smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
float64 -2.88
2.31
|
|---|---|---|
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(CO)c3)C2O)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][P][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O] | -0.371731 |
CC(C)Oc1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P][O][=C][Ring2][Ring1][#Branch2] | -0.421497 |
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccccc3)C2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][O][=C][Ring2][Ring1][Branch2] | -0.468617 |
CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)cc3)C2O)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][S][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][S][O][=C][Ring2][Ring1][=Branch2] | -0.502632 |
CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=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][Ring1][O][=C][Ring2][Ring1][O] | -0.581768 |
COc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc1Br | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=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][Ring1][O][C][=C][Ring2][Ring1][O][Br] | -0.645275 |
O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cc(Cl)cc(Cl)c2)C1 | [O][=S][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][O][C][Branch1][P][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][O] | -0.776176 |
O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2ccccc2)C1 | [O][=S][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][O][C][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] | -1.665469 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S] | 0.674257 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NO)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring1][N][O][C][C][Ring2][Ring1][C] | 0.966658 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(O)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][C][O][C][C][Ring1][P] | 0.891238 |
CSC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | [C][S][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C] | 0.891238 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C(F)(F)F)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2] | 0.788427 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(CO)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring1][C][O][C][C][Ring2][Ring1][C] | 0.742881 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(F)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.6812 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)C)c2)CCCCC1 | [C][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][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][#C] | 0.674257 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][C][C][C][C][Ring1][P] | 0.660803 |
COc1cc(C(C)(C)C)cc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | [C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][C] | 0.514883 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(NS(C)(=O)=O)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][C][C][C][C][Ring2][Ring1][Branch1] | 0.453932 |
CONC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | [C][O][N][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C] | 0.430503 |
C=C(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | [C][=C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] | 0.430503 |
CCC(C)(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] | 0.345801 |
COC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | [C][O][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C] | 0.321876 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)=O)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1] | 0.278766 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C#N)c2)CCCCC1 | [C][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][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.266881 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(O)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.259194 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(Br)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.251686 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.240741 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(S(C)(=O)=O)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Ring2] | 0.190974 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NC=O)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring2][N][C][=O][C][C][Ring2][Ring1][Ring1] | 0.190974 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][I][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.171583 |
COC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C] | 0.147865 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(N(O)C(C)=O)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][Branch1][C][O][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Branch1] | 0.147865 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)CO)c2)CCCCC1 | [C][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][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.122023 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | 0.057013 |
CC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][C] | 0.026058 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C#N)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring1][C][#N][C][C][Ring2][Ring1][C] | -0.000492 |
C/C=C(\C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | [C][/C][=C][Branch1][C][\C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] | -0.000492 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NS(C)(=O)=O)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Branch1] | -0.017052 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N(C)C)c2)CCCCC1 | [C][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][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][#C] | -0.025024 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(I)c2)CCCCC1 | [C][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][Branch1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N] | -0.062173 |
CCc1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] | -0.193074 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(S(C)(=O)=O)c2)CCCCC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S] | -0.206815 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)C)c2)CCCCC1 | [C][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][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S] | -0.24484 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | -0.552399 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C#N)c2)CCCCC1 | [C][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][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][C][C][C][Ring1][=C] | -0.901912 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(Br)c(C(C)(C)C)c2)CCCCC1 | [C][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][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][C][C][C][Ring1][P] | -0.936447 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(CCO)CC1 | [C][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][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring2][Ring1][Ring1] | -1.056243 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccccc2)CCCCC1 | [C][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][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] | -1.056243 |
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][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] | 1.397654 |
CC(=O)NC(Cc1ccc(C)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][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] | 1.920494 |
CC(=O)NC(Cc1cccc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][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] | 1.917249 |
C#Cc1cc(F)cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | [C][#C][C][=C][C][Branch1][C][F][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][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][=C][Ring2][Ring2][Branch1] | 1.710032 |
CC(=O)NC(Cc1ccc(F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][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] | 1.693472 |
CC(=O)NC(Cc1ccc(F)c(OC(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=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] | 1.677721 |
CC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][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] | 1.634611 |
CC(=O)NC(Cc1ccc(F)c(C#N)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][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] | 1.634611 |
C#Cc1ccc(F)c(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | [C][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][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][=C][Ring2][Ring2][Branch1] | 1.573516 |
C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | [C][#C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][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][=C][Ring2][Ring2][Ring2] | 1.522162 |
CC(=O)NC(Cc1ccccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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] | 1.50371 |
COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F | [C][O][C][=C][C][=C][Branch2][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=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][C][=C][Ring2][Ring2][C][F] | 1.50371 |
C#Cc1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F | [C][#C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][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][=C][C][=C][Ring2][Ring2][Ring2][F] | 1.494863 |
CC(=O)NC(Cc1ccc(F)c(C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][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] | 1.469694 |
COc1cc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F | [C][O][C][=C][C][Branch2][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=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][=C][C][=C][Ring2][Ring2][C][F] | 1.431669 |
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)C)cc21 | [C][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][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Ring1][P] | 1.397654 |
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][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][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] | 1.349738 |
CC(=O)NC(Cc1ccc(F)cc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][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] | 1.312952 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][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][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] | 1.293672 |
CC(=O)NC(Cc1ccc(Cl)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][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] | 1.234032 |
CC(=O)NC(Cc1ccc(F)c(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=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 |
C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1F | [C][#C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][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][=C][Ring2][Ring2][Ring2][F] | 1.143106 |
CC(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=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] | 1.065249 |
CC#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | [C][C][#C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][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][=C][Ring2][Ring2][Ring2] | 1.042975 |
COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=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][C][=C][Ring2][Ring2][C][O][C] | 0.980546 |
CC(=O)NC(Cc1ccc(OC(F)F)c(OC(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][=C][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] | 0.767591 |
CC(=O)NC(Cc1ccc(C(F)(F)F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=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] | 0.695551 |
C#Cc1ccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1 | [C][#C][C][=C][C][=C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][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][C][=C][Ring2][Ring2][Ring2] | 0.674257 |
CCc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccccc1)NC(C)=O)CC1(CCC1)O2 | [C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][#Branch2] | 0.460951 |
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(Cl)cc21 | [C][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][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=C] | -0.29868 |
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncccc21 | [C][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][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | -0.850056 |
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 | [C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N] | 1.115015 |
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F | [C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring2][Ring1][=N][F] | 1.089174 |
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C@][Branch1][Ring1][C][F][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=N] | 0.966658 |
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F | [C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=Branch2][Branch1][C][F][F] | 0.904978 |
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F | [C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C@@H1][Ring2][Ring1][=Branch2][F] | 0.841471 |
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F | [C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring2][Ring1][=N][F] | 0.726321 |
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C@@][Branch1][Ring1][C][F][N][=C][Branch1][C][N][O][C][C][Ring1][=Branch2][Branch1][C][F][F][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][O] | 0.660803 |
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1 | [C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2] | 0.647866 |
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1 | [N][#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][=Branch1][C][Branch1][C][F][F][C][C][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2] | 0.629435 |
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C@@][Branch1][Ring1][C][F][N][=C][Branch1][C][N][O][C][C@@H1][Ring1][=Branch2][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2] | 0.514883 |
CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1 | [C][C][O][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] | 0.233645 |
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F | [C][C@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C@H1][Ring2][Ring1][=Branch2][F] | -0.044132 |
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1 | [C][C@@][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][Branch1][C][N][=N][Ring2][Ring1][=N] | -0.230996 |
Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(C2(C)N=C(N)OCC2(F)F)c1 | [C][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#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] | 1.002567 |
CC1(c2cc(NC(=O)c3ccc(Cl)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][Cl][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] | 0.865397 |
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=Branch2][Branch1][C][F][F] | 0.865397 |
C#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1 | [C][#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] | 0.798362 |
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1 | [C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][F][C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2] | 0.734495 |
CC1(c2cc(NC(=O)c3ccc(OC(F)(F)C(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring2][#Branch2][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][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][=C][Branch1][C][F][F] | 0.71057 |
COc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1 | [C][O][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] | 0.647888 |