zpn/bbbp · Datasets at Hugging Face

smiles stringlengths 3 189	selfies stringlengths 7 623	target int64 0 1
CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O	[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O]	0
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NS(=O)(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]	[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.[Cl-].[H+]	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1].[Cl-1].[H+1]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]	0
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O	[C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C@][Branch1][C][O][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][/N][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#C].[O]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.O.O	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1].[O].[O]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][O][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C][C@H1][Ring1][=N][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Ring1]	0
CN(C)[C@@H]1C(=O)/C(=C(/O)NCO)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][Branch1][C][/O][N][C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][S][Ring2][Ring1][Branch1]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring1][=N][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Ring1]	0
CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.[Cl-].[H+]	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][/N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1].[Cl-1].[H+1]	0
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12	[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]	0
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O	[N][C][C][O][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O]	0
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	[N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O]	1
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	[N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C][C][C@H1][Ring1][Branch2][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O]	0
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O	[N][C][C][O][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][N][C][Branch1][C][O][C][Ring2][Ring1][=C][O]	0
NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O	[N][C][C][C][Branch1][C][O][C][N][C][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O]	0
NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1	[N][C][C][C][C][C][Branch1][C][N][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][O][Ring2][Ring1][=N]	0
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1	[C][N][C][Branch1][C][C][C][C][C][C][Branch1][C][N][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][Ring1][N][C][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][O][Ring2][Ring1][=N]	0
CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O	[C][N][C][C][Branch1][C][O][C][Branch2][Branch1][Ring1][O][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][#Branch2][O][O][C][C][Ring2][Ring2][Ring1][Branch1][C][C][O]	0
NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O	[N][C][C][O][C][Branch2][Ring2][S][O][C][C][Branch1][C][N][C][C][Branch1][=Branch2][N][C][Branch1][Ring1][C][O][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][=Branch2][O][C][Branch1][C][N][C][Branch1][C][O][C][Ring2][Ring2][Ring1][O]	0
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O	[N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][=N][O]	0
C=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC	[C][=C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C]	1
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C]	1
CCN1CCCC1CNC(=O)c1cc(C(C)=O)ccc1OC	[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C]	1
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1C	[C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C]	1
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC	[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][O][C]	1
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC	[C][=C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C]	1
CCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	[C][C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C]	1
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC	[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C]	1
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C]	1
CCc1c(O)c(=O)ccn1CCO	[C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][O]	0
CCc1c(O)c(=O)ccn1CCCCO	[C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][C][C][O]	0
Cc1c(O)c(=O)ccn1C	[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C]	1
CCn1ccc(=O)c(O)c1C	[C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]	1
CCCCn1ccc(=O)c(O)c1C	[C][C][C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]	1
CCCCCn1ccc(=O)c(O)c1C	[C][C][C][C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]	1
CCCCCn1ccc(=O)c(O)c1C	[C][C][C][C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]	1
Cc1c(O)c(=O)ccn1CCCO	[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][C][O]	0
CCc1c(O)c(=O)ccn1CC	[C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C]	1
CC(CN(C)C)CN1c2ccccc2CCc2ccccc21	[C][C][Branch1][#Branch1][C][N][Branch1][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]	1
NCCCN1c2ccccc2CCc2ccccc21	[N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]	1
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	[C][N][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]	1
CNCCCN1c2ccccc2CCc2ccccc21	[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]	1
CN(C)CCCN1c2ccccc2CCc2ccccc21	[C][N][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]	1
C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21	[C][N+1][Branch1][C][C][Branch1][C][O-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]	1
CN(C)CCCN1c2ccccc2CCc2ccc(C#N)cc21	[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][P]	1
CNC1Cc2ccccc2N(C)c2ccccc21	[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]	1
CN(C)CCCN1c2ccccc2CCc2ccccc21	[C][N][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]	1
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1	[O][=C][Branch2][Ring2][Ring2][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	1
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1	[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	1
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	1
Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1	[C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]	1
CC(=O)NCC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	[C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2]	1
O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1	[O][=C][Branch2][Ring2][Branch2][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][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][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]	1
CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]	1
CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]	1
CCCCCCCCCC(=O)OC1(c2ccc(Br)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]	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	[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]	0
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	[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]	0
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.[Cl-].[H+]	[C][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][S][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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].[Cl-1].[H+1]	0
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O	[C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][C][N][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O]	0
CCOC(OCC)C(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O	[C][C][O][C][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][C][N][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Ring2][Ring1][N][=O]	0
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3OC1CC(N)CC(C)O1	[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][C][C][Branch1][C][N][C][C][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](N)[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][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][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
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](N)CC(C)C)[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][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][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][P]	0
CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O	[C][C][O][C][Branch2][Branch1][Ring1][O][C][C][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][O][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][C][Branch1][C][N][C][Ring2][Ring2][Ring1][O]	0
C1CCCCC1	[C][C][C][C][C][C][Ring1][=Branch1]	1
NCC1(CC(=O)O)CCCCC1	[N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][#Branch2]	1
O=NN(CCCl)C(=O)NC1CCCCC1	[O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1]	1
C#CC1(OC(N)=O)CCCCC1	[C][#C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][#Branch2]	1
C#CCC1(OC(N)=O)CCCCC1	[C][#C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][#Branch2]	1
NNCC1CCCCC1	[N][N][C][C][C][C][C][C][C][Ring1][=Branch1]	1
CC(C)C(O)C1CCCCC1	[C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1]	1
CN(C)CCOC(=O)CCC1CCCCC1	[C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1]	1
CCC(OC(N)=O)C1CCCCC1	[C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1]	1
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	[N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][S][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]	0
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1	[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]	0
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]	0
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1	[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][=Branch1]	0
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)[C@H]2SC1	[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][Ring2][Ring1][C][S][C][Ring2][Ring1][=Branch2]	0
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O	[C][/C][=C][/C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2].[O]	0
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1	[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C@H1][Ring2][Ring1][Branch1][S][C][Ring2][Ring1][N]	0
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O.O	[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1].[O].[O]	0
Cn1c(=O)c2[nH]cnc2n(C)c1=O	[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O]	0
Cn1c(=O)c2c(ncn2C)n(C)c1=O	[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]	1
Cn1c(=O)[nH]c2ncn(C)c2c1=O	[C][N][C][=Branch1][C][=O][NH1][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O]	1
Cn1cnc2c1c(=O)[nH]c(=O)n2C	[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C]	1
CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O	[C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][C][=O][N][Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O]	1
CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C	[C][N][Branch1][C][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]	1
CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C	[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]	1
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	[C][C][Branch1][C][O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]	1
CCOC(=O)C1(c2ccccc2)CCN(C)CC1	[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N]	1
CCOC(=O)C1(c2ccccc2)CCN(C)CC1.[Cl-].[H+]	[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N].[Cl-1].[H+1]	1
CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1CC	[C][C][C][=Branch1][C][=O][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C@@H1][Ring1][=N][C][C]	1
CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1	[C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=C]	1
CCC[C@]1(c2cccc(O)c2)CCN(C)C[C@@H]1C	[C][C][C][C@][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C@@H1][Ring1][=C][C]	1
CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1	[C][C][C][C][C][C][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C]	1
CCC(=O)OC1(c2ccccc2)CCN(C)CC1C	[C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N][C]	1

CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O

[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O]

0

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NS(=O)(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]

[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.[Cl-].[H+]

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1].[Cl-1].[H+1]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]

0

C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O

[C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C@][Branch1][C][O][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][/N][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#C].[O]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.O.O

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1].[O].[O]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][O][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C][C@H1][Ring1][=N][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Ring1]

0

CN(C)[C@@H]1C(=O)/C(=C(/O)NCO)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][Branch2][=C][Branch1][C][/O][N][C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][S][Ring2][Ring1][Branch1]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring1][=N][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][Ring1]

0

CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.[Cl-].[H+]

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][/N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1].[Cl-1].[H+1]

0

CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12

[C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch1][=Branch1][=C][Branch1][C][\N][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]

0

NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O

[N][C][C][O][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O]

0

NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O

[N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O]

1

NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O

[N][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C][C][C@H1][Ring1][Branch2][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O]

0

NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O

[N][C][C][O][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][N][C][Branch1][C][O][C][Ring2][Ring1][=C][O]

0

NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O

[N][C][C][C][Branch1][C][O][C][N][C][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O]

0

NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1

[N][C][C][C][C][C][Branch1][C][N][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][O][Ring2][Ring1][=N]

0

CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1

[C][N][C][Branch1][C][C][C][C][C][C][Branch1][C][N][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][Ring1][N][C][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][O][Ring2][Ring1][=N]

0

CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O

[C][N][C][C][Branch1][C][O][C][Branch2][Branch1][Ring1][O][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][N][C][C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][#Branch2][O][O][C][C][Ring2][Ring2][Ring1][Branch1][C][C][O]

0

NCC1OC(OC2C(N)CC(NC(CO)CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O

[N][C][C][O][C][Branch2][Ring2][S][O][C][C][Branch1][C][N][C][C][Branch1][=Branch2][N][C][Branch1][Ring1][C][O][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][N][C][Ring1][#Branch2][O][C][Ring2][Ring1][=Branch2][O][C][Branch1][C][N][C][Branch1][C][O][C][Ring2][Ring2][Ring1][O]

0

NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O

[N][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring2][N][C@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][=N][O]

0

C=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC

[C][=C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C]

1

CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC

[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][N][C][=C][Ring1][N][O][C]

1

CCN1CCCC1CNC(=O)c1cc(C(C)=O)ccc1OC

[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C]

1

COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1C

[C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C]

1

CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC

[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][O][C]

1

C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC

[C][=C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C]

1

CCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC

[C][C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C]

1

CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC

[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C]

1

CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC

[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C]

1

CCc1c(O)c(=O)ccn1CCO

[C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][O]

0

CCc1c(O)c(=O)ccn1CCCCO

[C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][C][C][O]

0

Cc1c(O)c(=O)ccn1C

[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C]

1

CCn1ccc(=O)c(O)c1C

[C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]

1

CCCCn1ccc(=O)c(O)c1C

[C][C][C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]

1

CCCCCn1ccc(=O)c(O)c1C

[C][C][C][C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]

1

CCCCCn1ccc(=O)c(O)c1C

[C][C][C][C][C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][C]

1

Cc1c(O)c(=O)ccn1CCCO

[C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][C][O]

0

CCc1c(O)c(=O)ccn1CC

[C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C]

1

CC(CN(C)C)CN1c2ccccc2CCc2ccccc21

[C][C][Branch1][#Branch1][C][N][Branch1][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]

1

NCCCN1c2ccccc2CCc2ccccc21

[N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]

1

CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21

[C][N][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]

1

CNCCCN1c2ccccc2CCc2ccccc21

[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]

1

CN(C)CCCN1c2ccccc2CCc2ccccc21

[C][N][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]

1

C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21

[C][N+1][Branch1][C][C][Branch1][C][O-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]

1

CN(C)CCCN1c2ccccc2CCc2ccc(C#N)cc21

[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][P]

1

CNC1Cc2ccccc2N(C)c2ccccc21

[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]

1

CN(C)CCCN1c2ccccc2CCc2ccccc21

[C][N][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]

1

O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1

[O][=C][Branch2][Ring2][Ring2][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]

1

O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1

[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]

1

O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1

[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]

1

Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1

[C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]

1

CC(=O)NCC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1

[C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2]

1

O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1

[O][=C][Branch2][Ring2][Branch2][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][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][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]

1

CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1

[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]

1

CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1

[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]

1

CCCCCCCCCC(=O)OC1(c2ccc(Br)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1

[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2]

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

[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]

0

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

[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]

0

CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.[Cl-].[H+]

[C][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][S][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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].[Cl-1].[H+1]

0

CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O

[C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][C][N][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O]

0

CCOC(OCC)C(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O

[C][C][O][C][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][C][N][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Ring2][Ring1][N][=O]

0

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3OC1CC(N)CC(C)O1

[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][C][C][Branch1][C][N][C][C][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](N)[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][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][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

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](N)CC(C)C)[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][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][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][P]

0

CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O

[C][C][O][C][Branch2][Branch1][Ring1][O][C][C][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][O][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][C][Branch1][C][N][C][Ring2][Ring2][Ring1][O]

0

C1CCCCC1

[C][C][C][C][C][C][Ring1][=Branch1]

1

NCC1(CC(=O)O)CCCCC1

[N][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][#Branch2]

1

O=NN(CCCl)C(=O)NC1CCCCC1

[O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1]

1

C#CC1(OC(N)=O)CCCCC1

[C][#C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][#Branch2]

1

C#CCC1(OC(N)=O)CCCCC1

[C][#C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][#Branch2]

1

NNCC1CCCCC1

[N][N][C][C][C][C][C][C][C][Ring1][=Branch1]

1

CC(C)C(O)C1CCCCC1

[C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1]

1

CN(C)CCOC(=O)CCC1CCCCC1

[C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1]

1

CCC(OC(N)=O)C1CCCCC1

[C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1]

1

N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1

[N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][S][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]

0

CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1

[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]

0

CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1

[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]

0

CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1

[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][=Branch1]

0

CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)c(Cl)c3)[C@H]2SC1

[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][Ring2][Ring1][C][S][C][Ring2][Ring1][=Branch2]

0

C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O

[C][/C][=C][/C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2].[O]

0

CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1

[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C@H1][Ring2][Ring1][Branch1][S][C][Ring2][Ring1][N]

0

CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O.O

[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1].[O].[O]

0

Cn1c(=O)c2[nH]cnc2n(C)c1=O

[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O]

0

Cn1c(=O)c2c(ncn2C)n(C)c1=O

[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]

1

Cn1c(=O)[nH]c2ncn(C)c2c1=O

[C][N][C][=Branch1][C][=O][NH1][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O]

1

Cn1cnc2c1c(=O)[nH]c(=O)n2C

[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C]

1

CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O

[C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][C][=O][N][Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O]

1

CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C

[C][N][Branch1][C][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]

1

CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C

[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]

1

CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C

[C][C][Branch1][C][O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]

1

CCOC(=O)C1(c2ccccc2)CCN(C)CC1

[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N]

1

CCOC(=O)C1(c2ccccc2)CCN(C)CC1.[Cl-].[H+]

[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N].[Cl-1].[H+1]

1

CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1CC

[C][C][C][=Branch1][C][=O][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C@@H1][Ring1][=N][C][C]

1

CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1

[C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=C]

1

CCC[C@]1(c2cccc(O)c2)CCN(C)C[C@@H]1C

[C][C][C][C@][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C@@H1][Ring1][=C][C]

1

CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1

[C][C][C][C][C][C][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C]

1

CCC(=O)OC1(c2ccccc2)CCN(C)CC1C

[C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N][C]

1