Datasets:
SauravMaheshkar
/
tox21_SRp53

Dataset card Viewer Files Community
smiles
stringlengths
2
342
selfies
stringlengths
6
1.27k
target
int64
0
1
CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1
[C][S][C][=N][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCC1CCC(=O)O1
[C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
0
Cc1ccc2ccc(Cl)cc2n1
[C][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O]
0
COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12
[C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][C][C][=C][Ring1][O][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#C][Ring1][#Branch2]
0
CCC(C)C1N=C(C)C(C)S1
[C][C][C][Branch1][C][C][C][N][=C][Branch1][C][C][C][Branch1][C][C][S][Ring1][#Branch1]
0
CC(C)(C)Cl
[C][C][Branch1][C][C][Branch1][C][C][Cl]
0
CC(=O)OC(C)(C)C1CC=C(C)CC1
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
0
O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
[O][=S][=Branch1][C][=O][Branch1][C][O-1][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][C][Branch1][C][F][Branch1][C][F][F]
0
O=C(O)CCCCCCCCC(=O)O
[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
0
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][O][C][C][C][N][Branch1][#C][C][C][N][N][=N][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][Ring1]
0
O=C(O)c1cccc(C(=O)O)c1C(=O)O
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
0
CCCCCCCCCCCCCCCC(=O)NCCO
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O]
0
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C]
0
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][P+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]
0
CNCC(=O)c1ccc(O)c(O)c1
[C][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
0
ClCC1CO1
[Cl][C][C][C][O][Ring1][Ring1]
0
CC[N+]1(C)CCCC1
[C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
0
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
0
NC(=O)Nc1ccc(Cl)cc1
[N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
COc1ccc(N)c(OC)c1
[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2]
0
CCCCCCCCCCCCCC(=O)O
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
0
O=C(c1ccccc1)c1ccccc1O
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
0
CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
0
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
[C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][N]
0
COc1ccccc1NC(=O)CC(C)=O
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O]
0
O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O
[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O]
0
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
[O][C][Branch1][#Branch2][C][C][N][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
c1ccc2cc(CC3=NCCN3)ccc2c1
[C][=C][C][=C][C][=C][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][Ring1][N][=C][Ring1][S]
0
O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring2][#Branch1][N][=N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch2][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][P][=C][Ring2][Ring2][=Branch1]
0
C=CCNC(N)=S
[C][=C][C][N][C][Branch1][C][N][=S]
0
CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
[C][C][C][C][C][/C][=C][\C][C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][=C][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Ring2][Ring1][P][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][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][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring2][=Branch1][=C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch2][#Branch1][O]
0
CCCCCCCCCCCCCC[n+]1ccc(C)cc1
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
0
Cn1c(=O)c2[nH]cnc2n(C)c1=O
[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O]
0
CCCCc1cc2ccccc2c(OCCN(C)C)n1
[C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][=N][Ring1][S]
0
Oc1cc(Cl)c(Cl)cc1Cl
[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
0
Cc1onc(-c2ccccc2)c1C(=O)Cl
[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][Cl]
0
CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
[C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
0
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][O]
0
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
[O][=C][Branch2][=C][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Branch2][Ring2][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C@@H1][Ring2][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2]
1
CCCCCC=O
[C][C][C][C][C][C][=O]
0
O=C=Nc1ccc(Cl)cc1
[O][=C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C
[C][C][=C][Branch1][=C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C]
0
CC(C)CC(=O)CC(C)C
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
0
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][S][C][C][N][C][C][=Branch1][C][=O][N][Branch1][=C][C][O][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][P][C][C][Ring2][Ring1][#Branch2][=O]
1
CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
[C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][O][O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][#C][N][Branch1][C][C][C]
0
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
0
O=CCCl
[O][=C][C][Cl]
0
CC(C)C(=O)O
[C][C][Branch1][C][C][C][=Branch1][C][=O][O]
0
CCCC1CCCCN1
[C][C][C][C][C][C][C][C][N][Ring1][=Branch1]
0
COP(=O)(OC)O/C(C)=C/C(=O)N(C)C
[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C]
0
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
[C][C@][C][=C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][#Branch1]
0
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
[C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0
O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
[O][=C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][N][Ring1][S]
0
NC1=NC(=O)C(c2ccccc2)O1
[N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N]
0
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O
[C][C][#C][C][C][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@H1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][N][O][C@H1][Ring1][#C][C][C@H1][Ring2][Ring1][C][O]
0
NC(=O)Nc1nc2ccccc2[nH]1
[N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
0
CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
[C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1]
0
Oc1ccc(Cl)c(Cl)c1
[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
0
CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
[C][C][Branch2][Ring1][Branch1][C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1
[C][C][=C][Branch2][=Branch1][Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][C][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][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Branch1][Ring1]
0
C=CC(=O)OCCOCCOC(=O)C=C
[C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C]
0
CCc1ccc(C=O)cc1
[C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
0
CC/C=C\CC/C=C/C(OCC)OCC
[C][C][/C][=C][\C][C][/C][=C][/C][Branch1][Ring2][O][C][C][O][C][C]
0
NC(Cc1ccc(Cl)cc1)C(=O)O
[N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
0
C=C(C)C#N
[C][=C][Branch1][C][C][C][#N]
0
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
[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]
0
CN[C@]1(c2ccccc2Cl)CCCCC1=O
[C][N][C@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O]
0
O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][S]
0
CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
[C][C][N][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C]
0
O=c1[nH]c(=O)n(C2CCCO2)cc1F
[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][N][F]
0
CCCCC(C=O)CC
[C][C][C][C][C][Branch1][Ring1][C][=O][C][C]
0
O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
[O][=C][Branch2][Ring2][Branch1][C][O][C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I]
0
C=C(C)C(=O)OC1CC(C)CC(C)(C)C1
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2]
0
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C]
0
CC(O)C(=O)O[Hg]c1ccccc1
[C][C][Branch1][C][O][C][=Branch1][C][=O][O][Hg][C][=C][C][=C][C][=C][Ring1][=Branch1]
1
CN(C)C=O
[C][N][Branch1][C][C][C][=O]
0
O=Cc1ccc(CO)o1
[O][=C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1]
0
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P]
0
C[C@]12CCC(=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-1]
0
O=C1NCCN1c1ncc([N+](=O)[O-])s1
[O][=C][N][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2]
0
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
[O][=C][N][C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][O][Ring2][Ring1][C]
0
CCCCCOC(=O)c1ccc(O)cc1
[C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
0
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
[C][O][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][C][=N][Ring1][P]
0
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1][O][C][C]
0
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
[O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
0
CC(=O)CC(=O)OC(C)(C)C
[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
0
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
[C][O][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O]
1
c1ccc(C2CO2)cc1
[C][=C][C][=C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][=C][Ring1][=Branch2]
0
NC(=O)c1ccc([N+](=O)[O-])cc1Cl
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl]
0
OC1CCCCC1
[O][C][C][C][C][C][C][Ring1][=Branch1]
0
O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1
[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][S][Ring1][#Branch1]
0
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O]
0
CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][#Branch2]
0
c1ccc2cnncc2c1
[C][=C][C][=C][C][=N][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
0
CC(=O)OC(C)C
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
0
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N]
0
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O]
0
C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
0
O=C(O)c1ccc(Cl)c(Cl)c1
[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
0
Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O
[C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]
0