Datasets:
zpn
/
bbbp

Dataset card Viewer Files Community
smiles
stringlengths
3
189
selfies
stringlengths
7
623
target
int64
0
1
CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
[C][C][C][Branch1][C][O][C][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CNCCCCOc1ccccc1Cc1ccccc1.[Cl-].[H+]
[C][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl-1].[H+1]
1
CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
1
CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C
[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
1
CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
[C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1
CN(C)CC(O)C(c1ccccc1)c1ccc(Cl)cc1
[C][N][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1
CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
[C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C]
1
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
[C][C][C][=Branch1][C][=O][C][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
[C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
1
C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
1
C=CCC1(CC=C)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
1
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
1
C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
[C][=C][C][C][Branch1][=Branch2][C][Branch1][C][C][C][#C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O]
1
CCC(C)C1(CC)C(=O)NC(=O)NC1=O
[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
1
C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
1
CCC1(CC)C(=O)NC(=O)NC1=O
[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
1
CCCCC1(CCOC(N)=O)C(=O)NC(=O)NC1=O
[C][C][C][C][C][Branch1][=Branch2][C][C][O][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
1
CCC1(CC)C(=O)NC(=O)N(C)C1=O
[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][=O]
1
C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O]
1
CCCC(CC)C1(CC)C(=O)NC(=O)NC1=O
[C][C][C][C][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
1
C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=C][Br][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O]
1
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O]
1
C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
1
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
[C][=C][C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O]
1
CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
[C][C][/C][=C][Branch1][C][\C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
1
C=CC1(C(C)CCC)C(=O)NC(=O)NC1=O
[C][=C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
1
CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1]
1
COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1
[C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1]
1
CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1
[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1]
1
CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1
[C][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1]
1
CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CC[C@@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][N][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2]
0
CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](CN2CC[C@@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C@@H1][Branch1][N][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2]
0
CSc1ccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@@H](O)C2)cc1
[C][S][C][=C][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
0
CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@@H](CN2CC[C@@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][N][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2]
0
COc1cccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@@H](O)C2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2]
0
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](CN2CC[C@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][Branch1][N][C][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
0
COc1ccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@@H](O)C2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
0
CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)[C@@H](CN2CC[C@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C@@H1][Branch1][N][C][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
0
CC(=O)N1CCN(C(=O)Cc2ccccc2)[C@@H](CN2CC[C@@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][N][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1]
0
CC(=O)N1CCN(C(=O)Cc2ccc([S@@](C)=O)cc2)[C@@H](CN2CC[C@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C@@H1][Branch1][N][C][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
0
CC(=O)N1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)[C@@H](CN2CC[C@H](O)C2)C1
[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][N][C][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2]
0
CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1
[C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1]
1
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCO)C[C@@H]1CN1CC[C@@H](O)C1
[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C@@H1][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1]
0
CCNC(=NC#N)NCCSCc1ncccc1Br
[C][C][N][C][=Branch1][Ring2][=N][C][#N][N][C][C][S][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Br]
0
CN(C)CCc1ccccn1
[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
1
CNCCc1ccccn1
[C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
1
CCc1cc(C(N)=S)ccn1
[C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][=N][Ring1][=Branch2]
1
NNC(=O)c1ccncc1
[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
0
OCc1cccnc1
[O][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
0
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=N][Ring1][=Branch2]
0
CNCCc1ccccn1
[C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
1
CN(C)CCc1ccccn1
[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
1
CNCCc1ccccn1
[C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
1
CN(C)CCc1ccccn1
[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
1
CCNCc1c(CSC)cnc(C)c1O
[C][C][N][C][C][=C][Branch1][Ring2][C][S][C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch2][O]
1
NC(=O)c1cccnc1
[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
1
CCN(CC)C(=O)c1cccnc1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
1
CCNCc1c(CSC)cnc(C)c1O
[C][C][N][C][C][=C][Branch1][Ring2][C][S][C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch2][O]
1
CC(C)NNC(=O)c1ccncc1
[C][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
1
C=CC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)[C@]2(C(=O)CO)O1
[C][=C][C][O][C@@H1][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][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][=N]
1
CCC1(CC)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1
[C][C][C][Branch1][Ring1][C][C][O][C@@H1][C][C@H1][C][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]
1
CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@]2(C(=O)CO)O1
[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C][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][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=N]
1
CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)C(Cl)CC3(C)[C@]2(C(=O)CO)O1
[C][C][Branch1][C][C][O][C@@H1][C][C][C][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][Cl][C][Branch1][C][Cl][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][#C]
1
COC(OC)C(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C
[C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C][C][C][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][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Ring2][Ring1][O][C]
1
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]
1
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)O[C@H](C)OC(=O)OCC)O1
[C][C][C][C@@H1][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][Branch2][Ring1][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][C][C][O][Ring2][Ring2][Branch1]
1
CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)[C@@H](Cl)CC3(C)[C@]2(C(=O)CF)O1
[C][C][Branch1][C][C][O][C@@H1][C][C][C][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][Cl][C@@H1][Branch1][C][Cl][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][F][O][Ring2][Ring1][#C]
1
CC1(C)O[C@@H]2C[C@H]3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)[C@@H](Cl)CC3(C)[C@]2(C(=O)CCl)O1
[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C][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][Cl][C@@H1][Branch1][C][Cl][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][Ring2][Ring1][#C]
1
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]
1
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3C(O)CC12C
[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][C][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][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C]
1
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]
1
CCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C
[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][C][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][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Ring2][Ring1][O][C]
1
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]
1
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]
1
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
[C][N][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]
1
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
[O][C][C][N][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]
1
CCSc1ccc2c(c1)N(CCCN1CCN(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][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1]
1
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[C][N][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]
1
CC(=O)c1ccc2c(c1)N(CCCN1CCN(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][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1]
1
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1]
1
CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
[C][C][Branch2][Ring1][C][C][N][C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][Ring1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
1
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[O][C][C][N][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]
1
CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
[C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1]
1
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1]
1
CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][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]
1
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
[O][C][C][N][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]
1
CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
[C][C][=Branch1][C][=O][O][C][C][N][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]
1
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
[C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N]
1
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[C][N][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]
1
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O.O.O
[C][C][Branch1][C][C][S][C@@H1][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][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O].[O].[O].[O]
0
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)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][N][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]
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][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]
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]
0
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
0
COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(Cl)c(Cl)c1
[C][O][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
0
C=NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1
[C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CC(=O)OCOC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C
[C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C]
0
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.[Na]
[C][C][Branch1][C][C][S][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O].[Na]
0
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][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][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][Ring1][Branch1][C][C][C]
0