Datasets:
SauravMaheshkar
/
tox21_SRp53

Dataset card Viewer Files Community
smiles
stringlengths
2
342
selfies
stringlengths
6
1.27k
target
int64
0
1
P#[In]
[P][#In]
0
CCCCCCOCCO
[C][C][C][C][C][C][O][C][C][O]
0
C=CC1CC=CCC1
[C][=C][C][C][C][=C][C][C][Ring1][=Branch1]
0
O=C(CCl)c1ccc(Cl)cc1Cl
[O][=C][Branch1][Ring1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
1
CCCCNC(=O)NCCCC
[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C]
0
CCN(CC)C(=O)SCc1ccc(Cl)cc1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
C[C@@H]1[C@H](O)[C@@H](C)C=CC=CCCC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[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][O][C@][Branch1][C][O][Branch2][Ring2][Branch1][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@@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
CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-]
[C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
0
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][S][O][C][O][Ring1][=Branch1]
1
O=S(=O)(Cl)c1ccccc1
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
O=C(c1ccccc1)c1cccc(O)c1
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
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
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][O][C][#C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][C]
0
CC(C)CCC[C@@H](C)[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][C][C][C][C][C@@H1][Branch1][C][C][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
Cc1cc(Cl)ccc1/N=C/N(C)C
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][/N][=C][/N][Branch1][C][C][C]
0
CCOCCO
[C][C][O][C][C][O]
0
Nc1cccc(C(F)(F)F)c1
[N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
0
Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O
[C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][O]
1
[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
[N-1][=N+1][=C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
0
O=P([O-])([O-])OP(=O)([O-])[O-]
[O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
0
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S]
0
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
[O][=C][Branch1][Ring1][N][O][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][C][O][C][C][Ring2][Ring1][Branch2]
0
CCCCCCCCCCCCOC(C)=O
[C][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
0
C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2
[C][N@+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Branch1]
0
COc1ccc(C(C)=O)cc1
[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2]
0
CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
[C][C][Branch1][C][C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring2][Branch2][Ring2][Ring1][O]
0
CN1CCCN=C1/C=C/c1cccs1
[C][N][C][C][C][N][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][S][Ring1][Branch1]
0
CCCCCCCCCOC(=O)c1ccc(O)cc1
[C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
0
COc1ccccc1N
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
0
O=[N+]([O-])c1ccccc1CCl
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Cl]
0
O=S(=O)([O-])c1ccc2cc(O)ccc2c1
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
0
CCn1ccnc1CC1COc2ccccc2O1
[C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
0
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
[C][O][C][=C][N][=C][Branch1][Ring1][O][C][N][N][=C][Branch2][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][C][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][=C][Ring2][Ring1][Branch2]
0
CCCOC(OCCC)OCCC
[C][C][C][O][C][Branch1][Branch1][O][C][C][C][O][C][C][C]
0
CCN(CC)N(O)N=O.CCNCC
[C][C][N][Branch1][Ring1][C][C][N][Branch1][C][O][N][=O].[C][C][N][C][C]
0
N#CSc1ccc(N)c([N+](=O)[O-])c1
[N][#C][S][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
0
CC(=O)Nc1ccc(C(=O)O)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
0
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Ring1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O]
0
COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2]
0
O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
1
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
[C][#C][C@][Branch1][C][O][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@@][Ring1][#C][Ring2][Ring1][Ring1][C][C]
0
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1
[C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
0
N#Cc1ccccn1
[N][#C][C][=C][C][=C][C][=N][Ring1][=Branch1]
0
O=c1[nH]ncc2ccccc12
[O][=C][NH1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
0
O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][NH1][C][=C][Branch1][#Branch1][NH1][C][=Ring1][=Branch1][Ring1][O][C][Branch1][C][Cl][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][Ring2][Ring1][Ring1]
0
CCCCCOC(=O)CCC
[C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C]
0
CCN(N=O)C(N)=O
[C][C][N][Branch1][Ring1][N][=O][C][Branch1][C][N][=O]
0
CC1(C)CC(O)CC(C)(C)N1[O]
[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][OH0]
0
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
[N][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S]
1
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
[C][C][Branch1][C][C][C][=C][C][=C][C][C@@H1][C@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring1]
0
COCCOCCOC
[C][O][C][C][O][C][C][O][C]
0
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
[C][C][C][=C][Branch2][Ring2][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][S][C][O][N][=Ring2][Ring1][#Branch2]
0
Cc1cc(O)c(C)c(C)c1O
[C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][O]
0
Oc1ccc(Cl)cc1
[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][N][N][Branch1][Ring1][C][C][C][C][N][Branch1][C][C][C]
0
C=CCCCC
[C][=C][C][C][C][C]
0
Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][O]
0
Cl[Ba]Cl
[Cl][Ba][Cl]
0
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C]
0
CCOc1ccccc1OCC
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C]
0
CC(=O)OCCC(C)C
[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C]
0
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
[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][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
0
CCCCCCN
[C][C][C][C][C][C][N]
0
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
[C][C][Branch1][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][Ring1][O][C][=Branch1][C][=O][O]
0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1
[C][O][/N][=C][Branch2][Branch1][Branch1][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][S][Ring1][#Branch2][C][S][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1]
0
CN(C)c1ccc(N=O)cc1
[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2]
1
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
[Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
[C][C][C][C][C][C][C][C][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
COc1cc(CC(C)N)cc2c1OCO2
[C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch2][O][C][O][Ring1][Branch1]
0
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
[C][C][=C][C][=C][Branch2][Ring1][O][C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
0
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCN[C@@H](C)c3ccccc3)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1
[C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][C][Branch1][C][N][C][Branch1][C][N][=O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2][=C][S][Ring2][Ring1][=Branch2][C][Branch1][C][C][O][C][Branch2][Ring2][=N][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Ring1][=N][O][C][=C][NH1][C][=N][Ring1][Branch1]
1
CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1
[C][C][C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCCOC(O)CC
[C][C][C][C][O][C][Branch1][C][O][C][C]
0
CCCC(C)C(=O)OCC
[C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C]
0
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
[C][O][C][C][C][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2]
0
CC(C)(C)c1ccc(C(=O)O)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
0
CCSC(=O)N(CC)CC
[C][C][S][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C]
0
CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][=Branch2][=O][=C][Branch1][C][Cl][C][=C][Ring1][P][Cl]
0
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)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][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N]
0
CCCCCCCCCC(C)=O
[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][=O]
0
CC1(CO)CN(c2ccccc2)NC1=O
[C][C][Branch1][Ring1][C][O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=N][=O]
0
O=C1CCCC=CCCCCCCCCCC1
[O][=C][C][C][C][C][=C][C][C][C][C][C][C][C][C][C][C][Ring1][S]
0
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
[C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2]
0
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O]
1
F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2
[F][/C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][/C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]
0
O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1
[O][=C][O][C][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@H1][Ring1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
0
ON=C1C=CC(=NO)C=C1
[O][N][=C][C][=C][C][=Branch1][Ring1][=N][O][C][=C][Ring1][Branch2]
0
CN(C)CCCCCCN(C)C
[C][N][Branch1][C][C][C][C][C][C][C][C][N][Branch1][C][C][C]
0
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][Branch1][C][Br][C][Ring1][=Branch2][=O]
0
O=C(O)CSCC(=O)NC1CCSC1=O
[O][=C][Branch1][C][O][C][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O]
0
Clc1sc(Cl)c(Cl)c1Cl
[Cl][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Cl]
0
Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1
[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][/C][=Branch2][Ring1][Branch2][=C][\C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring2].[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][/C][=Branch2][Ring1][Branch2][=C][\C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring2]
0
CCCCCCCCCOC(C)=O
[C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
0
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
[C][O][C@H1][C][C@H1][Branch2][#Branch1][Ring1][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][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][=O][C@@H1][Branch1][C][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][#Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O]
0
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C]
0
c1ccc2[nH]c(-c3cscn3)nc2c1
[C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C]
0
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
[C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
1
CC(C)CCCC(C)NCCC(C)C
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N][C][C][C][Branch1][C][C][C]
0