Datasets:
SauravMaheshkar
/
tox21_SRp53

Dataset card Viewer Files Community
smiles
stringlengths
2
342
selfies
stringlengths
6
1.27k
target
int64
0
1
Cc1cnc(C(=O)O)c[n+]1[O-]
[C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N+1][Ring1][=Branch2][O-1]
0
CCC(C(N)=O)N1CCCC1=O
[C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][C][Ring1][Branch1][=O]
0
Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1
[Br][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][C][Branch1][C][Br][=C][Ring1][S]
0
O=C(O)c1cc(O)c2ccccc2c1O
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O]
0
O=Cc1ccco1
[O][=C][C][=C][C][=C][O][Ring1][Branch1]
0
CCCCC
[C][C][C][C][C]
0
Cc1cnc(C)c(C)n1
[C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2]
0
O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
[O][=N+1][Branch1][C][O-1][O][C@@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@@H1][Ring1][Branch1][O]
0
CC(C)CC(=O)OCc1ccccc1
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][C][Branch1][=Branch2][S][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1]
0
O=S(=O)(Cl)Cl
[O][=S][=Branch1][C][=O][Branch1][C][Cl][Cl]
0
N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1
[N][Pt][Branch1][C][N][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O][Ring1][N]
0
CC(C)OC(=O)Nc1ccccc1
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
[C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2]
0
CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@H]1C
[C][C][C][=Branch1][C][=O][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C@H1][Ring1][=N][C]
0
O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][O]
0
CCCCCCC(=O)OCC
[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
0
CCC1(c2cnc[nH]2)Cc2ccccc2C1
[C][C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]
0
O=[N+]([O-])c1ccc2[nH]ncc2c1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
0
C=CCOCC(O)CO
[C][=C][C][O][C][C][Branch1][C][O][C][O]
0
CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][/C][=N][/N][C][Branch1][C][N][=S][C][=C][Ring1][N]
0
O=C(O)C(=O)O
[O][=C][Branch1][C][O][C][=Branch1][C][=O][O]
0
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][S]
0
C[C@H](N)C(=O)c1ccccc1
[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCCCCCC/C=C\CCCCCCCC(=O)OCCO
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O]
0
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
[Cl][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2]
0
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1
[C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C]
0
CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O
[C][C][Branch1][=N][C][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O]
0
CNC(=S)NN
[C][N][C][=Branch1][C][=S][N][N]
0
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2]
[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[Ba+2]
0
O=C(O)/C=C\C(=O)O
[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
0
C=CCOC(=O)c1ccccc1C(=O)OCC=C
[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C]
0
O=c1c(-c2ccccc2)c1-c1ccccc1
[O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
[C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][#Branch1][C][C]
1
CCCCC=O
[C][C][C][C][C][=O]
0
Cc1c(N)cccc1[N+](=O)[O-]
[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
0
O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][NH1][Ring1][O]
0
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
[C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][=C][C]
0
CC1CN(c2ccccc2)NC1=O
[C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O]
0
CN1C(C)(C)CCCC1(C)C
[C][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C]
0
Nc1cc(C(=O)O)ccc1Cl
[N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Cl]
0
CC(=O)N[C@@H](CCC(=O)O)C(=O)O
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
0
C#CCN[C@@H]1CCc2ccccc21
[C][#C][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
0
CC(C)=CCC/C(C)=C/COC=O
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O][C][=O]
0
CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=C][C][C][C][C][C][#C][C][C][C][C][#C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O]
0
CC(C)(C)C(=O)C(Cl)Cl
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl]
0
CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
0
COc1ccc(C=CC(=O)OCCC(C)C)cc1
[C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][=C][Ring1][S]
0
CC1=CC[C@H](C(C)C)C=C1
[C][C][=C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
0
CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1
[C][C][Branch1][C][C][Branch1][Ring2][N][=C][=O][C][=C][C][=C][C][Branch1][O][C][Branch1][C][C][Branch1][C][C][N][=C][=O][=C][Ring1][N]
0
CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl
[C][C][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
0
CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
[C][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P]
0
NCC1CCCC(CN)C1
[N][C][C][C][C][C][C][Branch1][Ring1][C][N][C][Ring1][Branch2]
0
CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
0
c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
[C][=C][C][=C][Branch2][Ring1][#Branch1][O][P][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
0
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
[C][N+1][Branch1][C][C][Branch2][Ring1][P][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]
0
CC1=CC2C3CC(C=C3C)C2C1
[C][C][=C][C][C][C][C][Branch1][=Branch1][C][=C][Ring1][Branch1][C][C][Ring1][Branch2][C][Ring1][O]
0
O=C(O)c1ccccc1OP(=O)(O)O
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O]
0
C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
[C][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring2][Branch1][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch2][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][C][=Branch1][C][=O][O]
0
CCCOC(=O)c1ccccc1
[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
[O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
0
COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][O][C]
0
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
[C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2]
0
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)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@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]
0
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)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][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][C][=Branch1][C][=O][=O]
0
CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2
[C][N][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
0
Oc1ccc(Cl)c(Cl)c1Cl
[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
0
CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC
[C][C][O][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C][N][C][C][C][=C][Branch1][S][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][O][O][C][C][=C][Ring2][Ring2][Branch2][O][C]
0
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O]
1
NS(=O)(=O)c1ccc(C(=O)O)cc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
0
COc1cccc2sc(N)nc12
[C][O][C][=C][C][=C][C][S][C][Branch1][C][N][=N][C][Ring1][#Branch2][=Ring1][=Branch1]
0
Nc1cccc(O)c1
[N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
0
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1]
0
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=N+1][Ring1][=C][C][C][Ring2][Ring1][=Branch1]
0
CCCCCC/C=C/C=O
[C][C][C][C][C][C][/C][=C][/C][=O]
0
CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
[C][C][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O]
0
Cc1ncc(CO)c(CO)c1O
[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O]
0
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
[O][=C][Branch2][Ring1][=N][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
O=C1c2ccccc2C(=O)c2cc(Cl)ccc21
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][S]
0
Cc1cc(Cl)ccc1OCC(=O)O
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O]
0
O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][=C][Ring2][Ring1][C]
0
O=c1[nH]c2ccccc2n1C1CCNCC1
[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1]
0
C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
[C][=C][C][N][C][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#C]
0
CC1CN1P(=O)(N1CC1C)N1CC1C
[C][C][C][N][Ring1][Ring1][P][=Branch1][C][=O][Branch1][#Branch1][N][C][C][Ring1][Ring1][C][N][C][C][Ring1][Ring1][C]
0
CC(C)CC#N
[C][C][Branch1][C][C][C][C][#N]
0
C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)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][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
0
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
[N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][S][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
[C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][#Branch2][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch2][C]
1
N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
[N][=C][Branch1][C][N][N][C][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][C][S][S][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring2][S][=O]
0
Cc1cc2nc(N)sc2cc1C
[C][C][=C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C]
0
O=C(O)c1cccc(O)c1
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
0
Cc1ccc2oc(=O)ccc2c1
[C][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
0
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21
[O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Ring1][O]
0
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C]
0
Nc1ccc(N)c([N+](=O)[O-])c1
[N][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
0
Cc1cc(C)cc([N+](=O)[O-])c1
[C][C][=C][C][Branch1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
0
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][C]
1
CC(=O)c1ccc(C)cc1
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
0
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N]
0
OCCCBr
[O][C][C][C][Br]
0