Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
COC(=O)c1ccnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)c1 | -8.386 | 4.479 | 0.487 |
O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1ccccc1Cl | -8.655 | 3.316 | 0.448 |
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2nncs2)c1 | -8.123 | -0.537 | 0.454 |
CN(C)C(=O)c1cncc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)n1 | -8.66 | 3.318 | 0.506 |
Cc1nccc(Nc2cc(NC(=O)c3ccc(Cl)cc3Cl)c(F)cn2)n1 | -8.624 | -0.009 | 0.468 |
Cc1cc(N)ccc1C(=O)Nc1cc(NC(=O)C2CCCC2)ncc1F | -9.497 | -1.361 | 0.469 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2CO)c1 | -8.781 | 10.114 | 0.463 |
O=C(Nc1cc(Nc2ncco2)ncc1F)c1c(F)cccc1Cl | -9.025 | -8.213 | 0.44 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c(Cl)c1 | -8.453 | 10.313 | 0.484 |
Nc1nc(Nc2cc(NC(=O)c3cccc(F)c3Cl)ccn2)cc(C2CC2)n1 | -8.236 | -4.614 | 0.487 |
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(Nc2cccc(N(C)C)n2)c1 | -8.017 | 15.122 | 0.495 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c(C)c1 | -8.135 | 14.791 | 0.476 |
Nc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1 | -9.08 | 0.027 | 0.447 |
Nc1ccc(F)c(C(=O)Nc2ccnc(NC(=O)C3CCC3)c2)c1 | -8.568 | 8.597 | 0.451 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1cc(O)ccc1Cl | -9.185 | -2.092 | 0.452 |
CC1CC1C(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccn1 | -8.415 | 6.355 | 0.463 |
Nc1ccc(C(=O)Nc2ccnc(NC(=O)C3COC3)c2)c(Cl)c1 | -9.066 | 6.544 | 0.458 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c1C | -8.693 | 10.04 | 0.455 |
CC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2C)ccn1 | -8.27 | 13.682 | 0.439 |
COc1ccc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc1 | -8.184 | 12.629 | 0.469 |
COc1cc(Cl)cc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -8.719 | 11.663 | 0.485 |
Cc1ccc(C(=O)Nc2cc(Nc3cc(CO)ccn3)ncc2F)c(Cl)c1 | -9.692 | 3.074 | 0.484 |
O=C(Nc1cc(NC(=O)C2COC2)ncc1F)c1cccc(F)c1F | -8.991 | 4.175 | 0.446 |
O=C(NCc1ccccc1)Nc1cc(NC(=O)c2cc(Cl)ccc2F)c(F)cn1 | -9.356 | -2.901 | 0.496 |
C=Cc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(Cl)c1 | -9.542 | 4.092 | 0.489 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)no1 | -8.05 | -11.345 | 0.456 |
Cc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -8.578 | 9.05 | 0.47 |
Cc1nccc(Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)ccn2)n1 | -8.077 | 4.469 | 0.483 |
Nc1nc(Nc2cc(NC(=O)c3c(F)ccc(F)c3Cl)c(F)cn2)cc(C2CC2)n1 | -9.288 | -6.819 | 0.493 |
O=C(CO)Nc1cc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)ccn1 | -8.378 | 5.968 | 0.458 |
CCOC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1 | -9.337 | -0.195 | 0.463 |
CC(O)c1cc(Cl)c(C(=O)Nc2cc(NCC3CC3)ncc2F)c(Cl)c1 | -8.497 | 27.364 | 0.48 |
COCCCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)ccn1 | -8.421 | -6.721 | 0.512 |
Nc1c(Cl)cccc1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1 | -8.094 | 12.917 | 0.475 |
O=C(Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1)NC1CC(O)C1 | -9.285 | -5.18 | 0.471 |
O=C(Nc1ccnc(Nc2ncccn2)c1)c1c(Cl)cc(CO)cc1Cl | -8.51 | 17.268 | 0.481 |
CN(C)c1cncc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -8.879 | 6.452 | 0.489 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)Nc3ccccn3)c2)c1 | -8.261 | 7.998 | 0.485 |
CC(=O)N(C)c1ccc(Nc2cc(NC(=O)c3ccccc3)ccn2)nc1 | -8.125 | 7.385 | 0.496 |
Cc1ccccc1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F | -8.797 | -4.409 | 0.453 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cc(C)cc3Cl)ccn2)nc1 | -8.191 | 15.246 | 0.48 |
CC(=O)Nc1cc(Cl)c(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c(Cl)c1 | -8.615 | 12.697 | 0.507 |
Cc1c(Cl)cccc1C(=O)Nc1cc(NC(=O)Nc2cccnc2)ncc1F | -9.083 | -2.904 | 0.489 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2ccc(F)cc2)c(F)cn1 | -8.866 | 16.667 | 0.494 |
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cccnn3)c2)c1 | -8.091 | 3.345 | 0.466 |
COc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2(C)CC2)ncc1F | -8.103 | 1.293 | 0.467 |
O=C(Nc1cc(NC(=O)C2CC2(F)F)ncc1F)c1ccc(F)cc1 | -8.764 | 15.548 | 0.442 |
Cc1cc(F)ccc1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F | -9.113 | -3.428 | 0.465 |
CCC(=O)Nc1cc(NC(=O)c2c(F)cccc2Br)ccn1 | -8.631 | 1.939 | 0.441 |
Cc1cc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)nc(C2CC2)n1 | -9.162 | -6.738 | 0.502 |
CNC(=O)c1cccc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)n1 | -8.892 | 0.286 | 0.496 |
Cc1cccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)c1 | -8.119 | 10.527 | 0.455 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)NC3CC3)c2)cc1 | -8.031 | 10.684 | 0.468 |
O=C(Nc1ccnc(NC(=O)C2COC2)c1)c1c(F)cccc1Br | -8.69 | 0.661 | 0.45 |
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2cccc(Cl)c2)c(F)cn1 | -8.51 | 15.864 | 0.466 |
CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1 | -9.699 | -4.029 | 0.465 |
O=C(Nc1ccnc(NC(=O)C2CC2CO)c1)c1cccc(O)c1 | -8.903 | 6.192 | 0.456 |
Cc1cccc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)n1 | -8.44 | 3.449 | 0.464 |
Nc1cccc(C(=O)Nc2ccnc(Nc3cc(C4CC4)[nH]n3)c2)c1Cl | -8.23 | -1.449 | 0.473 |
Cc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1 | -8.026 | 6.591 | 0.457 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)no1 | -8.789 | 1.111 | 0.482 |
CNC(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)c(F)cn1 | -9.141 | -8.641 | 0.437 |
Cc1c(N)cccc1C(=O)Nc1ccnc(Nc2ccncn2)c1 | -8.168 | 7.86 | 0.457 |
CNC(=O)Nc1cc(NC(=O)c2c(F)cccc2Br)ccn1 | -8.789 | -6.703 | 0.439 |
O=C(Nc1ccnc(Nc2cccc(=O)[nH]2)c1)c1c(Cl)cc(CO)cc1Cl | -8.53 | 9.937 | 0.493 |
Cc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2cn[nH]c2)c1 | -8.296 | 4.385 | 0.451 |
Nc1cccc(Nc2cc(NC(=O)c3ccc(O)cc3Cl)ccn2)n1 | -8.857 | -0.05 | 0.465 |
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)CC2CC2)c1 | -8.125 | 14.876 | 0.473 |
Cc1cnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)cn1 | -8.774 | 5.524 | 0.471 |
O=C(Nc1cc(Nc2cc(CO)ccn2)ncc1F)c1cccc(F)c1Cl | -9.252 | -5.959 | 0.468 |
Nc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2(F)F)c1 | -8.589 | 17.194 | 0.441 |
CNC(=O)c1ccc(Nc2cc(NC(=O)c3ccccc3Cl)c(F)cn2)nc1 | -9.161 | -10.107 | 0.49 |
COc1ccc(C(=O)Nc2cc(Nc3cc(CO)ccn3)ncc2F)c(Cl)c1 | -9.622 | 5.378 | 0.495 |
CC(=O)NCC1CC1C(=O)Nc1cc(NC(=O)c2cc(F)ccc2C)ccn1 | -8.887 | 19.305 | 0.501 |
O=C(Nc1ccnc(NC(=O)C2CC2(F)F)c1)c1ccc(O)cc1 | -8.551 | 12.875 | 0.445 |
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CCOC3)c2)c1F | -8.127 | 12.038 | 0.459 |
CCc1cc(Nc2cc(NC(=O)c3cc(Cl)ccc3F)ccn2)nc(N)n1 | -8.292 | -0.226 | 0.48 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c1F | -8.318 | 7.258 | 0.455 |
COc1ccc(C(=O)Nc2ccnc(NC(C)=O)c2)c(F)c1 | -8.306 | 14.312 | 0.45 |
Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3Cl)c2)c(Cl)c1 | -8.486 | 12.197 | 0.472 |
Cc1ccc(C(=O)Nc2ccnc(Nc3ncc(C)cn3)c2)cc1 | -8.012 | 19.942 | 0.464 |
COc1cccc(C(=O)Nc2ccnc(NC(=O)C3CCCC3)c2)c1C | -8.223 | 15.979 | 0.491 |
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)ccn1 | -8.547 | 6.795 | 0.5 |
Cc1ccc(O)cc1C(=O)Nc1cc(NC(=O)C2CC2F)ncc1F | -9.853 | -4.811 | 0.454 |
Nc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccc3ccccc3n2)c1 | -8.3 | 8.611 | 0.487 |
Cc1cc(Nc2cc(NC(=O)c3ccccc3Cl)ccn2)nc(C2CC2)n1 | -8.834 | -3.46 | 0.49 |
COc1ccc(C(=O)Nc2ccnc(NC(=O)CSC(F)F)c2)c(Cl)c1 | -8.697 | 6.659 | 0.48 |
CC(C)C(=O)Nc1cc(NC(=O)c2c(F)cccc2Cl)ccn1 | -8.32 | 2.539 | 0.445 |
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1c(F)cccc1Cl | -9.158 | -10.183 | 0.459 |
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F | -9.171 | 6.032 | 0.468 |
O=C(Nc1cc(NC(=O)C2CC2F)ncc1F)c1cccc(O)c1 | -9.55 | 2.361 | 0.441 |
Cc1ccc(F)c(C(=O)Nc2cc(NC(=O)C3CC3CO)ncc2F)c1 | -9.017 | 6.43 | 0.468 |
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3F)ncc2F)c1C | -9.103 | 6.434 | 0.474 |
O=C(Nc1ccnc(Nc2ccncc2)c1)c1cccc(O)c1F | -8.041 | -2.401 | 0.45 |
CC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1 | -9.474 | 10.817 | 0.468 |
COc1ccc(Cl)c(C(=O)Nc2cc(Nc3ccccn3)ncc2F)c1 | -8.839 | -5.355 | 0.471 |
O=C(Nc1cc(Nc2ncccc2F)ncc1F)c1c(Cl)cccc1Cl | -8.198 | 10.024 | 0.456 |
Cc1c(O)cccc1C(=O)Nc1cc(NC(=O)C2CC2C)ncc1F | -9.312 | 3.95 | 0.464 |
O=C(Nc1ccnc(Nc2ccncn2)c1)c1ccccc1C(F)(F)F | -8.094 | 0.156 | 0.457 |
O=C(Nc1cc(NC(=O)C2CC2Cl)ncc1F)c1ccc(F)cc1Cl | -9.107 | 0.626 | 0.454 |