Datasets:
zpn
/
bbbp

Dataset card Viewer Files Community
smiles
stringlengths
3
189
selfies
stringlengths
7
623
target
int64
0
1
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc([NH3+])n2)C(=O)N1S(=O)(=O)[O-]
[C][C@H1][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][NH3+1][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
0
NC(=O)OCC1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
[N][C][=Branch1][C][=O][O][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=N][\O][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
0
CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@H]1C)c1csc(N)n1
[C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring2][Ring1][C][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
0
CO/N=C(\C(=O)NC1C(=O)N(OCC(=O)O)[C@H]1C)c1csc(N)n1
[C][O][/N][=C][Branch2][Ring1][=Branch2][\C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][Ring1][#Branch2][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
0
CC1(C)[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=N][\O][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
0
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@@][Ring1][S][Ring1][Branch2][Ring1][=N]
1
CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5
[C][N][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][C][C][Ring1][#C][C][Ring2][Ring1][Ring1][C][Ring1][#C]
1
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5
[C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S]
1
CO[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
[C][O][C@H1][C][C][C@H1][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Branch1][#Branch1][C][C][N][Ring1][=N][C][C@H1][Ring2][Ring1][Ring1][O][Ring1][=Branch2]
1
CN1CCC23c4c5ccc(O)c4OC2CCCC3C1C5
[C][N][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][#Branch2][C][C][C][C][Ring1][=C][C][Ring2][Ring1][C][C][Ring1][=C]
1
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
[C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
0
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CCl
[C][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][=Branch1][C][=O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][Cl]
1
CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
[C][C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][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][=Branch1][C][=O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C]
1
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][Cl][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][=Branch1][C]
1
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
[C][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][=Branch1][C][=O][C][C@][Ring1][P][Branch1][C][C][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
1
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O]
0
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][N][S][Ring1][N][=Branch1][C][=O][=O]
0
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
[C][N][C][Branch1][Ring1][C][Cl][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Ring1][P][=Branch1][C][=O][=O]
0
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
[C][N][C][Branch1][N][C][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Ring2][Ring1][=Branch1][=Branch1][C][=O][=O]
0
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][S][Ring1][N][=Branch1][C][=O][=O]
0
CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
[C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][/C][=C][\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
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
[O][C][C][N][C][C][N][Branch2][Ring1][O][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][C][C][Ring2][Ring1][Branch2]
1
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
[O][C][C][N][C][C][N][Branch2][Ring2][Ring1][C][C][/C][=C][/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(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
[O][C][C][N][C][C][N][Branch2][Ring1][O][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][C][C][Ring2][Ring1][Branch2]
1
CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
[C][N][C][=Branch1][C][=O][C][C][N][C][C][N][Branch2][Ring1][O][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][C][C][Ring2][Ring1][Branch2]
1
CCC1(c2ccccc2)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
CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
[C][C][C][C][O][C][C][Branch2][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][Branch1][#Branch1][C][O][C][C][C][C][O][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N][=O][O][C][Branch1][C][N][=O]
1
CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
[C][C][C][C][O][C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][O][C][Branch1][C][N][=O]
1
CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][O][C][C][Ring2][Ring1][Ring2][=O]
1
CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O]
1
CN(C)CCC=C1c2ccccc2CCc2ccccc21
[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)CCC=C1c2ccccc2CCc2ccccc21
[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
CNCCC=C1c2ccccc2CCc2ccccc21
[C][N][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
C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
[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][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
CN(C)CC(=O)C=C1c2ccccc2CCc2ccccc21
[C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2
[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
1
CCCN(CCC)CCc1cccc2c1CC(=O)N2
[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
1
CCCN(CCC)CCc1cccc2c1CC(=O)N2
[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
1
CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2
[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
1
CCCN(CCC)CCc1cccc2c1CC(=O)N2
[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
1
CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][S][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][=N][Ring1][=Branch2][=C][Ring1][#C]
0
NC(N)=Nc1nc(-c2ccccc2)cs1
[N][C][Branch1][C][N][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
1
NC(N)=Nc1nc(-c2cccc(N)c2)cs1
[N][C][Branch1][C][N][=N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][S][Ring1][N]
1
CNC(=NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1
[C][N][C][=Branch1][Ring2][=N][C][#N][N][C][=C][C][=C][C][Branch1][S][C][=C][S][C][Branch1][#Branch1][N][=C][Branch1][C][N][N][=N][Ring1][=Branch2][=C][Ring1][#C]
0
NCCc1nc(-c2ccccc2)cs1
[N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
0
CCOC(=O)c1cncn1C(C)c1ccccc1
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
Cc1nccn1C(C)c1ccccc1
[C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CCOC(=O)c1cncn1C(C)c1ccc(F)cc1
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
1
COC(=O)c1cncn1C(C)c1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CCCOC(=O)c1cncn1C(C)c1ccccc1
[C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CN1C2CCC1CC(OC(=O)[C@H](CO)c1ccccc1)C2
[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
1
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
0
CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
0
CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccccc1)C2
[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
1
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
1
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
[C][N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CNCCC(Oc1ccccc1OC)c1ccccc1
[C][N][C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
[N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CNCC[C@@H](Oc1ccccc1C)c1ccccc1
[C][N][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CCC(C(N)=O)N1CCCC1=O
[C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][C][Ring1][Branch1][=O]
1
NC(=O)CN1CC(O)CC1=O
[N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][=O]
1
NC(=O)CN1CCCC1=O
[N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O]
1
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
[C][C][Branch1][C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][C][C]
1
O=C1CC(c2cccc(Br)c2)C(=O)N1
[O][=C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=N]
1
CCC1C(=O)NC(=O)C1(C)c1ccccc1
[C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CN1C(=O)CC(c2ccccc2)C1=O
[C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
1
CN1C(=O)CC(C)(c2ccccc2)C1=O
[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]
1
O=C(O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc21.[Cl-]
[O][=C][Branch1][C][O][C][C][C][C][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C].[Cl-1]
1
NC(=O)C1c2ccccc2CCc2ccccc21
[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
CN(C)C(=O)COC1c2ccccc2CCc2ccccc21
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
1
CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
[C][C][Branch2][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][N][Branch1][C][C][C]
1
C=CCN1C(=O)OC(C)C1=O
[C][=C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Ring1][#Branch1][=O]
1
CC1(C)OC(=O)NC1=O
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O]
1
CCC1(C)OC(=O)N(C)C1=O
[C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O]
1
CN1C(=O)OC(C)(C)C1=O
[C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O]
1
CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
[C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Branch2][C]
1
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)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][Cl][O][Ring2][Ring1][=C]
1
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)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][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C]
1
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
[C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C]
1
CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
[C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2]
0
CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1
[C][C][C][C@@H1][C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O][N][Branch1][C][C][C][Ring2][Ring1][N]
0
CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1
[C][C][C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][O][C][Branch1][Ring1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2]
0
CCCCCC1CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1
[C][C][C][C][C][C][C][N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C][O][C][Branch1][Ring1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][#Branch1]
0
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1.[Na+]
[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1].[Na+1]
0
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C=C\C#N)[C@H]2SC1
[C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][S][/C][=C][\C][#N][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1]
0
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
[C][O][C@@][Branch1][O][N][C][=Branch1][C][=O][C][S][C][C][#N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring1][N]
0
CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
[C][O][C@@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring1][#C]
0
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
[C][N][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][Ring2][Ring1][C]
1
Fc1ccccc1C1=NCCN(CC(F)(F)F)c2ccc(Cl)cc21
[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][P]
1
COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C
[C][O][C][C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C]
1
CN1c2ccccc2C(c2ccccc2Cl)=NCC1(Cl)CO
[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][C][Ring2][Ring1][C][Branch1][C][Cl][C][O]
1
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch2][=O]
0
CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O
[C][C][C][C][Branch1][C][C][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][N][=O]
1
C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O
[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][=N][=O]
1
CCCC(CC)C1(CC)C(=O)NC(=S)NC1=O
[C][C][C][C][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch2][=O]
1
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
[C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][Ring2][C][C][F][C][Ring1][=N][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2]
0
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C][Ring2][Ring1][#Branch1]
0
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][Branch1]
0
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][Ring2][Ring1][=Branch1]
0
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
[O][=C][Branch1][C][O][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]
0