Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.689 | -1.908 | 0.476 |
Nc1nc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)cc(C2CC2)n1 | -8.247 | -2.524 | 0.487 |
COc1cncc(Nc2cc(NC(=O)c3c(C)cccc3Cl)ccn2)n1 | -8.257 | 8.541 | 0.477 |
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F | -8.867 | -6.103 | 0.481 |
Cc1c(O)cccc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -9.332 | 8.31 | 0.473 |
COc1ccc(F)cc1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F | -8.326 | -3.338 | 0.467 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(Cl)cc(CO)cc1Cl | -8.704 | 8.501 | 0.48 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC(=O)C3)ncc2F)c1F | -8.799 | 4.452 | 0.478 |
Cc1cc(O)ccc1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -9.054 | 8.697 | 0.471 |
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1 | -8.949 | -7.374 | 0.476 |
CC(C)CC(=O)Nc1cc(NC(=O)c2c(F)cccc2F)ccn1 | -8.735 | 2.739 | 0.449 |
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc(N(C)C)n1 | -8.877 | -11.233 | 0.492 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1ccc(O)cc1F | -9.88 | -0.796 | 0.463 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)c(F)cn2)cn1 | -8.429 | 8.174 | 0.47 |
Cc1nc(Nc2cc(NC(=O)c3cccc(Cl)c3C)ccn2)ccc1C#N | -8.285 | 8.981 | 0.49 |
Nc1nc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)cc(C2CC2)n1 | -9.928 | -10.557 | 0.488 |
Cn1ccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1 | -8.347 | 10.566 | 0.461 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1ccc(F)cc1 | -8.947 | 7.847 | 0.441 |
CC(C)NC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -9.388 | -7.352 | 0.454 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2)c(F)cn1 | -8.621 | 9.092 | 0.461 |
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1)NC1CCC1 | -8.45 | -0.402 | 0.465 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1cc(O)ccc1Cl | -9.722 | -9.959 | 0.461 |
Nc1cccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccn2)n1 | -8.418 | 13.8 | 0.469 |
O=C(Nc1cc(NC(=O)C2CCOC2)ncc1F)c1c(Cl)cc(CO)cc1Cl | -9.062 | 13.115 | 0.494 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccccn2)ccn1 | -8.671 | 10.065 | 0.493 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(F)c1 | -9.105 | 9.452 | 0.473 |
CN(c1ccc(Nc2cc(NC(=O)c3c(F)cccc3Cl)ccn2)nc1)S(C)(=O)=O | -9.113 | -12.354 | 0.514 |
CC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2F)ccn1 | -8.328 | 5.051 | 0.435 |
O=C(CC1CC1)Nc1cc(NC(=O)c2ccccc2C(F)(F)F)ccn1 | -8.396 | 3.502 | 0.467 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1c(Cl)cccc1C(F)(F)F | -8.715 | 8.378 | 0.481 |
O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1)NC1CCC1 | -9.032 | -6.651 | 0.467 |
Cc1nc(Cl)cc(Nc2cc(NC(=O)c3c(F)cc(F)cc3F)ccn2)n1 | -8.888 | -0.743 | 0.468 |
Cc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -8.74 | 2.074 | 0.469 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)ccn1 | -8.376 | 4.142 | 0.469 |
O=C(Nc1ccnc(Nc2cccnn2)c1)c1cccc(O)c1 | -8.304 | 5.735 | 0.447 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1c(F)cccc1F | -8.959 | 0.384 | 0.444 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1c(F)cccc1F | -8.37 | -6.043 | 0.446 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(F)c1 | -9.259 | -4.045 | 0.475 |
Cc1c(N)cccc1C(=O)Nc1cc(NC(=O)C2CCCCC2)ncc1F | -8.697 | 14.871 | 0.485 |
O=C(Nc1ccnc(Nc2cnn(C3CCOCC3)c2)c1)c1cc(Cl)ccc1F | -8.657 | -8.352 | 0.498 |
Cc1cccc(C)c1C(=O)Nc1cc(NC(=O)C2CC2)ncc1F | -9.184 | 12.641 | 0.454 |
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2C(F)(F)F)ccn1)NC1CCC1 | -8.821 | 6.536 | 0.483 |
O=C(Nc1cc(NC(=O)C2CC2CO)ncc1F)c1c(F)cccc1Br | -9.649 | -2.553 | 0.465 |
Cc1ccc(C(=O)Nc2ccnc(Nc3cnn(C4CCOCC4)c3)c2)c(Cl)c1 | -8.611 | -3.226 | 0.515 |
COc1cc(Cl)ccc1C(=O)Nc1cc(Nc2cc(CO)ccn2)ncc1F | -8.584 | 18.14 | 0.491 |
O=C(Nc1ccnc(Nc2cccc(CO)n2)c1)c1ccncc1 | -8.022 | 5.948 | 0.464 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1cccnc1 | -8.216 | 8.203 | 0.44 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)c(F)cn1)c1ccon1 | -8.125 | -4.353 | 0.449 |
CNC(=O)Nc1cc(NC(=O)c2cccc(F)c2F)ccn1 | -8.219 | -6.844 | 0.43 |
COc1ccc(C(=O)Nc2cc(Nc3ccncc3)ncc2F)c(Cl)c1 | -8.758 | -2.121 | 0.475 |
O=C(CF)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccn1 | -8.294 | 8.255 | 0.455 |
CNc1nc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)cc(C(F)(F)F)n1 | -9.075 | 2.109 | 0.5 |
COc1ccc(C(=O)Nc2cc(NC(=O)Oc3ccccc3)ncc2F)c(Cl)c1 | -8.89 | -2.356 | 0.507 |
COc1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(C(C)O)cc3Cl)ccn2)c1 | -8.744 | 15.849 | 0.512 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC(O)C3)ncc2F)c1C | -9.316 | 10.211 | 0.488 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC(O)C3)c2)c1C | -8.317 | 11.795 | 0.473 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3(F)F)ncc2F)c1 | -8.617 | 14.388 | 0.459 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F | -8.697 | 9.583 | 0.478 |
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)C2CC2C#N)c1 | -8.507 | 4.933 | 0.472 |
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c(Cl)c1 | -9.414 | 1.959 | 0.488 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1ccc(F)cc1 | -8.046 | 19.241 | 0.443 |
CC(C)OC(=O)Nc1cc(NC(=O)c2ccccc2Cl)c(F)cn1 | -9.041 | -8.855 | 0.457 |
CN(C)c1cncc(Nc2cc(NC(=O)c3cccc(N)c3)ccn2)n1 | -8.281 | 9.636 | 0.48 |
O=C(Nc1cc(NC(=O)c2cc(O)ccc2Cl)c(F)cn1)NC1CCC1 | -9.953 | -11.445 | 0.466 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc1 | -8.374 | -3.91 | 0.497 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N3CCOCC3)cc2Cl)c(F)cn1 | -8.883 | 10.208 | 0.524 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2c(Cl)cccc2Br)ccn1 | -8.5 | -0.42 | 0.485 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C(C)O)cc2Cl)c(F)cn1 | -9.162 | 11.23 | 0.479 |
CCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(C)cc2Cl)ccn1 | -8.393 | 9.195 | 0.455 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1c(Cl)cccc1Br | -8.696 | 3.244 | 0.464 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3(F)F)c2)c1F | -8.317 | 8.199 | 0.461 |
CNc1nc(C)cc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1 | -8.872 | 1.638 | 0.484 |
O=C(Nc1cc(NC(=O)c2ccncc2)c(F)cn1)NC1CC1 | -8.308 | 4.256 | 0.442 |
Cc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2COC2)ncc1F | -8.787 | 5.745 | 0.454 |
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c(N)c1 | -8.859 | 15.971 | 0.469 |
COc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CCCO2)ncc1F | -8.639 | -11.178 | 0.476 |
COc1nccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)c(F)cn2)n1 | -8.609 | -1.222 | 0.476 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)n(C)n1 | -9.154 | -5.333 | 0.464 |
COc1ccc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C)ncc2F)c1 | -9.115 | -6.334 | 0.474 |
CCc1nc(C)cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.983 | -3.066 | 0.483 |
O=C(Nc1cc(NC(=O)C2CC(O)C2)ncc1F)c1cc(O)ccc1F | -10.09 | 2.856 | 0.461 |
C=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)NCC)ncc2F)c(Cl)c1 | -9.316 | 0.615 | 0.477 |
COc1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(C=O)cc3Cl)c(F)cn2)c1 | -8.539 | 16.476 | 0.496 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)NCc3ccccc3)c2)c1Cl | -9.178 | 4.444 | 0.494 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1 | -8.808 | -8.283 | 0.477 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1ccc(F)cc1Cl | -8.905 | -0.126 | 0.451 |
CC(C)OC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2F)ccn1 | -8.25 | 4.461 | 0.455 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | -9.489 | -0.475 | 0.45 |
CCC(=O)Nc1cc(NC(=O)c2c(F)cc(F)cc2F)ccn1 | -8.588 | 5.094 | 0.432 |
Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c(Cl)c1 | -8.686 | 11.908 | 0.466 |
Cc1cnc(Nc2cc(NC(=O)c3cccc(O)c3Cl)ccn2)nc1 | -8.292 | 9.693 | 0.47 |
Cc1cc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)nc(NC2CC2)n1 | -9.756 | -15.688 | 0.511 |
CN(C)c1nccc(Nc2cc(NC(=O)c3ccc(N)cc3Cl)ccn2)n1 | -8.778 | -4.564 | 0.492 |
O=C(Nc1cc(NC(=O)C2CC2)ncc1F)c1cccc(O)c1Cl | -9.302 | -2.886 | 0.445 |
CC1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2F)c(F)cn1 | -9.095 | 0.561 | 0.447 |
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1cccc(F)c1Cl | -8.467 | -7.862 | 0.454 |
Cc1cccc(C)c1C(=O)Nc1ccnc(Nc2cc(C3CC3)nc(N)n2)c1 | -8.603 | 8.297 | 0.494 |
COc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.281 | 8.988 | 0.483 |
O=C(Nc1cccnc1)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1 | -9.02 | -12.09 | 0.48 |
CNc1nc(Nc2cc(NC(=O)c3cc(OC)ccc3Cl)ccn2)cc(C(C)C)n1 | -8.93 | 3.631 | 0.52 |
Subsets and Splits