | 0.503 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2c(F)ccc(F)c2Cl)ccn1 | -8.859 | -4.594 | 0.481 |
O=C(Nc1cc(Nc2ccncn2)ncc1F)c1cc(F)ccc1Cl | -8.808 | -14.106 | 0.452 |
CCOC(=O)Nc1cc(NC(=O)c2cccc(N)c2Cl)ccn1 | -8.164 | 6.848 | 0.453 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2Cl)c(F)cn1 | -8.327 | -0.424 | 0.47 |
O=C(Nc1ccnc(NC(=O)C(CO)CO)c1)c1ccc(F)cc1Cl | -8.31 | 7.723 | 0.467 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3(C)C)ncc2F)c1F | -8.747 | 13.002 | 0.484 |
O=C(CF)Nc1cc(NC(=O)c2cccc(Cl)c2)c(F)cn1 | -8.522 | 6.22 | 0.441 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)CC#N)c1 | -8.837 | 7.739 | 0.459 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)n1 | -9.728 | -13.528 | 0.487 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)cc1 | -8.812 | 11.536 | 0.464 |
CC(=O)c1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c(Cl)c1 | -8.243 | 14.445 | 0.501 |
Cc1ccc(Nc2cc(NC(=O)c3cccc(C)c3)ccn2)nc1 | -8.107 | 16.637 | 0.464 |
N#CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)ccn1 | -8.759 | 2.336 | 0.467 |
COc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.563 | 17.231 | 0.467 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1cccc(F)c1Cl | -8.092 | 7.008 | 0.45 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(Cl)c1 | -8.776 | 9.452 | 0.48 |
O=C(CCO)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccn1 | -8.792 | 7.703 | 0.458 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -9.385 | -8.412 | 0.475 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)NC2CC(O)C2)ncc1F | -8.778 | -1.673 | 0.497 |
Nc1cccc(Cl)c1C(=O)Nc1cc(Nc2nncs2)ncc1F | -8.737 | -6.594 | 0.448 |
O=C(Nc1cc(NC(=O)c2cccnc2)c(F)cn1)NC1CCC1 | -8.225 | 5.585 | 0.452 |
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.636 | 8.349 | 0.47 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c1 | -8.614 | 15.869 | 0.475 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(Nc2cnccn2)ncc1F | -8.132 | 14.979 | 0.456 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c1F | -8.388 | 14.081 | 0.476 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.366 | 12.577 | 0.474 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)C2CC2C)c1 | -8.716 | -0.539 | 0.461 |
N#CC1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1 | -9.021 | 13.24 | 0.473 |
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -8.31 | 9.409 | 0.476 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3C#N)c2)c1C | -8.575 | 6.592 | 0.468 |
Cc1cnc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1 | -8.754 | 1.831 | 0.461 |
O=C(CSC(F)F)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -8.64 | 3.789 | 0.464 |
Nc1ccc(C(=O)Nc2ccnc(Nc3cccnn3)c2)cc1 | -8.218 | 9.692 | 0.45 |
COc1ccc(C(=O)Nc2ccnc(Nc3cccc(OC)n3)c2)c(Cl)c1 | -8.018 | 14.364 | 0.492 |
COc1cc(C)ccc1C(=O)Nc1cc(NC(=O)C2CC2CO)ncc1F | -8.743 | 23.9 | 0.493 |
O=C(Nc1cc(NC(=O)C2CCCC2)ncc1F)c1cc(F)ccc1F | -8.888 | 2.48 | 0.46 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3ccc(C)cc3Cl)ccn2)c1 | -8.464 | 13.864 | 0.482 |
Nc1ccccc1C(=O)Nc1ccnc(NC(=O)C(F)F)c1 | -8.302 | 14.955 | 0.435 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c1Cl | -8.565 | 11.309 | 0.458 |
Cn1ccc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)n1 | -8.256 | -0.819 | 0.462 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(N2CCC2)n1 | -8.926 | -11.484 | 0.498 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)cc1 | -8.1 | 17.668 | 0.456 |
O=C(CC1CC1)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.013 | 12.666 | 0.482 |
Cc1c(F)cccc1C(=O)Nc1ccnc(Nc2cccnn2)c1 | -8.15 | 6.244 | 0.452 |
COc1ccnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)c1 | -8.594 | 0.019 | 0.475 |
Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CCC3)ncc2F)c(Cl)c1 | -9.265 | 8.095 | 0.489 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.157 | 12 | 0.464 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(C)cc2)c(F)cn1 | -8.895 | 18.599 | 0.503 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3)ccn2)nc(NC(C)C)n1 | -8.433 | 5.217 | 0.513 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2OC)ccn1 | -8.31 | 10.969 | 0.475 |
Cc1cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)nc(C)n1 | -8.445 | -2.725 | 0.477 |
O=C(Nc1cc(NC(=O)C(CO)CO)ncc1F)c1c(Cl)cccc1Br | -8.831 | 11.964 | 0.472 |
O=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)c(Cl)c1 | -8.966 | 9.747 | 0.489 |
Nc1cc(F)ccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1 | -8.494 | 16.099 | 0.461 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3(C)CC3)ncc2F)c(F)c1 | -8.293 | 10.255 | 0.46 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC(C)C)c2)c(Cl)c1 | -8.633 | 4.948 | 0.478 |
Cc1ccnc(Nc2cc(NC(=O)c3ccc(C)cc3Cl)c(F)cn2)c1 | -9.02 | 6.076 | 0.48 |
Cc1cc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)on1 | -8.432 | -1.631 | 0.459 |
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(O)cc3Cl)c(F)cn2)C1 | -9.469 | -7.668 | 0.468 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C=O)cc2Cl)c(F)cn1 | -8.868 | 4.676 | 0.485 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c(Cl)c1 | -9.647 | -4.15 | 0.503 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)NCc2ccccc2)ncc1F | -10.02 | 2.696 | 0.496 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1c(F)cccc1Cl | -9.158 | -8.834 | 0.448 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)CC3CC3)ncc2F)c(Cl)c1 | -9.522 | 14.409 | 0.511 |
COc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c(Cl)c1 | -9.132 | 7.943 | 0.489 |
O=C(Nc1ccnc(NC(=O)C2CC2Cl)c1)c1ccc(F)cc1Cl | -8.583 | 4.055 | 0.454 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)ccn1 | -8.764 | 11.856 | 0.481 |
CCn1cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)cn1 | -9.905 | -10.465 | 0.467 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)CF)ncc1F | -8.747 | 8.121 | 0.449 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1 | -8.161 | -4.456 | 0.472 |
CCn1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)cn1 | -9.369 | -4.384 | 0.466 |
Cc1cccc(N)c1C(=O)Nc1ccnc(Nc2cccc(N)n2)c1 | -8.51 | 20.106 | 0.466 |
Cc1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)c1 | -8.694 | 9.871 | 0.486 |
COc1ccnc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)c1 | -9.003 | 6.359 | 0.469 |
O=C(Nc1cc(NC(=O)c2cccc(F)c2F)c(F)cn1)NC1CC1 | -9.085 | 2.903 | 0.444 |
CNC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1 | -8.311 | 3.069 | 0.439 |
O=C(Nc1ccnc(Nc2ccccc2)c1)c1c(F)cccc1F | -8.591 | 1.263 | 0.443 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)c(F)cn1 | -9.744 | -4.523 | 0.471 |