Datasets:
SauravMaheshkar
/
tox21_SRp53

Dataset card Viewer Files Community
smiles
stringlengths
2
342
selfies
stringlengths
6
1.27k
target
int64
0
1
O=[N+]([O-])C(CO)(CO)CO
[O][=N+1][Branch1][C][O-1][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
0
CN=C=S
[C][N][=C][=S]
0
O=S(=O)([O-])NC1CCCCC1
[O][=S][=Branch1][C][=O][Branch1][C][O-1][N][C][C][C][C][C][C][Ring1][=Branch1]
0
Nc1nnnn1-c1ccccc1
[N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
O=CNNC=O
[O][=C][N][N][C][=O]
0
CC(C)CCCCCOC(=O)CCS
[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][S]
0
Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N
[C][C][=C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][=Branch2][=C][C][Branch1][C][C][=C][Ring1][S][N]
0
CN(C)C(=O)Nc1ccc(Cl)cc1
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
Nc1ccc(F)cc1
[N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
0
NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1
[N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
0
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
[C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O]
0
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
0
CCOC(=O)/C=C\C(=O)OCC
[C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C]
0
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][Ring1]
0
Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1
[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][=C][C][=C][Ring1][S][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N]
0
CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
0
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
0
Cc1cccc(C)c1NC(=O)c1ccc(N)cc1
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
0
CCOc1ccc(NC(C)=O)cc1
[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
0
CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1
[C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N]
0
O=S(=O)(O)c1ccc(Cl)cc1
[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
COC(CC(C)CCCC(C)(C)O)OC
[C][O][C][Branch1][P][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][O][C]
0
COc1ccc2ccccc2c1
[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
0
COc1nn(CSP(=S)(OC)OC)c(=O)s1
[C][O][C][=N][N][Branch1][=N][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][S][Ring1][=C]
0
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C]
0
CCCOC(=O)C(C)O
[C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O]
0
CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
[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@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C]
0
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
0
CCN(CC)C(=O)N(CC)CC
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C]
0
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O
[C][=C][C][N][C][=C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=C][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=C][C][Ring2][Ring2][Ring1][=O][C][Ring2][Ring2][Ring2][=O]
1
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
[C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][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][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
0
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
0
COc1ccc(OC)c(Cl)c1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2]
0
COc1ccc2c(c1)CCCC2=O
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O]
0
CCCC[N+](CCCC)(CCCC)CCCC
[C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]
0
COc1cc(C(=S)N2CCOCC2)ccc1O
[C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O]
0
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
[C][C][Branch1][C][C][Branch1][C][C][N][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CC(C)NCC(O)c1ccc(N)c(C#N)c1
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2]
0
O=[Si]=O
[O][=Si][=O]
0
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][Ring1][O][C][C][Ring2][Ring1][Ring1]
0
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@H1][C][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][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
0
COc1cc(CC#N)cc(OC)c1OC
[C][O][C][=C][C][Branch1][Ring2][C][C][#N][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C]
0
COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1
[C][O][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][O][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=N][Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]
0
CCC1(C)NC(=O)NC1=O
[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O]
0
NC1CCCCC1N
[N][C][C][C][C][C][C][Ring1][=Branch1][N]
0
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
0
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C]
0
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
[C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]
0
CC(=O)Nc1ccccc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CC[Hg]Sc1ccccc1C(=O)[O-]
[C][C][Hg][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
1
CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Ring1][#C]
0
C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O
[C][#C][C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring2][Ring1][Ring1][=O]
0
NCCCN(CCO)CCO
[N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
0
CC(C)(C)c1cc(O)ccc1O
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
0
CC(=O)/C=C/c1ccccc1
[C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
0
C[C@H](CCC(=O)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@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][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]
0
CCOc1ccc(N=Nc2ccc(N)cc2N)cc1
[C][C][O][C][=C][C][=C][Branch1][#C][N][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=C][Ring1][S]
0
CC1=NN(c2ccccc2)C(=O)C1
[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N]
0
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][O][C]
1
O=P([O-])([O-])OC[C@@]1(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O
[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@][Branch1][C][O][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
0
CCCC=O
[C][C][C][C][=O]
0
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
[O][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
0
CC(=O)c1cnccn1
[C][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1]
0
O=S(=O)(O)C(F)(F)F
[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
0
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
[C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
0
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C]
0
OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
[O][C][Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCOC(=O)c1ccccc1OC
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
0
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
O=C([O-])c1ccccc1O
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
0
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
[C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
Brc1c(NC2=NCCN2)ccc2nccnc12
[Br][C][=C][Branch1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=N][C][=C][N][=C][Ring1][S][Ring1][=Branch1]
0
C=CC(N)=O
[C][=C][C][Branch1][C][N][=O]
0
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
[C][C][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][C][C]
0
O=C(/C=C/c1ccccc1)NCCO
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O]
0
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
0
ClC(Cl)(Cl)Cl
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0
COc1cc(OC)c2ccc(=O)oc2c1
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][=N]
0
COc1nc(C)nc(N)n1
[C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2]
0
CN(C)c1ccc(N)cc1
[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
0
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[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][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]
0
COc1cc(CC(C)N)c(OC)cc1Br
[C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br]
0
c1ccc(CNCCNCc2ccccc2)cc1
[C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
0
Cc1cc(C)cc(OCC2CNC(=O)O2)c1
[C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][#C]
0
O=C(O)CCCCC(=O)O
[O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O]
0
CC(C)(C)S
[C][C][Branch1][C][C][Branch1][C][C][S]
0
NCCN
[N][C][C][N]
0
Cc1ccco1
[C][C][=C][C][=C][O][Ring1][Branch1]
0
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
0
CC(=O)OC1CC(C)OC(C)O1
[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][Ring1][Branch2]
0
Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
[C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][=C][Ring1][=C][C][C][Ring2][Ring1][N]
0
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2]
1
ClCC(Cl)(Cl)Cl
[Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1]
1
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
[C][C][/C][=Branch2][Ring1][P][=C][Branch1][N][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
Nc1cccc([N+](=O)[O-])c1
[N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
0
COc1ccc(Cc2cnc(N)nc2N)cc1OC
[C][O][C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][#C][O][C]
0
O=C1c2ccccc2-c2n[nH]c3cccc1c23
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][C][=C][C][Ring1][#C][=C][Ring1][=Branch2][Ring1][=Branch1]
1
CC(O)C1CCCCC1
[C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1]
0
CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S]
0