Datasets:
zpn
/
bbbp

Dataset card Viewer Files Community
smiles
stringlengths
3
189
selfies
stringlengths
7
623
target
int64
0
1
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2]
1
O=C(O)/C=C/C(=O)O.OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O].[O][C][C][O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2]
1
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
[C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2]
1
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C]
1
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1]
1
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=N][N][=C][N][Ring1][Branch1][Ring1][P]
1
CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
[C][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C]
1
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2]
1
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21
[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][C]
1
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21
[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Ring1][P]
1
COc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2]
1
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(=O)[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][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][#C][Branch1][C][C][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(=O)[C@H](C)[C@@H](O)[C@H]1C
[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][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#C][C]
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)(OC)C[C@@H](C)C(=O)[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][Ring1][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][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@](C)(F)C(=O)[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@][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Ring2][S][Branch1][C][C][O]
0
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
1
CC(=O)OC1CC[C@@]2(C)C([C@@H]1Br)[C@H](Br)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12
[C][C][=Branch1][C][=O][O][C][C][C][C@@][Branch1][C][C][C][Branch1][Branch1][C@@H1][Ring1][#Branch1][Br][C@H1][Branch1][C][Br][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch2]
1
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
1
CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N(C)C)C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C[C@@H]1O
[C][C][O][C@H1][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C@][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][S][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][=Branch2][O]
1
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1]
0
CC(C)(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
[C][C][Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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]
0
CC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
[C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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]
0
CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
[C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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]
0
Cc1ncc([N+](=O)[O-])n1CC(O)CCl
[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][Branch1][C][O][C][Cl]
1
CN=C(NC#N)NCCSCc1nc[nH]c1C
[C][N][=C][Branch1][Ring2][N][C][#N][N][C][C][S][C][C][N][=C][NH1][C][=Ring1][Branch1][C]
0
Cc1ncc([N+](=O)[O-])n1CCO
[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O]
1
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][Branch2][C]
1
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
[C][O][/N][=C][Branch2][Ring2][Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1]
1
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1
[C][O][/N][=C][Branch2][Ring2][Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][S][C@H1][Ring1][P][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1]
0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
[C][O][/N][=C][Branch2][Ring2][P][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][=O][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1]
0
COCCCC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CS[C@@H]2[C@H](NC(=O)/C(=N\OC)c3ccco3)C(=O)N12
[C][O][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@@H1][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=Branch1][Ring2][=N][\O][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][Ring1][P]
0
CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
[C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Ring1]
1
Clc1ccc2c(c1)C1CNCC1c1ccccc1O2
[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
1
Clc1ccc2c(c1)[C@H]1CNC[C@H]1c1ccccc1O2
[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][N][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
1
CN1C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1
[C][N][C][C@@H1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1]
1
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
1
CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@@H]1C
[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][C]
1
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C]
1
COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
[C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
1
Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O
[C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][F][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O]
1
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=C][Ring1][#C][F]
0
O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
[O][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring1][S]
1
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
[C][C][=C][N][Branch1][P][C@H1][C][C@H1][Branch1][Ring2][N][=N+1][=N-1][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O]
0
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][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]
1
Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][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]
0
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
[C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][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]
0
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
[C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][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]
0
CC(=O)NCCCOc1cccc(CN2CCCCC2)c1
[C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N]
1
OCCCOc1cccc(CN2CCCCC2)c1
[O][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N]
1
CC(=O)NCCCOc1cccc(CN2CCCCC2)c1
[C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N]
1
OCCCOc1cccc(CN2CCCCC2)c1
[O][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N]
1
CC(C)NCC(O)COc1cccc2ccccc12.[Cl]
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1].[ClH0]
1
CC(C)NCC(O)COc1cccc2ccccc12
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
0
CN=C(Cc1ccc2ccccc2c1)[NH2+]C.[Cl-]
[C][N][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH2+1][C].[Cl-1]
1
CC(Oc1cccc2ccccc12)/C(N)=N/O
[C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][/C][Branch1][C][N][=N][/O]
1
CCN1C(=O)NC(c2ccccc2)C1=O
[C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
1
CCC1(c2ccccc2)NC(=O)N(C)C1=O
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O]
1
CCC1(c2ccccc2)C(=O)NC(=O)N1C
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][=N][C]
1
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CCN1CCN(c2ccccc2)CC1
[C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
1
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4OC)CC3)c2cc1OC
[C][O][C][=C][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C]
1
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
[C][O][C][=C][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]
1
CC(C)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
[C][C][Branch1][C][C][N][C][C][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][S]
1
CC1NCCOC1c1ccccc1
[C][C][N][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
C[C@H]1[C@H](c2ccccc2)OCCN1C
[C][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][N][C]
1
O=C1CN=C(C2=CCCCC2)c2cc(Cl)ccc2N1
[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C]
1
CN1C(=O)CN=C(C2=CCCCC2)c2cc([N+](=O)[O-])ccc21
[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Branch1]
1
CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21
[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
1
CNCCCN1c2ccccc2C(C)(C)c2ccccc21
[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
1
CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21
[C][N][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C]
1
CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
1
Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1]
1
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]
1
CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1]
1
COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NN=C(C)C2
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Branch1][C][C][C][Ring2][Ring1][Ring1]
1
CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
[C][C][C][C][Branch1][C][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch2]
1
COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN=C(C)C2
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][N][=C][Branch1][C][C][C][Ring2][Ring1][Ring1]
1
CCCCNCC1COc2cccc(OCC)c2O1.[Cl-].[H+]
[C][C][C][C][N][C][C][C][O][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][O][Ring1][=N].[Cl-1].[H+1]
1
CCCCNCC1COc2ccccc2O1
[C][C][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
1
CC(C)CCNCC1COc2ccccc2O1
[C][C][Branch1][C][C][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
1
Nc1ncc2ncn(COCCO)c2n1
[N][C][=N][C][=C][N][=C][N][Branch1][=Branch1][C][O][C][C][O][C][Ring1][#Branch2][=N][Ring1][=C]
1
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
[C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Ring1][C][C][N][C][=N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][O][C][Branch1][C][C][=O]
1
CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21
[C][C][Branch1][C][C][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][O][C][N][C][=N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring1][#Branch2]
1
CCN(CC)CCOC1(c2ccc(Cl)cc2)CCCCC1
[C][C][N][Branch1][Ring1][C][C][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N]
1
CCNC1(c2ccccc2)CCCCC1
[C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
1
COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1.[Cl-].[H+]
[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][P].[Cl-1].[H+1]
1
CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.[Cl-].[H+]
[C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][O][C][C][N][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#C][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1].[Cl-1].[H+1]
1
CC(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
[C][C][Branch1][C][C][C@@][Branch1][C][O][C][C][N][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1]
1
c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][N][C][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1]
1
C[N+](C)([O-])CC/C=C1/c2ccccc2C=Cc2c(Cl)cccc21
[C][N+1][Branch1][C][C][Branch1][C][O-1][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][S]
1
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc21
[C][N][Branch1][C][C][C][C][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
CCC[C@@](C)(O)[C@H]1CC23C=CC1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5
[C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C][=C][C][Ring1][=Branch1][Branch1][Ring1][O][C][C@H1][O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][Ring1][#Branch2][C][Ring1][=N][Ring2][Ring1][Ring1][C][C][N][Branch1][C][C][C][Ring2][Ring1][Branch2][C][Ring1][=Branch2]
1
C=CCN1CCC23c4c5ccc(O)c4OC2C2(OC)C=CC3(CC2[C@](C)(O)CCC)C1C5
[C][=C][C][N][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][#Branch2][C][Branch1][Ring1][O][C][C][=C][C][Ring1][S][Branch1][#C][C][C][Ring1][Branch2][C@][Branch1][C][C][Branch1][C][O][C][C][C][C][Ring2][Ring1][N][C][Ring2][Ring1][Branch2]
1
CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5
[C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][=C][C][Ring1][=Branch1][Branch1][Ring1][O][C][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Ring1][S][C][C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][C][Ring1][=Branch2]
1
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S]
1
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring1]
1
O=C(Oc1ccccc1C(=O)O)c1ccccc1O
[O][=C][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
1
Cn1c(=O)c2c(ncn2CCNCC(O)c2ccc(O)c(O)c2)n(C)c1=O
[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][=C][N][Ring1][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O]
0
CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.[Cl-].[H+]
[C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][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].[Cl-1].[H+1]
1
CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1
[C][C][Branch2][Ring1][O][N][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][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
1