Datasets:
SauravMaheshkar
/
tox21_SRp53

Dataset card Data Studio Files
xet
Community
smiles
stringlengths
2
342
selfies
stringlengths
6
1.27k
target
int64
0
1
COc1cc(C[C@H](C)N)c(OC)cc1Br
[C][O][C][=C][C][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br]
0
CC1=CC[C@H]2C[C@@H]1C2(C)C
[C][C][=C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
0
Nc1ccc(Cl)cc1Cl
[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
0
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
0
CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C
[C][N][Branch1][C][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C]
0
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
[C][=C][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
0
C=C(C)[C@H]1CC=C(C)CC1
[C][=C][Branch1][C][C][C@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
0
CCO[Si](C)(OCC)OCC
[C][C][O][Si][Branch1][C][C][Branch1][Ring2][O][C][C][O][C][C]
0
C(COCC1CO1)OCC1CO1
[C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][Ring1][O][C][C][C][O][Ring1][Ring1]
0
NC(=O)c1ccc([N+](=O)[O-])cc1
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
0
COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
0
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
[C][C][=N][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][N][=O][C][Branch1][C][N][=N][Ring1][P]
0
C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1[O-]
[C][=C][C][O][N][/C][Branch1][Ring2][C][C][C][=C][\C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=N][O-1]
0
O=C([O-])COc1ccc(Cl)cc1Cl
[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
0
C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21
[C][C@@H1][C][C][Branch2][=Branch1][Ring1][O][C][C][C@@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][C][C@@][Ring2][Ring1][C][C][C@@][Ring2][Ring1][#Branch1][Ring1][Ring1][C][C][C@][Ring2][Ring1][N][Branch1][C][C][C][Ring2][Ring1][S][Ring2][Ring2][Ring2][O][C][Branch1][C][O][C][Branch1][C][C][O][C][Ring2][Ring2][=Branch2][Ring1][Ring2]
0
COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1
[C][O][C][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C]
0
O=C(O)c1c2ccccc2cc2ccccc12
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
0
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1]
0
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1].[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
0
CCOC(=O)CCC(C)=O
[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O]
0
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
0
CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
[C][N][Branch1][C][C][C][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][Ring1][#C]
0
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br]
1
CC(NN)c1ccccc1
[C][C][Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
[C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][O][N+1][=Branch1][C][=O][O-1]
0
C=CC(C)(CCC=C(C)C)OC(=O)CC
[C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C]
0
Cc1cc(O)ccc1O
[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
0
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][Branch1]
0
C=CC(=O)NCNC(=O)C=C
[C][=C][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][C][=C]
0
CCOC(=O)N(C)N=O
[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][N][=O]
0
C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
[C][/C][=C][/C][=Branch1][C][=O][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][Ring2][Ring1][S][C]
1
O=C[C@@H](O)[C@H](O)[C@H](O)CO
[O][=C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
0
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
[C][N][C][=C][Branch2][Branch1][Ring2][C][=C][Branch2][Ring2][Branch1][C][=C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=Branch1]
0
CC(CO)CO
[C][C][Branch1][Ring1][C][O][C][O]
0
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1
[C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Ring1][O]
0
NC(=O)NNc1ccccc1
[N][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N]
0
Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
[C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][O][C]
0
COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC
[C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C]
0
CCCCCCCCCCCC(=O)N(CC)CC
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C]
0
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
0
CCc1ccc(Br)cc1
[C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
0
FC(F)(F)C(Cl)(Cl)Cl
[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
0
O=[N+]([O-])c1cccc(O)c1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
0
OCCOCCOCCOCCOCCO
[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
0
CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC
[C][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Branch1][C][=O][C][C][C]
0
CC/C=C\CCOC(=O)CC
[C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C]
0
O=C(O)c1ccccc1Cl
[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
0
C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O
[C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
0
CCCCCCCCCCCCCCCCCC#N
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][#N]
0
Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
[C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCC(=O)OC
[C][C][C][C][=Branch1][C][=O][O][C]
0
CCCCCCCC(=O)OC
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
0
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
[C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
0
CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][/N][=C][Branch1][Ring1][\C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
0
O=[N+]([O-])c1ccccc1O
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
0
CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][O]
0
Clc1ccc2c(c1)Nc1ccccc1S2
[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
0
C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
[C][=C][C][S][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P]
0
CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1
[C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=N][Ring2][Ring1][Branch1]
0
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
0
CN(C)c1ccc(C=O)cc1
[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
0
CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
[C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
0
O=C([O-])c1nc(O)nc(O)n1
[O][=C][Branch1][C][O-1][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2]
0
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N]
0
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][C]
0
CCCCCCCCSCC
[C][C][C][C][C][C][C][C][S][C][C]
0
CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F
[C][C][C][C][N+1][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F]
0
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
0
CN(N=O)C(=N)N[N+](=O)[O-]
[C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=N][N][N+1][=Branch1][C][=O][O-1]
1
O=C(O)CCSSCCC(=O)O
[O][=C][Branch1][C][O][C][C][S][S][C][C][C][=Branch1][C][=O][O]
0
CC(=O)Nc1ccc(S(N)(=O)=O)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
0
CCOP(=S)(CC)Sc1ccccc1
[C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCCCl
[C][C][C][C][Cl]
0
CC(C)CC(NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
[C][C][Branch1][C][C][C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][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][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O]
0
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=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][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch1][C]
0
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
[Cl][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N]
0
O=C(OCc1ccccc1)c1ccccc1O
[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
0
C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
[C][Si][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
0
CCC(=O)O[C@H]1[C@@H](N2CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C
[C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@@][Ring2][Ring1][=Branch2][Ring2][Ring2][C][C]
0
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
[C][N][C@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch2]
1
CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C
[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][S][O][C][C@H1][Branch1][C][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Branch1][C][C][C]
0
O=C1OC(=O)c2ccccc21
[O][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0
O=C(CBr)c1ccc(O)cc1
[O][=C][Branch1][Ring1][C][Br][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
0
CSc1nc(NC(C)C)nc(NC(C)C)n1
[C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C]
0
Nc1c(Cl)cc(Cl)cc1Cl
[N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
0
C=CCOCC1CO1
[C][=C][C][O][C][C][C][O][Ring1][Ring1]
0
CC(C)CCOC(=O)C=Cc1ccccc1
[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
COc1cc(CCN)c(OC)cc1Br
[C][O][C][=C][C][Branch1][Ring2][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Br]
0
Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O
[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]
0
O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=C][C][=C][Ring1][=N][N][C][C][O]
0
O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][O][O]
0
CCOC(=O)C(Cl)C(C)=O
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][Branch1][C][C][=O]
0
CCCC(=O)OCCC(C)C
[C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C]
0
COc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1O
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=N][/C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][O]
0
Oc1ccc(Sc2ccc(O)cc2)cc1
[O][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]
0
Cc1ccc(N)cc1C
[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C]
0
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
0