Datasets:
zpn
/
bbbp

Dataset card Viewer Files Community
smiles
stringlengths
3
189
selfies
stringlengths
7
623
target
int64
0
1
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
[C][C][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C@H1][O][C][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][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][Ring1][#Branch2][O]
0
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
[C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#C][O][C@H1][O][C][Branch1][Ring1][C][N][=C][C][C@H1][Ring1][Branch2][N][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][C][N][O][C][C@][Ring2][Ring1][O][Branch1][C][C][O]
0
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O
[C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring2][Branch1][N][=O]
0
CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O
[C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring2][Branch1][N][=O]
0
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][/C][=Branch1][Ring2][=N][\O][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][P][Branch1][C][C][O]
0
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][/C][=Branch1][=Branch2][=N][/O][C][O][C][C][O][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O]
0
CNCC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
[C][N][C][C][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Branch2][Ring1][#C][S][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@H1][Ring1][Branch2][C@H1][Ring1][=C][C][C][N][Ring2][Ring1][Branch1]
0
C[C@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)C12.O.O.O
[C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring2][S][C@@H1][C][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2].[O].[O].[O]
0
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
[C][O][C@@H1][C@@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][S][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][S][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Ring2][O][C][Branch1][C][C][=O]
0
CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C\C(O)C(C)CC(CC=O)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)C1OC
[C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][/C][=C][/C][=C][\C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][=O][C][Branch2][Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][N][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][Ring1][=C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][=Branch2][O][C][Ring2][Branch1][C][O][C]
0
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CC#N)[C@@H]2SC1.[Na+]
[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][#N][C@@H1][Ring1][O][S][C][Ring2][Ring1][C].[Na+1]
0
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[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][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
0
CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1
[C][C][/C][=C][Branch2][Ring2][Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
0
Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.O.O
[N][C][=N][C][Branch2][Ring2][=Branch1][/C][=Branch1][Branch2][=C][/C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][=C][S][Ring2][Ring1][#Branch2].[O].[O]
0
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(N)c4ccc(O)cc4)[C@H]3SC2)s1
[C][C][=N][N][=C][Branch2][Ring2][P][S][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][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2][S][Ring2][Ring1][#C]
0
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](O)c4ccccc4)[C@H]3SC2)s1
[C][C][=N][N][=C][Branch2][Ring2][=C][S][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][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][=C]
0
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN
[C][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][C][O][C@H1][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][N][C][C][C@H1][Ring1][=Branch2][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][N]
0
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
[N][C][C@H1][O][C@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch2][N][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
0
CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)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][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
0
C=CCSCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]
[C][=C][C][S][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-1].[Na+1]
0
COC(=O)C(c1ccccc1)C1CCCCN1
[C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1]
1
CC(=O)OC(c1ccccc1)C1CCCCN1
[C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1]
1
O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
[O][=C][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
1
O=C(CCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
[O][=C][Branch2][Ring1][=N][C][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][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
OCCN1CCCN(CCCN2c3ccccc3Sc3cc(C(F)(F)F)ccc32)CC1.[Cl-].[Cl-].[H+].[H+]
[O][C][C][N][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][N].[Cl-1].[Cl-1].[H+1].[H+1]
1
OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[O][C][C][N][C][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][N]
1
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C]
0
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C]
0
O=[N+]([O-])c1cc[nH]c1NCCSCc1ccccn1
[O][=N+1][Branch1][C][O-1][C][C][=C][NH1][C][=Ring1][Branch1][N][C][C][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
1
Cc1cc(C(C)(C)SC(C)(C)CNc2[nH]ccc2[N+](=O)[O-])nc(C)c1C
[C][C][=C][C][Branch2][Ring1][=C][C][Branch1][C][C][Branch1][C][C][S][C][Branch1][C][C][Branch1][C][C][C][N][C][NH1][C][=C][C][=Ring1][Branch1][N+1][=Branch1][C][=O][O-1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C]
1
CCC1(c2ccccc2)CCC(=O)NC1=O
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
1
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
[C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
1
CN(C)CC/C=C1/c2ccccc2COc2ccccc21.[Cl-].[H+]
[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C].[Cl-1].[H+1]
1
CN(C)CCC=C1c2ccccc2COc2ccccc21
[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@H]1CN1CCCC1
[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1]
1
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[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][C][=C][N][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1]
0
CCCNC(=O)c1ccc2c(c1)N([C@@H](C)CN1CCCC1)c1ccccc1S2
[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C@@H1][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1]
1
CCCNC(=O)c1ccc2c(c1)N([C@H](C)CN1CCCC1)c1ccccc1S2
[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C@H1][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1]
1
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
[O][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N]
1
CC[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(CC2CC2)C(C4)[C@H]13
[C][C][C@H1][C][C][=Branch1][C][=O][C@@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C@@][Ring1][O][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][Ring2][C][Ring1][N][C@H1][Ring2][Ring1][=Branch2][Ring1][O]
1
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1]
0
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1]
1
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
[C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C]
1
CN(C)CCC=C1c2ccccc2Sc2ccccc21
[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
1
NC(=O)N1c2ccccc2C=Cc2ccccc21
[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
CN(C)CCCN1c2ccccc2C=Cc2ccccc21
[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(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@H]1CN1CCCC1
[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][O][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1]
1
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[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][C][O][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1]
1
CN(C(=O)Cc1ccccc1N)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1
[C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][N][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1ccccc1
[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][=C][C][=C][C][=C][Ring1][=Branch1]
1
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=O]
1
CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
[C][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O]
1
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][C][O][C][Branch1][C][C][=O]
1
CCC1(O)CCN2CCc3ccc(C)cc3C2C1
[C][C][C][Branch1][C][O][C][C][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Ring1][S]
1
COC(=O)C1=CCCN(C)C1
[C][O][C][=Branch1][C][=O][C][=C][C][C][N][Branch1][C][C][C][Ring1][#Branch1]
1
CO/N=C/C1=CCCN(C)C1
[C][O][/N][=C][/C][=C][C][C][N][Branch1][C][C][C][Ring1][#Branch1]
1
NC12CC3CC(CC(C3)C1)C2.[Cl-].[H+]
[N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2].[Cl-1].[H+1]
1
CC12CC3CC(C)(C1)CC(N)(C3)C2
[C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N]
1
CC(=O)Nc1nnc(S(N)(=O)=O)s1
[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2]
1
CC(=O)Nc1nnc(S(N)(=O)=O)s1
[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2]
1
COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
[C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Branch1][O]
0
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC
[C][O][C][=Branch1][C][=O][C][C][C][C][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C][Ring2][Ring1][Ring1][C][C][Branch1][Ring1][O][C][C][Ring2][Ring1][=Branch2][O][C]
1
CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C]
0
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C]
0
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2[C@H]1CN1CCCC1
[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1]
0
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2[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][C][NH1][C][=N][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1]
0
C1CC1
[C][C][C][Ring1][Ring1]
1
COC1(F)C(F)(F)C1(F)Cl
[C][O][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][Branch1][C][F][Cl]
1
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
[C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C]
1
Cc1cc(=O)n(-c2ccccc2)n1C
[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C]
1
CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
[C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O]
0
NC(=O)C1CCCCO1
[N][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][=Branch1]
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]
1
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
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]
1
CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
[C][O][C@@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][C@@H1][Ring1][#Branch2][Ring2][Ring1][=Branch2]
0
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
[C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][O][Ring1][S]
1
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
[C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][O][Ring1][S]
1
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
[C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2]
0
C[NH+]O.Cc1oc(C(C)(C)N(C(C)(C)N)C(C)(C)N)c(C)c1C.[OH-]
[C][NH1+1][O].[C][C][O][C][Branch2][Ring1][O][C][Branch1][C][C][Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][N][=C][Branch1][C][C][C][=Ring2][Ring1][C][C].[OH1-1]
1
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][=C][Branch1][C][N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
0
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][N][N][C@H1][Branch1][C][O][C@H1][Ring1][=N][N][=C][Branch1][C][N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O]
0
COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1.[Cl-].[Cl-].[Cl-].[H+].[H+].[H+]
[C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][#C].[Cl-1].[Cl-1].[Cl-1].[H+1].[H+1].[H+1]
0
Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1
[C][C][=C][C][=C][Branch2][Ring1][S][C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][C][C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][NH1][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][O]
0
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]
0
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]
1
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
[C][C][Branch1][C][C][N+1][Branch1][C][C][Branch2][Ring1][N][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][C][C].[Br-1]
0
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
[C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
0
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
[O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
[O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1
Clc1cccc(Cl)c1NC1=NCCN1
[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=N][C][C][N][Ring1][Branch1]
1
Fc1cccc(Br)c1NC1=NCCN1
[F][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=N][C][C][N][Ring1][Branch1]
1
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][P][Cl]
0
Cc1cccc(Nc2ccccc2C(=O)O)c1C
[C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S][C]
0
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(=O)/C(=C(/N)O)C(=O)C(N(C)C)C3C(O)C12
[C][=C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][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][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][#C][C][Branch1][C][O][C][Ring2][Ring1][S][Ring2][Ring1][Branch1]
0
C=C1c2cccc(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]12
[C][=C][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][#C][Ring2][Ring1][Branch1]
0
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2]
0
CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
0
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1