smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
float64 -2.88
2.31
|
|---|---|---|
CC1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][N][Branch1][C][F][F] | 0.61198 |
CC1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][Branch2][Branch1][C][F][F] | 0.56465 |
Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2] | 0.475463 |
CC1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring2][#Branch1][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=N][Branch1][C][F][F] | 0.405657 |
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1 | [C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Branch2] | 0.328869 |
CC1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][#Branch1][Branch1][C][F][F] | 0.082347 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P] | 1.469694 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(I)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=C][Ring2][Ring1][S] | 1.397654 |
CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1] | 1.143106 |
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][=C] | 0.223285 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P] | -0.783773 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OC)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][Branch2][/C][Branch1][C][C][=N][\O][C][=C][Ring2][Ring2][Branch1] | 1.917249 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Ring2][Ring2][Ring1] | 1.693472 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][Ring2][Ring2][Ring2] | 1.56257 |
CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1] | 1.469694 |
C=CCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1 | [C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][=C][Ring2][Ring2][=Branch2] | 1.173876 |
CCCN(CCC)C(=O)c1cc(CCO)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][C][C][O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1] | 1.173876 |
CCCN(CCC)C(=O)c1cc(CC(C)O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring2] | 1.022139 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P] | 0.950099 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)NC(C)=O)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][O][C][Branch1][C][C][N][C][Branch1][C][C][=O][=C][Ring2][Ring2][=Branch1] | 0.950099 |
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][S] | 0.808612 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N(C)S(C)(=O)=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C][=C][Ring2][Ring2][#Branch1] | 0.702973 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCC(C)C)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][/C][Branch1][C][C][=N][\O][C][C][Branch1][C][C][C][=C][Ring2][Ring2][Branch2] | 0.623511 |
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 | [C][C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1] | 0.600846 |
CO/N=C(\C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 | [C][O][/N][=C][Branch1][C][\C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1] | 0.59542 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][=C][Ring2][Ring2][Ring2] | 0.52338 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(C)S(C)(=O)=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][=N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S][=C][Ring2][Ring2][Branch2] | 0.519103 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)[NH3+])c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=Branch1][C][Branch1][C][C][NH3+1][=C][Ring2][Ring2][Ring1] | 0.36367 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(C)S(C)(=O)=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C][=C][Ring2][Ring2][#Branch1] | 0.361056 |
C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 | [C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch1] | 0.297457 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N(C)S(C)(=O)=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][=Branch1][Ring2][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][/C][Branch1][C][C][=N][\O][C][C][Branch1][C][C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring2][N] | 0.253546 |
CCCN(CCC)C(=O)c1cc(CC(COC)OC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][C][Branch1][Ring2][C][O][C][O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][#Branch1] | -0.536647 |
COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C] | 0.726321 |
COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C] | 1.173876 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N] | 1.173876 |
COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C] | 0.950099 |
COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] | 0.819197 |
CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=N][N] | 0.819197 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][Cl] | 0.760336 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | 0.726321 |
CCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC | [C][C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=C][Ring2][Ring1][#Branch2][O][C] | 0.654281 |
CCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC | [C][C][C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=C][Ring2][Ring1][#Branch2][O][C] | 0.654281 |
CCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC | [C][C][C][C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=C][Ring2][Ring1][#Branch2][O][C] | 0.654281 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1F | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][F] | 0.654281 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC(C)C | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][C] | 0.59542 |
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N] | 0.59542 |
CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=C][N] | 0.59542 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][O][C] | 0.464518 |
COc1ccc(C2(c3ccc(C)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C] | 0.345801 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C#N | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C][#N] | 0.299602 |
COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2] | -0.101754 |
COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C] | -0.125679 |
COc1ccc(C2(c3ccc(C#N)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N][C] | -0.163705 |
COc1ccc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)cn1 | [C][O][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2][C][=N][Ring2][Ring1][#C] | -0.278855 |
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C@][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N] | 0.891238 |
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C@][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.45048 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.841471 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring1][S][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N] | 0.841471 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.760336 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.734495 |
COc1ccc(F)c(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch2] | 0.59542 |
COc1cc(F)cc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch2] | 0.590083 |
COc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2] | 0.555012 |
CCOc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2] | 0.545653 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring1][S][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N] | 0.527713 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N] | 0.433748 |
CCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N] | 0.122023 |
CSc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2] | 0.03164 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccc4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N] | -0.058644 |
CC1(C)CC2(N=C(N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][=N] | -0.150098 |
COc1ccccc1-c1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O] | -0.484179 |
CC(C)Oc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch2] | -0.652571 |
COc1ccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch2] | -0.950053 |
Cc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.229446 |
CCSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][S][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.025795 |
CCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.062636 |
CCCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.087013 |
CCCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.16487 |
COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.171715 |
CSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.184985 |
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CC#N)c3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][=N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][=C][Ring1][#C][=C][C][Ring2][Ring1][=Branch2][=O] | -1.289563 |
CCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.327937 |
COCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][O][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.342892 |
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CCO)c3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][=N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][C][=C][Ring1][#C][=C][C][Ring2][Ring1][=Branch2][=O] | -1.345538 |
Cn1c(N)nc(C2CC2c2ccc(-c3ccccc3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O] | -1.359717 |
Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | -1.498918 |
CC(C)Oc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.600684 |
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(C(N)=O)c3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring1][#C][=C][C][Ring2][Ring1][=Branch2][=O] | -1.634161 |
CC(=O)Nc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -1.684466 |
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | -1.855775 |
CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cc(C#N)ccc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring2][Branch1] | 0.984114 |
CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P] | 0.45048 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1] | 1.271086 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(F)ccc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring2][Ring2] | 1.089174 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(Cl)ccc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring2][Ring2] | 0.819197 |
CCCCN(CCCC)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1] | 0.688296 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(F)cc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring2][Ring2] | 0.56465 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)[O-])ccc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring2][=Branch1] | 0.545653 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(C#N)cc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring2][Ring2][Branch1] | 0.371642 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(F)(F)F)ccc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring2][#Branch1] | 0.278766 |