Datasets:
SauravMaheshkar
/
tox21_SRp53

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smiles
stringlengths
2
342
selfies
stringlengths
6
1.27k
target
int64
0
1
O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1
[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=S][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
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
0
OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl
[O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
0
CCCCCC(=O)CC
[C][C][C][C][C][C][=Branch1][C][=O][C][C]
0
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1
[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][=N]
0
c1ccc(COCc2ccccc2)cc1
[C][=C][C][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]
0
CCCCCCCCC/C=C/CC1CC(=O)OC1=O
[C][C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O]
0
CC(C)Cc1ccccc1
[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/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][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C][C]
0
c1ccc2nc(N3CCNCC3)ccc2c1
[C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][S]
0
CC(CO)c1ccccc1
[C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CC1(C)C(=O)C(C)(C)C1=O
[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O]
0
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2]
0
Cc1ccc(S(=O)(=O)[O-])c(C)c1
[C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][O]
0
CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
[C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O]
0
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
[C][C][Branch1][C][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1]
0
CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
[C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Cl]
0
C[Si](C)(C)Cl
[C][Si][Branch1][C][C][Branch1][C][C][Cl]
0
COc1ccc(OC)c(OC)c1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
0
c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1
[C][=C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][=N][O][C][C][C][O][Ring1][Ring1]
0
CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
[C][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
0
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
[C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1]
0
Nc1ccc(Nc2ccccc2)cc1
[N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
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
CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
[C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O]
0
COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O
[C][O][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][C][=C][Ring1][P][N][=C][=O]
0
N#CCCC#N
[N][#C][C][C][C][#N]
0
Cc1ccc(Cl)cc1N
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N]
0
O=C1CCCc2ccccc21
[O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0
O=[N+]([O-])c1ccc2ncccc2c1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
0
NNC(=O)OCc1ccccc1
[N][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0
CCCCCOC(C)=O
[C][C][C][C][C][O][C][Branch1][C][C][=O]
0
CCOC(=O)CCl
[C][C][O][C][=Branch1][C][=O][C][Cl]
0
CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
[C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#C][I]
0
OCCN1CCOCC1
[O][C][C][N][C][C][O][C][C][Ring1][=Branch1]
0
CC(CC=O)CC(C)(C)C
[C][C][Branch1][Ring2][C][C][=O][C][C][Branch1][C][C][Branch1][C][C][C]
0
C/C=C\c1ccc(OCC)c(O)c1
[C][/C][=C][\C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][O][=C][Ring1][#Branch2]
0
COc1ccc(OC)c(NC(=O)CC(C)=O)c1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][=C][Ring1][#C]
0
O=C1c2ccccc2-c2ccccc21
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]
0
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
[C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
0
CC(=O)NS(=O)(=O)c1ccc(N)cc1
[C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
0
O=C(O)CC(O)(CC(=O)O)C(=O)O
[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
0
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
[O][=S][=Branch1][C][=O][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
ClCCOP(OCCCl)OCCCl
[Cl][C][C][O][P][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl]
0
CCC1(CC)C(=O)C=CNC1=O
[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][C][Ring1][=Branch2][=O]
0
COC(=O)c1ccc(CBr)cc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2]
0
CCO[Si](CC)(OCC)OCC
[C][C][O][Si][Branch1][Ring1][C][C][Branch1][Ring2][O][C][C][O][C][C]
0
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
CCCO[Si](OCCC)(OCCC)OCCC
[C][C][C][O][Si][Branch1][Branch1][O][C][C][C][Branch1][Branch1][O][C][C][C][O][C][C][C]
0
Cc1cccc(C)c1NC1=NCCCS1
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][C][C][S][Ring1][=Branch1]
0
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
[N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1]
0
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
0
COc1cc(C)cc(O)c1
[C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2]
0
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][C]
0
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
[O][C][C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][C][O]
0
CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
[C][C][O][C][=Branch1][C][=O][C][=C][N][N][=C][Branch1][=C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][C]
0
CC(C)(C#N)/N=N/C(C)(C)C#N
[C][C][Branch1][C][C][Branch1][Ring1][C][#N][/N][=N][/C][Branch1][C][C][Branch1][C][C][C][#N]
0
CCCCOC(CC)OC(C)COC(O)CC
[C][C][C][C][O][C][Branch1][Ring1][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][O][C][C]
0
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
[O][=N+1][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
0
CC(C)(C)CC(C)(C)c1ccccc1O
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
0
C=COCCOCCOCCOC=C
[C][=C][O][C][C][O][C][C][O][C][C][O][C][=C]
0
Cc1sccc1Br
[C][C][S][C][=C][C][=Ring1][Branch1][Br]
0
CCC(C)OC(=O)N1CCCCC1CCO
[C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O]
0
Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O
[C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][C][C][C][=Branch1][C][=O][O]
0