Datasets:
zpn
/
clintox

Dataset card Viewer Files Community
smiles
stringlengths
2
323
selfies
stringlengths
4
1.08k
target
int64
0
1
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][#C][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2].[Cl]
1
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2].[Cl]
1
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][N][C][Branch1][C][O-1][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][#C][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2]
0
COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][N][C][Branch1][C][O-1][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2]
0
CC(=O)[C@]1(O)Cc2c([O-])c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
[C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O-1][C][=C][Branch2][Ring2][C][C][Branch1][C][O-1][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O]
0
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c([O-])c3c(c([O-])c2[C@@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
[C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O-1][C][=C][Branch2][Ring2][=C][C][Branch1][C][O-1][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][#C][O][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Ring2][Ring2][C][=O]
0
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[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@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][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)C=C[C@]5(C)[C@@]4(F)[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][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][O][O][Ring2][Ring1][=C]
0
CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][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][Ring2][Ring1][#Branch2][C]
0
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[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)C=C[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][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@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=N]
0
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][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@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C]
0
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
[C][C][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@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][N]
0
O=C([O-])c1cccnc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1]
0
NC(=O)c1cccnc1
[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
0
O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-]
[O][=P][Branch1][C][O-1][Branch1][C][O-1][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
0
NNC(=O)c1ccncc1
[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
0
CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)n1
[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=N][Ring1][=Branch2]
0
Cc1ncc(CO)c(CO)c1O
[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O]
0
CCc1cc(C(N)=S)ccn1
[C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][=N][Ring1][=Branch2]
0
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1
[C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1]
0
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
[C][C][=C][Branch1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2]
0
CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)[O-])C(C)(C)CCC1
[C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1]
0
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1
[C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1]
0
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1
[C][C][O][C][=Branch1][C][=O][C][=C][C@@H1][Branch1][=Branch2][O][C][Branch1][Ring1][C][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@@H1][Branch1][C][NH3+1][C][Ring1][P]
0
CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
0
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
0
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
0
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
0
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
[C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
0
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
0
CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)C1c1ccccc1Cl
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][O][C][C][NH3+1][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
0
C[NH+](C)CC(c1ccc(O)cc1)C1(O)CCCCC1
[C][NH1+1][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1]
0
COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]
0
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
[C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
0
CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
0
CC[NH+](CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][#C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
0
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]
1
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@@H1][Branch2][Ring1][S][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring2][Ring1][S][C@@H1][Ring2][Ring2][Ring2][C][C][C@@H1][Ring2][Ring2][#Branch1][O]
0
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
[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@@H1][Ring2][Ring1][C][O]
0
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-]
[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][C][C][C@@H1][Ring2][Ring1][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
[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@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C]
0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
0
CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
[C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
0
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
[N][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S]
1
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
[N][C][C][=C][N][Branch2][Ring1][Ring1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][=Branch1][C][=O][N][=Ring1][P]
1
Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
[Cl].[N][C][C][=C][N][Branch2][Ring1][Ring1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][=Branch1][C][=O][N][=Ring1][P]
1
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
[N][C][C][=C][N][Branch1][N][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C]
0
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
[C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][#C][F]
0
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
[C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][#C][F]
1
OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[O][C][C][NH1+1][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O]
0
OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
[O][C][C][NH1+1][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2]
0
C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[C][NH1+1][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O]
0
C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
[C][NH1+1][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2]
0
CC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](CCO)CC1)c1ccccc1S2
[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1]
0
CCSc1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2
[C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1]
0
Nc1cc[nH+]cc1
[N][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]
0
CN(C)C(=O)Oc1ccc[n+](C)c1
[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1]
0
C[n+]1ccccc1/C=N/O
[C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/O]
0
CC(/N=C(\NC#N)Nc1cc[nH+]cc1)C(C)(C)C
[C][C][Branch1][P][/N][=C][Branch1][Ring2][\N][C][#N][N][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
0
CCC(=O)OCCNC(=O)C[n+]1ccccc1
[C][C][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1]
0
[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]
[NH3+1][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1]
0
[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]
[NH3+1][C@H1][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1]
0
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
0
[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]
[NH3+1][C@@H1][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O-1]
0
CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1
[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
0
CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1
[C][C][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
[NH3+]CCc1cnc[nH]1
[NH3+1][C][C][C][=C][N][=C][NH1][Ring1][Branch1]
0
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
[O][=P][Branch1][C][O-1][Branch1][C][O-1][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
0
CN/C(=N\C#N)NCCSCc1nc[nH]c1C
[C][N][/C][=Branch1][Ring2][=N][\C][#N][N][C][C][S][C][C][N][=C][NH1][C][=Ring1][Branch1][C]
0
Cc1ncc([N+](=O)[O-])n1CCO
[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O]
0
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][Branch2][C]
0
CN(C)/N=N/c1[nH]cnc1C(N)=O
[C][N][Branch1][C][C][/N][=N][/C][NH1][C][=N][C][=Ring1][Branch1][C][Branch1][C][N][=O]
0
Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1
[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S@@][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
0
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
0
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
[C][O][C][C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C][C]
0
COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
0
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
[C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C]
0
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1]
0
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1]
0
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
0
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1]
0
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C
[C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C]
0
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
[C][O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring2][=N][\O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring2][Ring1][C][S][C][Ring2][Ring2][C]
0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
[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][C][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
0
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
[C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][\O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]
0
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)[O-])c3csc(N)n3)[C@H]2SC1
[C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=N][\O][C][C][=Branch1][C][=O][O-1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring2][Ring1][Branch1][S][C][Ring2][Ring1][N]
0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1
[C][O][/N][=C][Branch2][Ring1][N][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
0
C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
[C][NH1+1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S]
0
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][=N][NH1+1][Branch1][C][C][C][C][C@][Ring1][P][Ring1][=C][Ring1][=Branch2]
0
C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
[C][NH1+1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@H1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][Ring1][#C]
0
COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][NH1+1][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2]
0
C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
[C][=C][C][NH1+1][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S]
0
C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S]
0
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21
[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
0
C[NH2+]CCCN1c2ccccc2CCc2ccccc21
[C][NH2+1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
0
CC(CN1c2ccccc2CCc2ccccc21)C[NH+](C)C
[C][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][NH1+1][Branch1][C][C][C]
0
CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
[C][C][=Branch1][C][=O][O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]
1
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O]
0