NR-AR
float64 0
1
⌀ | NR-AR-LBD
float64 0
1
⌀ | NR-AhR
float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ | mol_id
stringlengths 4
8
| smiles
stringlengths 2
322
| SR-ARE
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6739
|
O=C(Cl)OCCOCCOC(=O)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4263
|
O=P(O)(O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9600
|
C=C(C)C(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27535
|
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC
| 0
|
1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4676
|
C=CC(=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4670
|
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24973
|
CCCCC(CC)C(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24975
|
CC(O)CN(CCCN(C)C)CCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24974
|
CN(C)CCCNCCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9617
|
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6130
|
CCC[N+](CCC)(CCC)CCC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX2738
|
NC(CSCC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX2730
|
C[N+](C)(C)CCOC(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1648
|
CC(=O)CCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1643
|
CCCCCCCC=O
| 0
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
|
TOX1642
|
CCCCCCCCCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1641
|
CCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
|
TOX1640
|
O=C(O)CCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1647
|
CCCC(=O)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1646
|
O=C(O)CC(=O)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1645
|
CCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX927
|
CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX928
|
[Ni+2]
| 0
|
0
| 0
| null | 0
| 1
| 0
| 0
| 0
| null | 0
| 0
|
TOX28629
|
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
| null |
1
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28623
|
CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1917
|
CCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX1916
|
CCCCCC(C)=O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX1915
|
CCOC(=O)CCCCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1914
|
CC(=O)CCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7774
|
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3]
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX7770
|
C=CC(=O)NC(C)(C)CS(=O)(=O)O
| 0
|
0
| null | null | null | null | 1
| null | 1
| null | 1
| null |
TOX7773
|
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
| 1
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7772
|
CC(CN)CCCN
| 0
|
0
| null | 0
| null | 0
| null | null | 1
| 1
| 0
| null |
TOX24504
|
O=[N+]([O-])O[Cd]O[N+](=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX210
|
CCCCN(CCCCO)N=O
| 0
|
0
| 0
| 0
| null | null | 0
| 0
| 0
| 1
| 0
| 1
|
TOX213
|
CCCCN(N=O)C(=N)N[N+](=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7615
|
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29286
|
CCOC(=O)C(Cl)C(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX29282
|
COC(=O)C(C)=O
| 0
|
0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6691
|
CC(=O)OCC(COC(C)=O)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6694
|
CCCCC(CC)COC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6697
|
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26348
|
N[C@@H](COP(=O)(O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX11591
|
COCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26345
|
NC(=O)CC[C@@H](N)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26347
|
CC(C)C[C@@H](N)C(=O)O
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX1346
|
NNC(N)=S
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX24881
|
COC(=O)NCCC[Si](OC)(OC)OC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24880
|
CCCOCCOCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24883
|
CCCCS(=O)(=O)Cl
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24882
|
C=C(C)C(=O)OCCOCCOC(=O)C(=C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX24888
|
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1348
|
NC(N)=S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9110
|
CCC(C)(O)CCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7188
|
CC(=O)OC(C)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7186
|
CCOC(=O)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3875
|
NS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX307
|
COCCl
| 0
|
0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
|
TOX303
|
C[N+](C)(C)CCCl
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX17511
|
CCOP(=S)(OCC)SCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5318
|
C=CC(=O)CC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX21056
|
N=C(N)NCCC[C@H](N)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29341
|
CC[Ge](Cl)(CC)CC
| 0
|
0
| 1
| 0
| null | 0
| 1
| 1
| 1
| 0
| 0
| 1
|
TOX4209
|
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX584
|
CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27614
|
CC(C)=CCC/C(C)=C/COC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX24598
|
CC(C)(CO)C(O)C(=O)NCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7407
|
CCOP(=O)(Cl)Cl
| 0
|
0
| null | 0
| null | null | null | 1
| 0
| null | 1
| null |
TOX7403
|
CCCC[Sn](Cl)(CCCC)CCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7400
|
COC(C)(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX11294
|
CCOCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27517
|
CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27511
|
CCCCCCCCCCCCCCCC(=O)OCC
| 0
|
1
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27519
|
CCCCCCOC(=O)C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5557
|
COC(C)(C)CC(C)=O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX27778
|
NCCCC(O)(P(=O)([O-])O)P(=O)(O)O
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9329
|
COC(C)COC(C)COC(C)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5122
|
COC(=O)CCCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX21918
|
OCCOCC#CCOCCO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX21914
|
NCCOCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21916
|
CCCCOC(=O)C(=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX21917
|
OCCN(CCO)CCN(CCO)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1597
|
CCCCCCC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1590
|
CCCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX901
|
O=C(O)CCl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24698
|
CCC(C)SSC(C)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24697
|
C#CC(O)C(CC)CCCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1665
|
CCCCCCCCCCCCCC=O
| 0
|
0
| null | 0
| null | null | 1
| 1
| 1
| 1
| null | null |
TOX1667
|
O=CC(Br)(Br)Br
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1666
|
CCCCCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1668
|
O=C(O)C(Br)(Br)Br
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1937
|
CCCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1936
|
N#CCCCCC#N
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX1931
|
CCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| null | 0
|
TOX1930
|
CCCCCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1932
|
OCCNCCO
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7798
|
C=C(C)CNCC
| 0
|
0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7797
|
CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7792
|
CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX13276
|
CCCOCC(C)OCC(C)O
| null |
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