Datasets:
SauravMaheshkar
/
tox21_SRp53

Dataset card Viewer Files Community
smiles
stringlengths
2
342
selfies
stringlengths
6
1.27k
target
int64
0
1
NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
[N][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
0
CCCOC(=O)c1cc(O)c(O)c(O)c1
[C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
0
O=[N+]([O-])c1ccccc1[N+](=O)[O-]
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
0
NNC(=O)CCCCC(=O)NN
[N][N][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][N]
0
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1
[O][=S][=Branch1][C][=O][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
0
Nc1ccc(C(=O)NCC(=O)O)cc1
[N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N]
0
CCCCC(=O)[O-]
[C][C][C][C][C][=Branch1][C][=O][O-1]
0
N#CCCl
[N][#C][C][Cl]
0
CCCCn1cc[n+](C)c1C
[C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1][C]
0
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring1][=C][O]
0
OCCc1ccccn1
[O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
0
O=C(O)c1ccc[n+]([O-])c1
[O][=C][Branch1][C][O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1]
0
CC1=Nc2ccccc2C1(C)C
[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][C][C]
0
CC1(C)CON(Cc2ccccc2Cl)C1=O
[C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O]
0
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
[C][C][=C][C][=C][Branch2][Branch1][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1]
0
Cc1c(Cl)cccc1[N+](=O)[O-]
[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
0
O=C(O)CONC(=O)c1ccccc1
[O][=C][Branch1][C][O][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
O=C(O)c1ccccc1[N+](=O)[O-]
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
0
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O
[C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C@H1][Ring2][Ring1][O][O]
0
NCCc1cc(O)c(O)cc1O
[N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
0
Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C
[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][S][C]
0
O=C(O)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][F]
0
CO[Si](OC)(OC)c1ccccc1
[C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring2][Ring1][O][I]
0
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2]
0
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2]
0
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
[C][O][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][=N][Ring1][P]
0
CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
[C][N][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][C][C][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C]
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-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@@H1][Ring1][P][Ring2][Ring1][N]
0
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-]
[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1].[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
0
[PbH2+2]
[PbH2+2]
0
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
0
N#CC(O)c1ccccc1
[N][#C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N
[C][N][/C][=Branch2][Ring1][Branch2][=N][\C][=C][C][=C][Branch1][=N][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][=C][Ring1][=C][N][C][#N]
0
Cc1cccc2[nH]nnc12
[C][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1]
0
ClC(Cl)C(Cl)(Cl)Cl
[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
[C][C][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][C][C][C]
0
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2]
[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Cu+2]
0
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][O]
0
C=C(C)CCl
[C][=C][Branch1][C][C][C][Cl]
0
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
[O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][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]
0
NC/C=C/C(=O)O
[N][C][/C][=C][/C][=Branch1][C][=O][O]
0
CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1
[C][N][C][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2]
0
CCC(C)(C)C1CCC(O)CC1
[C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1]
0
CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C@H1][C][C][C@H1][Branch2][Ring1][#C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C]
0
CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1
[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C]
0
COc1cc(OC)c(OC)cc1C=O
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=O]
0
O=C1Cc2cc(Cl)ccc2N1
[O][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2]
0
CC(C)(Oc1ccc(Cl)cc1)C(=O)O
[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
0
O=S1(=O)OCCO1
[O][=S][=Branch1][C][=O][O][C][C][O][Ring1][=Branch1]
0
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][O][C][C][Ring2][Ring1][Branch1]
0
CC(=O)c1cccnc1
[C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
0
COC(=O)c1nc(Cl)c(Cl)nc1N
[C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][N]
0
CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
[C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F]
0
COCC(C)N
[C][O][C][C][Branch1][C][C][N]
0
NCCS
[N][C][C][S]
0
CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N
[C][C][O][C][=Branch1][C][=O][O][C][C][/C][Branch1][=Branch2][S][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][\C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N]
0
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
[N][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
0
O=CN1CCCCC1
[O][=C][N][C][C][C][C][C][Ring1][=Branch1]
0
C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
0
CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
0
CCCCCCOc1ccc(N)cc1
[C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
0
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1]
0
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2]
0
O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
[O][=P][Branch1][C][O][Branch1][C][O][C][Branch1][C][O][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][O][O]
0
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1]
0
CCOC(=O)NC(O)C(Cl)(Cl)Cl
[C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)C(O)CN)OC[C@]1(C)O
[C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][Ring1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][O][C][N][O][C][C@][Ring2][Ring2][Ring1][Branch1][C][C][O]
0
CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
[C][C][S+1][Branch1][C][C][C][C].[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
C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1
[C][=C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][#C]
0
C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
[C][C][N][C][C][N][Ring1][=Branch1].[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
0
Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
0
O=Cc1cccc(Br)c1
[O][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]
0
O=S(=O)(O)c1cc(I)c(O)c2ncccc12
[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1]
0
CCOP(=O)(N=C1SCCS1)OCC
[C][C][O][P][=Branch1][C][=O][Branch1][=Branch2][N][=C][S][C][C][S][Ring1][Branch1][O][C][C]
0
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
[Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]
0
C=CCCCCCCCCCCC
[C][=C][C][C][C][C][C][C][C][C][C][C][C]
0
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
0
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]
0
O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]
0
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2]
0
O=S(=O)(O)NC1CCCCC1
[O][=S][=Branch1][C][=O][Branch1][C][O][N][C][C][C][C][C][C][Ring1][=Branch1]
0
O=C(O)c1nc(Cl)ccc1Cl
[O][=C][Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
0
C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
[C][C@H1][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C].[C][C@H1][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C]
0
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N]
0
Cc1ccccc1Br
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
0
C=CC(C)(CCC=C(C)C)OC=O
[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=O]
0
CCCC(=O)C(CC)Sc1ccoc1C
[C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][S][C][C][=C][O][C][=Ring1][Branch1][C]
0
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
[C][C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][N][C]
1
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
0
COc1cc(NCCCC(C)N)c2ncccc2c1
[C][O][C][=C][C][Branch1][#Branch2][N][C][C][C][C][Branch1][C][C][N][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P]
1
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
0
CCCOC(=O)CCCCC(=O)OCCC
[C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C]
0
O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1
[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C]
0
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
[C][N+1][Branch1][S][C][C][C][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][S]
0
CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21
[C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O]
0
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
[C][C][N+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1]
1
O=Cc1cc(O)ccc1Br
[O][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Br]
0
CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
[C][N][Branch1][N][C][C][Branch1][C][C][C][C][C][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O]
0