smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
float64 -2.88
2.31
|
|---|---|---|
CC(C)COc1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O | [C][C][Branch1][C][C][C][O][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] | -0.04115 |
NC1=N[C@@]2(c3cccc(-c4cncc(Cl)c4)c3)CCCC[C@H]2O1 | [N][C][=N][C@@][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C@H1][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | -1.109678 |
NC1=NC2(c3cccc(-c4cccnc4F)c3)CCCCC2O1 | [N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | -1.553795 |
CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21 | [C][C][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -0.941093 |
CCC(CC(=O)N(C)CC1CCCCC1)n1c(N)nc2cc(Cl)ccc21 | [C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.226335 |
COc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=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][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | -0.805546 |
Cn1c(N)nc(C2CC2c2cccc(-c3ccccc3)c2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O] | -2.741248 |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1 | [C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][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@@H1][C][C][C][C@H1][Branch1][=C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][Ring1][=N] | -0.735255 |
CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C(NC(C)=O)C(C)C)C1 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][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][#C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][Ring1][=C] | -0.240829 |
COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][F] | -0.688384 |
COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | -0.874766 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1 | [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][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][#Branch2][C][C][Ring1][=N] | -0.069116 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(CC(C)(C)C)s2)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][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][#Branch2][C][C][Ring1][=N] | -0.468617 |
COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C@][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1] | -0.000492 |
COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1] | 0.109839 |
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2Br)C(=O)[O-])=[NH+]1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch2][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][=Branch1][C][=O][O-1][=NH1+1][Ring2][Ring1][Branch2] | 0.065238 |
CCCc1cscc1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | [C][C][C][C][=C][S][C][=C][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch2][N][C][=NH1+1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1] | -0.15329 |
COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | 0.206726 |
CN1C(=O)CC(C)(CCc2cccc(-c3ccccc3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][=Branch1][N] | -0.397572 |
NC1=[NH+][C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21 | [N][C][=NH1+1][C@][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][P] | 0.209971 |
NC1=[NH+]C(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 | [N][C][=NH1+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][#C] | 0.864157 |
O=C([C@@H]1C[NH2+]C[C@]12CCCc1ccccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1 | [O][=C][Branch2][Ring1][Branch1][C@@H1][C][NH2+1][C][C@][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.299602 |
O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1c1ccccc1 | [O][=C][Branch2][Ring1][Branch2][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.545653 |
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC3CCCCC3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | 0.527713 |
Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N(C)C3CCCCC3)cc2c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | -0.845127 |
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N] | 0.66746 |
CN1C(=O)C2(CC(C)(C)C(F)(F)c3ccc(-c4cncnc4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | -0.442261 |
C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C@@H1][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0.853212 |
CC(NC(=O)c1cc(COC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0.065238 |
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C | [C][C][N][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][C][=C][Ring2][Ring1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C] | 0.966658 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc2c1CCCS(=O)(=O)N2C | [C][C][N][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][Ring2][Ring1][S][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C] | 0.966658 |
COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2 | [C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C@H1][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][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch1] | 1.002567 |
CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][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][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch1] | 1.693472 |
CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2] | 1.245916 |
CC(C)CNC(=O)C([NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][C][O] | 0.878058 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CC[NH2+]2)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@H1][C][C@@H1][Branch1][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C] | 1.289026 |
C/C=C\C=C\C[C@H]1CC[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1 | [C][/C][=C][\C][=C][\C][C@H1][C][C][NH2+1][C@@H1][Branch2][Branch1][=Branch1][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][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][=C][Ring1][S][C][Ring2][Ring2][Branch1] | 1.065249 |
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1 | [N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | -2.881561 |
CCC(CC(=O)NCC1CCOCC1)n1c(N)nc2cc(Cl)ccc21 | [C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.542989 |
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC[NH+]1CCOCC1 | [N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] | -2.481664 |
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=Branch2] | -2.398201 |
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCCC1CC[NH2+]C1 | [N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][Branch1] | -2.280863 |
CCC(CC(=O)NCC[NH+]1CCOCC1)n1c(N)nc2cc(Cl)ccc21 | [C][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.277941 |
Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1 | [N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | -2.267502 |
C[NH+]1CCC(NC(=O)CCCn2c(N)nc3cc(Cl)ccc32)CC1 | [C][NH1+1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring2][Ring1][#Branch1] | -2.180136 |
CCC(CC(=O)NCCC1CC[NH2+]C1)n1c(N)nc2cc(Cl)ccc21 | [C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.12028 |
CCC(CC(=O)NCC1CC1)n1c(N)nc2cc(Cl)ccc21 | [C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | -2.086265 |
NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCCCC2O1 | [N][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][C][C][C][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | -2.023393 |
NC1=NC2(c3cccc(Br)c3)CCCCC2O1 | [N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][O][Ring1][S] | -2.023393 |
Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O] | -2.023393 |
COc1cc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)ccn1 | [C][O][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][=N][Ring2][Ring1][Branch2] | -1.847532 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c2cccnc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][O] | -1.799616 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNS(=O)(=O)c2cccc(OC)c2)c2cccnc21 | [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][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1] | -1.799616 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(=O)c2cccc(OC)c2)c2cccnc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][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][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][C] | -1.799616 |
CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(S(=O)(=O)CCC([NH3+])(CO)Cc2ccccc2)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.799616 |
CC(NC(=O)c1cc(SCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.799616 |
CC(NC(=O)c1cc(NCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.799616 |
CC(=O)N1CCC(OC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][#Branch1] | -1.742172 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc3ccoc3n2)=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][O][C][Ring1][Branch1][=N][Ring1][=Branch2][=N][Ring2][Ring1][=C] | -1.701094 |
CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.686764 |
Cn1c(N)nc(C2CC2c2ccc(-c3ccco3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][=C][C][Ring2][Ring1][Branch1][=O] | -1.629273 |
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 | [O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | -1.618139 |
COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1 | [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][=N][Ring2][Ring1][Branch2] | -1.596472 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)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][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -1.575838 |
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCc3ccccc3)(CC(C)C)C2=O)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2] | -1.575838 |
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 | [O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | -1.555862 |
Cn1c(N)nc(C2CC2c2ccc(-c3ccsc3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][=C][C][Ring2][Ring1][Branch1][=O] | -1.552409 |
NC1=NC2(c3cccc(-c4cncc(Cl)c4)c3)CCOCC2O1 | [N][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][O][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | -1.547512 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)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][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -1.534568 |
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1 | [N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch2] | -1.513341 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)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][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -1.51177 |
Cc1nc(C(=O)Nc2cccc(C34CCOCC3OC(N)=N4)c2)co1 | [C][C][=N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][C][C][O][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][O][Ring2][Ring1][Branch2] | -1.488933 |
NC1=NC2(c3cccc(-c4cncnc4)c3)CCCCC2O1 | [N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | -1.463444 |
Cn1c(N)nc(C2CC2c2ccc(-c3cccc(OCC4CC4)c3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring2][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][=C][Ring1][P][=C][C][Ring2][Ring1][O][=O] | -1.452278 |
CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@H](C)c1ccccc1 | [C][C][C][C@H1][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -1.423584 |
CC(NC(=O)c1cc(-c2nnc(C(C)([NH3+])Cc3ccccc3)s2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.409844 |
CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N1CCOCC1 | [C][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C@H1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | -1.393227 |
CC(NC(=O)c1cc(CCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.316607 |
CC1=C(C(=O)NOCc2ccccc2)[C@@H](c2ccccc2)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=N][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][Ring1][Ring1][=C][Branch1][C][C][N][Ring2][Ring2][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | -1.301863 |
COc1cccc(-c2cccc(C3(C)N=C(N)CN3C(C)=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][=C][Ring1][S][=C][Ring2][Ring1][=Branch1] | -1.28002 |
CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(-n2cc(C(C)([NH3+])Cc3ccccc3)nn2)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.213977 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][Ring2][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][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -1.140945 |
COc1cncc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1 | [C][O][C][=C][N][=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][=N][Ring2][Ring1][Branch2] | -1.130855 |
CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccnc3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N] | -1.109678 |
COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | -1.098544 |
CC1CC2(CC[NH+]1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1 | [C][C][C][C][Branch2][Ring1][=Branch2][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | -1.087013 |
NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1 | [N][C][=N][C][Branch2][Ring1][S][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#Branch1] | -1.08049 |
CC(NC(=O)c1cc(C[NH2+]CC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][NH2+1][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -1.059455 |
CC(C)(C)OC1CC1C[NH2+]C1CS(=O)(=O)CC(Cc2cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c2)C1O | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][Ring1][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][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][Ring2][Ring1][O][O] | -1.056243 |
COCCOC1CCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2 | [C][O][C][C][O][C][C][C][C][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][Ring2][Ring2][#Branch2][=C][Ring1][=Branch1] | -1.056243 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCC3)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][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C] | -1.056243 |
CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1 | [C][C][Branch2][=Branch1][O][C][C][Branch1][C][O][C][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | -1.056243 |
COC(C[NH2+]Cc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | [C][O][C][Branch1][N][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | -1.056243 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC[NH2+]C1 | [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][NH2+1][C][Ring1][S] | -1.056243 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(CC(C)(C)C)cs2)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][=N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][#Branch2][C][C][Ring1][=N] | -1.03489 |
CC1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=N1 | [C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][S][C][Branch1][C][N][=N][Ring2][Ring1][Branch1] | -1.021509 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(N4CCCCC4)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][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N] | -1.009832 |
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=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][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | -0.987015 |
COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][Branch1][C][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | -0.980141 |
COc1cccc(-c2cccc(C3(C)N=C(N)CS3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][Branch1][C][C][N][=C][Branch1][C][N][C][S][Ring1][#Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Ring1] | -0.980141 |