smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
float64 -2.88
2.31
|
|---|---|---|
CCCCNC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][C][N][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] | 0.223285 |
CCCN(CCC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][Ring1][P] | 0.147865 |
CCCCOC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][C][O][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] | -0.34364 |
CCN(CC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][Ring1][P] | -0.443771 |
CCCCS(=O)(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][Ring1][P] | -0.678135 |
CCCCn1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | [C][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][Ring1][P] | -1.487238 |
COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch2] | 0.098098 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | 0.345801 |
COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)c2cc(OC)ccc2O3)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][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][Ring2][Ring1][C][=C][Ring2][Ring1][N] | -0.21566 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=C][C][=C][Ring1][#C][O][Ring2][Ring1][=Branch2] | -0.278855 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3F)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch2] | -0.363557 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | -0.366305 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3F)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch2] | -0.456433 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(C)c3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.478431 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(C)cc3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.499025 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.539859 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][C][=C][Ring1][P][O][Ring2][Ring1][O] | -0.640629 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][F][=C][C][=C][Ring1][#C][O][Ring2][Ring1][=Branch2] | -0.689392 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.824622 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][C][=C][Ring1][P][O][Ring2][Ring1][O] | -0.836316 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3C)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.942014 |
CCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | [C][C][O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 1.56257 |
CC(C)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 1.397654 |
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)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][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 1.338793 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)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][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring2][=N] | 1.207891 |
CO/N=C(\C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)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][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 1.173876 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(c3ccccc3)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][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][=C][Ring2][Ring2][=Branch2] | 1.143106 |
CCS(=O)(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 1.065249 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(c3ccccc3)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][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring2][N] | 1.002567 |
CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S] | 0.904978 |
Cc1c(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O | [C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | 0.865397 |
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(c2ccccc2)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][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 0.853212 |
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(c3ccccc3)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][=N][/C][Branch1][C][C][=N][/O][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][P] | 0.145186 |
Cc1ccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O | [C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | -0.289441 |
Cc1ccc(N(c2ccccc2)S(C)(=O)=O)cc1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | -0.714536 |
N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 | [N][#C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | -0.032803 |
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1 | [C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][N][=N][Ring1][O][C][=C][Ring2][Ring1][=C] | 0.399733 |
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1 | [C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][Branch1][C][N][=N][Ring1][O][C][=C][Ring2][Ring1][=C] | 0.259194 |
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1 | [C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][N][C][C][C][O][C][Branch1][C][N][=N][Ring1][N][C][=C][Ring2][Ring1][#C] | 0.175956 |
CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 | [C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | -0.119862 |
C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | -0.142527 |
CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | -0.357991 |
CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | -0.474541 |
CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | -0.499025 |
CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | -0.574672 |
COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | -0.602165 |
CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | -0.667549 |
CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | -0.667549 |
Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1 | [N][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | -0.845127 |
CC(C)Oc1cc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O | [C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][#Branch1][C][N@H1+1][C][C][C@@][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][N][O] | 0.430503 |
CC(C)Oc1cccc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N@H1+1][C][C][C@@][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][N] | -0.595508 |
CC1CC2(CC[NH+]1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1 | [C][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 0.109839 |
CCOc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O | [C][C][O][C][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][N][O] | -0.371731 |
CC(C)Oc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | -0.397572 |
CC1CC2(CC[NH+]1Cc1ccc(O)c(Cl)c1)CN(C)S(=O)(=O)N2c1cccc(F)c1 | [C][C][C][C][Branch2][Ring1][Branch1][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | -0.464607 |
CCN1CC2(CC[NH+](Cc3cccc(OC(C)C)c3)C(C)C2)N(c2cccc(F)c2)S1(=O)=O | [C][C][N][C][C][Branch2][Ring1][S][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][Ring2][Ring1][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring2][Ring1][=N][=Branch1][C][=O][=O] | -0.484179 |
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C] | -0.581768 |
CC(=O)Nc1ccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N] | -0.912162 |
CCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | -1.039683 |
CC(C)COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | -1.09283 |
CC1CC2(CC[NH+]1Cc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1 | [C][C][C][C][Branch1][#C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | -1.294231 |
CCCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | -1.326542 |
COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | -1.797348 |
CO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C@H1][Branch1][C][O][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.366884 |
COCC(=O)NC(Cc1cc(F)cc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.710032 |
CC(O)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.541735 |
CC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.494863 |
COCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.461723 |
COCC(=O)NC(Cc1cccc(-c2nc(C)cs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.355353 |
CCOCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.355353 |
COCC(=O)NC(Cc1ccc(F)c(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.333456 |
CO[C@@H](C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.279932 |
COCC(=O)NC(Cc1cc(-c2nccs2)ccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.190436 |
COC(OC)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.180399 |
CCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.143106 |
CCOC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 1.022139 |
COCC(=O)NC(Cc1cccc(-c2nccs2)c1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][F][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C] | 0.541074 |
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | [C][C][N][C][=C][C][Branch2][Ring2][=Branch2][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@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 1.56257 |
C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | [C][C@H1][Branch2][Branch1][=Branch1][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 1.042975 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 1.245917 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][#Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 1.173876 |
COc1ccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring2][O] | 1.143106 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][=N][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 1.143106 |
COc1cccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O] | 0.984114 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 0.950099 |
COc1ccccc1N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1)S(C)(=O)=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Branch1][Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | 0.355891 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 0.223285 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 0.065238 |
CC(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1 | [C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S] | -0.397572 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Ring2][O][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -0.907078 |
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][NH2+1][C@H1][C][S][=Branch1][C][=O][C][C@@H1][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C@@H1][Ring2][Ring1][#Branch2][O][=C][Ring2][Ring2][Ring1] | 1.693472 |
COC[C@@H](Oc1cc(C[C@@H]2CS(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F | [C][O][C][C@@H1][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C@@H1][C][S][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F] | 1.469694 |
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(F)c(N)c(OC(CO)C(F)(F)F)c3)C2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][C][C][NH2+1][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][S][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][Ring2][Ring1][Branch2][O][=C][Ring2][Ring1][P] | 1.289026 |
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C] | 1.245916 |
COCC(Oc1cc(CC2CS(=O)CC([NH2+]C(C)c3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | [C][O][C][C][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch2][NH2+1][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | 1.173876 |
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccc3F)C2O)cc(F)c1N)C(F)(F)F | [C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][F][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | 1.173876 |
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)CO)c3)C2O)cc(F)c1N)C(F)(F)F | [C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][O][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F] | 1.115015 |
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)O)c3)C2O)cc(F)c1N)C(F)(F)F | [C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F] | 1.089174 |
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | [C][O][C][C][Branch2][Branch1][Ring2][O][C][=C][C][Branch2][Ring2][Ring1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][O][N][C][Branch1][C][F][Branch1][C][F][F] | 0.984114 |
COc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | [C][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N] | 0.788427 |