Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)cc1 | -8.638 | 5.256 | 0.467 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c(F)c1 | -9.513 | -0.355 | 0.455 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1 | -8.046 | 13.684 | 0.449 |
COCCCNC(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccn1 | -8.525 | -7.379 | 0.475 |
Nc1c(Cl)cccc1C(=O)Nc1cc(Nc2ccccc2)ncc1F | -8.558 | 6.375 | 0.462 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CC2)c1 | -8.552 | 12.085 | 0.46 |
COc1ccc(C)c(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c1 | -9.086 | 7.643 | 0.482 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)C3CCOC3)c2)c(F)c1 | -8.02 | 14.729 | 0.466 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.561 | 12.685 | 0.451 |
O=C(Nc1ccnc(Nc2cc(CO)ccn2)c1)c1ccc(O)cc1 | -8.723 | 12.896 | 0.473 |
Nc1cccc(C(=O)Nc2cc(NC(=O)CC3CC3)ncc2F)c1Cl | -9.085 | 0.848 | 0.465 |
O=C(Nc1ccnc(NC(=O)C(F)F)c1)c1cccc(Cl)c1F | -8.404 | 5.056 | 0.437 |
O=C(Nc1cc(Nc2ccc(CO)cn2)ncc1F)c1c(Cl)cc(Cl)cc1Cl | -8.751 | 5.963 | 0.491 |
CC(=O)Nc1cc(NC(=O)c2c(C)cccc2N)ccn1 | -8.347 | 17.634 | 0.439 |
Nc1cccc(C(=O)Nc2cc(NC(=O)C3CC3Cl)ncc2F)c1Cl | -9.355 | -5.214 | 0.458 |
Nc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)C2CC2(F)F)ncc1F | -8.776 | 15.663 | 0.452 |
Nc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c1 | -9.486 | -6.36 | 0.467 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1 | -9.271 | 5.423 | 0.499 |
Cc1nccc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)n1 | -8.923 | 0.422 | 0.495 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cccc(Cl)c1F | -9.26 | 8.378 | 0.463 |
Nc1cccc(C(=O)Nc2ccnc(Nc3ncccn3)c2)c1F | -8.419 | 11.408 | 0.45 |
Cc1ccccc1C(=O)Nc1ccnc(Nc2ccnc(CO)n2)c1 | -8.767 | 0.018 | 0.473 |
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1 | -8.696 | 8.616 | 0.471 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1ccc(O)cc1 | -9.27 | 4.06 | 0.45 |
Cc1c(F)cccc1C(=O)Nc1ccnc(Nc2ccccc2)c1 | -8.088 | 3.605 | 0.453 |
Nc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cnccn3)c2)c(Cl)c1 | -8.587 | 7.772 | 0.465 |
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc(NC(C)C)n1 | -8.764 | -8.886 | 0.502 |
CCNC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2Cl)ccn1 | -8.205 | -2.943 | 0.452 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c(Cl)c1 | -8.865 | 8.737 | 0.502 |
COc1ccccc1C(=O)Nc1ccnc(Nc2cccc(N(C)C)n2)c1 | -8.082 | 6.784 | 0.495 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.392 | -0.55 | 0.467 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.249 | 8.426 | 0.456 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1ccc(F)cc1Cl | -9.004 | 4.838 | 0.464 |
O=C(Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1)NC1CC1 | -10.031 | -12.979 | 0.46 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1 | -8.64 | -6.257 | 0.482 |
CC(=O)c1cc(Cl)c(C(=O)Nc2cc(NC(=O)CO)ncc2F)c(Cl)c1 | -8.803 | 9.294 | 0.482 |
O=C(CSC(F)F)Nc1cc(NC(=O)c2cc(O)ccc2Cl)ccn1 | -9.459 | -0.036 | 0.466 |
Cc1cc(C)nc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)n1 | -8.598 | 8.447 | 0.488 |
COc1ccc(C(=O)Nc2ccnc(Nc3cc(C)nc(CO)n3)c2)c(Cl)c1 | -8.742 | 5.242 | 0.509 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccccc1Cl | -8.719 | 0.38 | 0.445 |
COC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(=O)C3CC3)cc2Cl)c(F)cn1 | -8.913 | 5.456 | 0.516 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)CC3CC3)c2)c1F | -8.348 | 10.609 | 0.456 |
Cn1ccc(Nc2cc(NC(=O)c3c(Cl)cc(N)cc3Cl)ccn2)n1 | -8.798 | 4.993 | 0.472 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(Cl)n1 | -8.414 | -10.626 | 0.467 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.644 | -15.097 | 0.477 |
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)Cc2ccccc2)c1 | -8.195 | 21.668 | 0.476 |
COc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c1 | -9.389 | 2.732 | 0.478 |
COC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1 | -8.557 | 11.523 | 0.439 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cccc(F)c2F)ccn1 | -8.578 | -5.272 | 0.467 |
C=Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)NC(C)C)c2)c(Cl)c1 | -8.684 | 3.604 | 0.487 |
Cn1ccc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)n1 | -9.026 | -6.252 | 0.456 |
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1ccc(F)cc1 | -8.528 | 12.075 | 0.455 |
COc1cccc(Cl)c1C(=O)Nc1ccnc(NC(=O)CC(C)C)c1 | -8.225 | 13.764 | 0.474 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c1C | -8.329 | 17.368 | 0.465 |
O=C(Nc1ccnc(NCC2CC2)c1)c1cccc(O)c1Cl | -8.205 | 17.056 | 0.44 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c1C | -8.391 | 12.174 | 0.48 |
Nc1ccc(C(=O)Nc2cc(NC(=O)C3COC3)ncc2F)c(Cl)c1 | -9.141 | -9.599 | 0.461 |
CC1(C(=O)Nc2cc(NC(=O)c3ccc(N)cc3F)c(F)cn2)CC1 | -8.286 | 3.159 | 0.459 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1c(F)cccc1Br | -8.464 | 4.31 | 0.45 |
Cc1cc(N)ccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -9.63 | -4.533 | 0.463 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(N)c3C)ccn2)c1 | -8.676 | 14.655 | 0.468 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)NC3CC3)ncc2F)c1 | -9.225 | -11.384 | 0.474 |
O=C(Nc1cc(Nc2cccc(=O)[nH]2)ncc1F)c1cc(F)ccc1Cl | -8.766 | -6.792 | 0.463 |
O=C(Nc1ccnc(Nc2cnccn2)c1)c1c(F)cccc1F | -8.265 | 1.035 | 0.442 |
Cc1ccnc(Nc2cc(NC(=O)c3cccc(Cl)c3C)c(F)cn2)c1 | -8.659 | 9.617 | 0.476 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1c(Cl)cccc1Br | -9.369 | 7.614 | 0.472 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1ccc(F)cc1F | -8.003 | 9.518 | 0.443 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1ccc(F)cc1 | -8.747 | 10.135 | 0.435 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2COC2)c1 | -8.379 | 14.605 | 0.451 |
O=C(Nc1ccnc(Nc2cncc(CO)n2)c1)c1ccc(Cl)cc1 | -8.121 | 15.628 | 0.475 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1c(Cl)cc(CF)cc1Cl | -8.839 | 9.547 | 0.48 |
Cc1nc(CO)cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)n1 | -9.304 | -3.963 | 0.485 |
O=C(CCO)Nc1cc(NC(=O)c2ccc(O)cc2Cl)ccn1 | -9.006 | 4.819 | 0.454 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(NC(=O)CCO)c1 | -9.06 | 13.006 | 0.456 |
NC(=O)c1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n1 | -8.264 | 6.783 | 0.486 |
CN(C)c1ccc(Nc2cc(NC(=O)c3ccc(Cl)cc3F)ccn2)nc1 | -8.096 | 12.062 | 0.489 |
COc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.855 | 10.805 | 0.476 |
CN(C)c1cccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)n1 | -8.629 | -4.901 | 0.489 |
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.448 | 14.752 | 0.462 |
CCc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(NC(C)CO)n1 | -10.265 | -10.535 | 0.522 |
COc1ccccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.536 | -5.974 | 0.471 |
COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -9.033 | -7.915 | 0.473 |
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)CF)c1 | -8.042 | 6.554 | 0.434 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2ccc(C(N)=O)cn2)c1 | -8.287 | 7.688 | 0.489 |
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2ncccn2)c1 | -8.258 | 17.263 | 0.461 |
O=C(CCO)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1 | -9.142 | 4.662 | 0.447 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)Nc3ccccn3)c2)c(Cl)c1 | -8.829 | 6.511 | 0.491 |
COC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)c(F)cn1 | -8.955 | 1.563 | 0.473 |
O=C(Nc1ccnc(Nc2ncc(F)cc2F)c1)c1c(F)cccc1F | -8.031 | 4.855 | 0.451 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cccc(CO)n2)c1 | -8.609 | 10.726 | 0.483 |
CC(C)C(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)c(F)cn1 | -9.546 | -7.458 | 0.456 |
Cc1cc(O)ccc1C(=O)Nc1cc(NC(=O)C2CCC2)ncc1F | -9.455 | -1.142 | 0.465 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1cc(Cl)ccc1Cl | -8.921 | -13.587 | 0.461 |
CC(C)CC(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccn1 | -8.081 | 5.689 | 0.455 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(Nc3ccc(C(N)=O)cn3)c2)c(Cl)c1 | -8.347 | 10.478 | 0.495 |
O=C(Nc1ccnc(NCC2CC2)c1)c1c(F)cc(F)cc1F | -8.379 | 14.079 | 0.428 |
Cc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)nc(CO)n1 | -9.431 | -3.795 | 0.483 |
O=C(Nc1cc(NC(=O)C(CO)CO)ncc1F)c1c(Cl)cccc1Cl | -9.48 | 4.968 | 0.472 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3C)c2)c1C | -8.253 | 11.786 | 0.477 |
CSCC(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -9.188 | -7.267 | 0.451 |