smiles
stringlengths 2
323
| selfies
stringlengths 4
1.08k
| target
int64 0
1
|
|---|---|---|
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)[O-])OCC3 | [C][C][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][C][Ring1][=C] | 0 |
CCc1ccc(CCOc2ccc(CC3SC(=O)[N-]C3=O)cc2)nc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N-1][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] | 0 |
CCC1=CC2C[NH+](C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CC[NH+]5CC[C@]31[C@@H]54)C2 | [C][C][C][=C][C][C][NH1+1][Branch1][Ring2][C][Ring1][=Branch1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][NH1+1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][Branch1] | 0 |
CCc1cc2c(cc1CC)CC([NH2+]C[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | [C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1][C][Ring2][Ring1][=Branch2] | 0 |
CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 | [C][C][C][=C][C@@H1][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][Branch1] | 1 |
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | [C][C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][S][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C] | 1 |
CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | [C][C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][S][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C] | 0 |
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCC(C)CC3)cc2)C1=O | [C][C][C][=C][Branch1][C][C][C][N][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#C][=O] | 0 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | [C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCc1c(Cl)c([O-])c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C | [C][C][C][=C][Branch1][C][Cl][C][Branch1][C][O-1][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C@H1][Branch2][#Branch1][C][O][C][/C][=C][\C][=C][\C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C@H1][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][S][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][Ring2][Ring2][N][=O][O][C@@H1][Ring2][Branch1][Branch2][C] | 0 |
CCc1c(C)[nH]c2c1C(=O)C(C[NH+]1CCOCC1)CC2 | [C][C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C] | 0 |
CCC1(C)CC(=O)NC1=O | [C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] | 0 |
CCC1(c2ccccc2)C(=O)NCNC1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][C][Ring1][=N][=O] | 0 |
CCC1(c2ccccc2)SCC(=O)NC1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O] | 0 |
CCC1(CC)C(=O)NCC(C)C1=O | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Ring1][#Branch2][=O] | 0 |
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C | [C][C][C][=Branch1][C][=O][O][C][Branch2][Ring2][#C][O][P][=Branch1][C][=O][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C] | 0 |
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C | [C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C] | 0 |
CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 | [C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring1][=Branch1] | 0 |
CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | 0 |
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnn(CC)c2=O)CC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][NH1+1][Branch1][#C][C][C][N][N][=N][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][Ring1] | 0 |
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][NH1+1][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S] | 0 |
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC)CC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][S] | 0 |
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | [C][C][C][Branch1][C][C][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O] | 0 |
CCC(C)CCCCC(=O)NC(CC[NH3+])C(=O)NC(C(=O)NC(CC[NH3+])C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CC[NH3+])NC(=O)C(CC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CC[NH3+])NC1=O)C(C)O | [C][C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][NH3+1][N][C][Ring2][Branch1][Ring2][=O][C][Branch1][C][C][O] | 0 |
CCC(C)CCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O | [C][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][NH3+1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][NH3+1][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][NH3+1][N][C][Ring2][Ring2][P][=O][C@@H1][Branch1][C][C][O] | 0 |
CCC(C)C([NH3+])C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CC3C=NC=[NH+]3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCC[NH3+])NC2=O)C(C)CC)CS1 | [C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=N][C][Branch2][O][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][=N][C][=NH1+1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][C][NH3+1][N][C][Ring2][Branch1][N][=O][C][Branch1][C][C][C][C][C][S][Ring2][#Branch1][=C] | 0 |
CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4[NH+](C)C3)(C(C)C)C(=O)N12 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][O][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][N][NH1+1][Branch1][C][C][C][Ring1][P][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][=Branch1][Ring2][Ring1][=C] | 0 |
CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 | [C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | 0 |
CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | [C][C][NH2+1][C@H1][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][Ring2] | 0 |
CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | [C][C][NH2+1][C@H1][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S] | 0 |
CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O | [C][C][NH2+1][C@@H1][C][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][#C][O][C@H1][O][C][Branch1][Ring1][C][NH3+1][=C][C][C@H1][Ring1][Branch2][NH3+1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][NH2+1][C][C@H1][Ring1][#Branch2][O] | 0 |
CC[NH+](CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] | 0 |
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O] | 0 |
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl | [C][C][N+1][Branch1][Ring1][C][C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 0 |
CC[C@H]1CCC[C@H](O[C@H]2CC[C@H]([NH+](C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 | [C][C][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring2][O][C@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@@H1][C@@H1][Branch2][Ring2][#Branch2][C][=C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C][C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][O][C][C][=Branch1][C][=O][O][Ring2][Branch1][Ring1] | 0 |
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C] | 1 |
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C | [C][C][C@@H1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][N][=C][N][Ring1][Branch1][C] | 0 |
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | 0 |
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | [C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][/C][=C][Branch1][C][\C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][/C][=C][/C][=C][\C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2] | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][=Branch1][C][=C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C][C] | 0 |
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | [C][C][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][Branch1][#C][C][S][C@@H1][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][Ring1][P][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][=Branch1][=Branch1][=O] | 0 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O | [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O] | 0 |
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]21O | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C][NH1+1][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C@@][Ring1][O][Branch1][C][C][O][C@@H1][C][C@][O][C@][Branch1][C][O][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][C][C][C][C@@][Ring1][S][Branch1][C][C][C@@H1][Ring1][S][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][=N][C@@][Ring2][Ring1][S][Ring2][Ring2][S][O] | 0 |
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | [C][C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@@H1][C][O][C@@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O] | 0 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[NH+](C)C)c(O)ccc3nc2-1 | [C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2] | 0 |
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | [C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][=N] | 0 |
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | [C][C][=N][N][=C][Branch2][Ring2][=Branch2][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1][S][Ring2][Ring1][N] | 0 |
Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][S] | 0 |
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1 | [C][C][=N][N][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#C] | 0 |
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O] | 0 |
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 | [C][/C][=Branch1][N][=C][\C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C@@H1][C][C@@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2] | 0 |
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1] | 0 |
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1 | [C][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][=C] | 0 |
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O | [C][C][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring1][=C][=O] | 0 |
Cc1ccsc1C(=CCC[NH+]1CCC[C@@H](C(=O)[O-])C1)c1sccc1C | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][NH1+1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C] | 0 |
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1] | 0 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][#C][C][=C][Branch1][#C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch1][C] | 0 |
Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=N][N][=N][N-1][Ring1][Branch1][=C][N][=C][Ring1][S][Ring1][N] | 0 |
COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | 0 |
Cc1ccccc1N1CC[NH+](CCc2nnc3n2CCCC3)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][S][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | 0 |
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][C][Ring1][S][C] | 0 |
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | 0 |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O] | 0 |
COc1ccccc1OCC(O)CN1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C] | 0 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | [C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S] | 0 |
Cc1cccc(Nc2ccncc2S(=O)(=O)[N-]C(=O)NC(C)C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | 0 |
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | 0 |
Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N] | 0 |
Cc1ccc(-n2[nH]c(C)c(N/N=C3\C=CC=C(c4cccc(C(=O)[O-])c4)C3=O)c2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring2][N][N][NH1][C][Branch1][C][C][=C][Branch2][Ring1][=N][N][/N][=C][\C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring1][#C][=O][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C][C] | 0 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N].[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2] | 1 |
Cc1ccc(S(=O)(=O)[N-]C(=O)N[NH+]2CCCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=Branch1][C][=O][N][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | 0 |
Cc1ccc(N(CC2=[NH+]CCN2)c2cccc(O)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=NH1+1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | 0 |
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | 1 |
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | 0 |
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C] | 0 |
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O | [C][C][=C][O][C][=C][Branch1][C][C][C][=C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][S][C][=C][Ring2][Ring2][O][N][=C][Ring2][Ring2][#C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][S][C][=C][Branch1][C][N][C][Ring2][#Branch1][Branch2][=O] | 0 |
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 | [C][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][NH1+1][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N] | 0 |
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | 0 |
Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CC[NH+](C)CC1 | [C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Ring1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1] | 0 |
Cc1cc2c(s1)=Nc1ccccc1NC=2N1CC[NH+](C)CC1 | [C][C][=C][C][C][Branch1][Ring2][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1] | 0 |
C/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O | [C][/C][=C][/N][=C][Branch2][#Branch2][S][/C][=C][\N][/C][=Branch2][=Branch2][C][=C][Branch1][C][/C][C][=N][C@@][Branch1][C][C][Branch2][=Branch1][=C][C][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][C@H1][Ring2][Ring2][=Branch1][C][C][Branch1][C][N][=O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@@H1][Ring2][Branch1][Branch1][C][C][C][Branch1][C][N][=O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@@H1][Ring2][=Branch1][=Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][Ring1][C][C][C][Branch1][C][N][=O] | 0 |
C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C | [C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][Branch1][C][C][C] | 0 |
Cc1cc(C(=O)NNCc2ccccc2)no1 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S] | 0 |
COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)[O-] | [C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Branch1][C][=O][O-1] | 0 |
Cc1cc(C2CCCCC2)n([O-])c(=O)c1 | [C][C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][O-1][C][=Branch1][C][=O][C][=Ring1][=C] | 0 |
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br | [C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][C][=C][Ring1][=Branch2][O][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][Branch1][C][N][=C][Ring1][S][Br] | 0 |
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 | [C][C][=C][C][Branch1][Branch1][/C][=C][/C][#N][=C][C][Branch1][C][C][=C][Ring1][O][N][C][=C][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][#C] | 0 |
Cc1cc(C)cc(OCC2CNC(=O)O2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][#C] | 0 |
Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 | [C][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][Ring1][=Branch2][=N+1][Ring1][=N][C][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 | [C][C][=C][C][Branch1][C][O][=C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring2][=Branch2] | 0 |
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC | [C][=C][C][=C][Branch1][C][C][C][C][=C][NH1][C][=Branch2][Branch1][Ring2][=C][C][=N][C][=Branch2][Ring1][=N][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N][=Ring1][S][=C][Branch1][C][C][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][C][C@@][Branch1][C][C][C][Ring2][Ring2][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][O][C][=Branch1][C][=O][O][C] | 0 |
CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)OC(C)c1c(C)c2cc4nc(cc5nc(cc6[nH]c(cc1[nH]2)c(C)c6C(C)O)C(C)=C5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)C(C)=C3CCC(=O)[O-] | [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=Branch2][=Branch2][#C][=C][C][NH1][C][Branch2][Ring1][O][C][=C][NH1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][Branch1][C][C][O][=C][Branch1][C][C][C][=Ring2][Ring1][Ring1][C][Branch1][C][C][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Ring2][P][=C][C][=N][C][=Branch2][Ring1][O][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][NH1][Ring1][S][=C][Branch1][C][C][C][=Ring1][=Branch2][C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][=Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1] | 0 |
COc1c(C)c2c(c([O-])c1C/C=C(\C)CCC(=O)OCC[NH+]1CCOCC1)C(=O)OC2 | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#C][C][Branch1][C][O-1][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2] | 0 |
COc1c(C)c2c(c([O-])c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2 | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O-1][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Ring2][Ring1][C] | 0 |
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | [C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch2][=Branch1][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][N][C][Ring2][Ring1][=N][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Ring2][Branch1][=Branch1][O] | 1 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | [C][C][=N][C][=C][Branch1][#C][C][N+1][=C][S][C][Branch1][Ring2][C][C][O][=C][Ring1][Branch2][C][C][Branch1][C][N][=N][Ring1][P] | 0 |
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)[O-] | [C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O-1] | 0 |
CC1[NH2+]CCOC1c1ccccc1 | [C][C][NH2+1][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Cc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+]3CCCCC3)cccc2c1=O | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][C][Ring2][Ring1][O][=O] | 0 |
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | [C][C][=Branch1][C][=O][N][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 0 |