smiles
stringlengths 2
323
| selfies
stringlengths 4
1.08k
| target
int64 0
1
|
|---|---|---|
CCN1C(=O)NC(c2ccccc2)C1=O | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | 0 |
CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)C[NH+](C)C | [C][C][C][=Branch1][C][=O][O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][NH1+1][Branch1][C][C][C] | 0 |
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C | [C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][NH1+1][Branch1][C][C][C] | 0 |
CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=NH1+1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1] | 0 |
CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 | [C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][N][C][=C][C][=NH1+1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1] | 0 |
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1] | 1 |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1] | 0 |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | [C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][S][S][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][Ring2][Branch1][S][=O] | 0 |
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C([NH3+])CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC1=O | [C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][Ring2][Branch1][=C][=O] | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C][C] | 0 |
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | [C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][#Branch1][C][C] | 0 |
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1 | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][NH1+1][Branch1][C][C][C][Ring1][P] | 0 |
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2[NH+](C)C1 | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][NH1+1][Branch1][C][C][C][Ring2][Ring1][C] | 0 |
CC[C@@H](C(N)=O)N1CCCC1=O | [C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][C][Ring1][Branch1][=O] | 0 |
C=CN1CCCC1=O | [C][=C][N][C][C][C][C][Ring1][Branch1][=O] | 0 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | [C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][S][C][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][Ring1][C][=O][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][C][Ring2][Branch1][#Branch2] | 1 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O | [C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][S][C][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][Ring1][C][=O][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][C][Ring2][Branch1][#Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O] | 1 |
Cc1ccc(/C(=C\C[NH+]2CCCC2)c2cccc(/C=C/C(=O)[O-])n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][/C][=Branch1][#Branch2][=C][\C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | 0 |
Cc1ccc(/C(=C\C[NH+]2CCCC2)c2ccccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | 0 |
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | [C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C] | 0 |
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | [C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C] | 0 |
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 | [C][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=N][O][Ring1][S] | 0 |
COc1c2occc2cc2ccc(=O)oc12 | [C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1] | 0 |
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | [C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Branch1][Ring1][Ring2][Ring2][N][C][Ring2][Ring2][#Branch1][Branch1][C][C][C] | 1 |
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C | [C][O][C@H1][C][=Branch1][C][=O][C@][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C][C@H1][O][C][C@@][Ring1][Ring2][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][#C][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][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Branch1][#Branch1][C][Ring2][Ring1][N][Branch1][C][C][C] | 0 |
Cc1ccc(NC(=O)c2ccc(CN3CCN(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][N][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] | 1 |
CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][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] | 1 |
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | [C][C][=C][N][Branch2][Branch1][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Ring2][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][P][C][=N][Ring2][Ring2][=Branch1] | 1 |
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | [C][C][=C][N][Branch2][Branch1][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Ring2][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][P][C][=N][Ring2][Ring2][=Branch1] | 0 |
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O | [C][C][=C][Branch2][Ring1][=N][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O] | 0 |
CC1=CC(=O)c2ccccc2C1=O | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | 0 |
CN1C(=O)CC(C)(c2ccccc2)C1=O | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | 0 |
CN1C(=O)CC(c2ccccc2)C1=O | [C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | 0 |
CN1C(=O)OC(C)(C)C1=O | [C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O] | 0 |
CCC1(C)OC(=O)N(C)C1=O | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O] | 0 |
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | [C][C][/C][=Branch1][P][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |
CC/C(=C(/CC)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1 | [C][C][/C][=Branch2][Ring1][=Branch2][=C][Branch1][Ring1][/C][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=C][Ring1][O][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=C][Ring1][O] | 0 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 | [C][O][/N][=C][Branch2][Ring2][P][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][=O][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1] | 0 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1 | [C][O][/N][=C][Branch2][Ring2][Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | 0 |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 | [C][C][=Branch1][C][=O][O][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][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1] | 0 |
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21 | [C][O][C@@][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@@H1][Ring1][=C][Ring2][Ring1][#Branch2] | 0 |
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C | [C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][#Branch2][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch2][C] | 0 |
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | [C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C] | 0 |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 | [C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][#C][=C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][C@@H1][Ring1][S][Ring1][N][C][Ring2][Ring1][=Branch2] | 0 |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 | [C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][#C][=C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][C@@H1][Ring1][S][Ring1][N][C][Ring2][Ring1][=Branch2] | 1 |
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | [C][C][=Branch1][C][=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][=C][N][=C][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] | 1 |
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | [C][C][=Branch1][C][=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][=C][N][=C][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] | 0 |
CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | 0 |
CCC(c1ccccc1)c1c([O-])c2ccccc2oc1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | 0 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C | [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C] | 0 |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | [C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@@][Ring1][P][Ring2][Ring1][#Branch1][C] | 0 |
CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1 | [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH2+1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 0 |
CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(C(N)=O)c1 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | 0 |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][#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][O][C@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 0 |
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | [C][C][Branch1][C][C][C][N][Branch2][Ring2][#Branch1][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 0 |
CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1 | [C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | 0 |
CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1 | [C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | 0 |
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C | [C][C][Branch1][C][C][N+1][Branch1][C][C][Branch2][Ring1][N][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][C][C] | 0 |
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21 | [C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | 0 |
CC(C)(C)c1ccc(C[NH+]2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1+1][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] | 0 |
Cc1cccc(C[NH+]2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][NH1+1][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O] | 0 |
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][P] | 0 |
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][P] | 1 |
CC(O)C(=O)O.CN1CCN(c2ccc3c(c2)N/C(=C2/C(=O)N=c4cccc(F)c4=C2N)N3)CC1.O | [C][C][Branch1][C][O][C][=Branch1][C][=O][O].[C][N][C][C][N][Branch2][Ring2][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][/C][=Branch2][Ring1][=Branch1][=C][/C][=Branch1][C][=O][N][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=C][Ring1][N][N][N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N].[O] | 1 |
CN1CCN(c2ccc3c(c2)N/C(=C2\C(=O)N=c4cccc(F)c4=C2N)N3)CC1 | [C][N][C][C][N][Branch2][Ring2][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][/C][=Branch2][Ring1][=Branch1][=C][\C][=Branch1][C][=O][N][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=C][Ring1][N][N][N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N] | 1 |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | [C][C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][N][C] | 0 |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | [C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][=C][C] | 0 |
C[NH2+]CC[C@H](Oc1cccc2ccccc12)c1cccs1 | [C][NH2+1][C][C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | 0 |
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 | [C][N][C][C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | 1 |
C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21 | [C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Ring1][P] | 0 |
CSc1ccc2c(c1)N(CCC1CCCC[NH+]1C)c1ccccc1S2 | [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | 0 |
C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | [C][NH1+1][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2] | 0 |
C[NH+]1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | [C][NH1+1][C][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][O][C][Ring1][Ring1][Ring2][Ring1][Ring2] | 0 |
C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | [C][NH1+1][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | 0 |
CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH2+1][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N] | 0 |
COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | 0 |
C[NH+](C)CCN(Cc1ccccc1)c1ccccn1 | [C][NH1+1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | [C][NH1+1][Branch1][C][C][C][C][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C] | 0 |
C[NH+](C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | [C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C] | 0 |
COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Ring1][P] | 0 |
COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][P] | 1 |
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C@H1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C@@H1][Branch1][Branch1][C][Ring2][Ring2][=Branch1][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] | 0 |
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][#C][NH1+1][Branch1][C][C][C][C][Ring2][Ring2][Ring2][C][C][N+1][Ring2][Ring1][#Branch2][Branch1][C][C][C] | 0 |
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][#Branch1][Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N+1][Ring1][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Branch1][#C][O][C] | 0 |
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][#Branch1][Branch2][C][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N@+1][Ring1][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N@@+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Branch1][#C][O][C] | 0 |
C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 | [C][C@H1][C][O][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2] | 0 |
CC1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 | [C][C][C][O][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2] | 0 |
C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH3+])[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O | [C][NH2+1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch2][Ring2][N][=C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][C][C@][Branch1][C][C][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][#Branch1][#Branch2][O] | 0 |
CCCCCCCCCCNCC[NH2+][C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)[NH2+]C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])c5cc(O)c(C[NH2+]CP(=O)([O-])[O-])c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O | [C][C][C][C][C][C][C][C][C][C][N][C][C][NH2+1][C@@][Branch1][C][C][C][C@H1][Branch2][N][P][O][C@H1][C@H1][Branch2][O][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][C][O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][NH2+1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Ring2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][Branch1][N][C][NH2+1][C][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][O][=C][Ring1][#C][C][=C][C][Ring2][Ring1][=C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][#Branch1][Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][S][O][O][C@@H1][Branch1][C][C][C@H1][Ring2][Branch2][#Branch2][O] | 0 |
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C] | 0 |
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C] | 0 |
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | [C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C] | 0 |
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 | [C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][Ring2][Ring1][=C] | 0 |
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 | [C][C@][C][=C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][#Branch1] | 1 |
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 | [C][C@][C][=C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][#Branch1] | 0 |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O] | 0 |
C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O | [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O] | 0 |
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O] | 1 |
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO | [C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring1][P][Branch1][C][C][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O] | 0 |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | [C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring2][Ring1][N][Ring1][=Branch1][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O] | 0 |