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
|
TOX27062
|
CCC/C=C/CO
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27061
|
CCCCCCCCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24902
|
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX24903
|
CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX22426
|
O=C(O)CC(C(=O)O)S(=O)(=O)O
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX25766
|
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX25765
|
NCCCC(N)(C(=O)O)C(F)F
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX25768
|
CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX16646
|
CCCCCCC(O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2194
|
C=CC(=O)OCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX12611
|
CCCSP(=O)(OCC)SCCC
| 0
|
0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 1
| null |
TOX12344
|
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7007
|
CCC(=O)OC(=O)CC
| null |
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4923
|
N#C/C(N)=C(/N)C#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4922
|
NCCCCCCN
| 0
|
0
| null | null | null | null | null | 1
| 0
| 1
| 1
| null |
TOX166
|
CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX167
|
CC(CCl)OC(C)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX164
|
OCC(CO)(CBr)CBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX168
|
ClCCOCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2977
|
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7471
|
CCCCCCCCCCCCCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6872
|
CCCCN=C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6878
|
OCCSCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX11444
|
P#[In]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX1526
|
O=C(O)CC(Cl)C(=O)O
| 1
|
0
| 0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 0
|
TOX1524
|
N#CCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4733
|
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7270
|
CCCCCCCCCCCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
|
TOX7279
|
[Mn+2]
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3966
|
CCC(C)Cl
| 0
|
null | null | null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1740
|
CCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX750
|
CC(C)CON=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX752
|
FC(F)OC(Cl)C(F)(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24599
|
CCCCCCCCOCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6275
|
CCCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5063
|
CCCCC(=O)N(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6608
|
C=C(CC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6609
|
CC(C)C(=O)OC(=O)C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX285
|
CC(O)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX15753
|
CCCCN(CCC(=O)OCC)C(C)=O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX30270
|
COC(=O)C=C(C)N
| 0
|
0
| 0
| null | 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26539
|
CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-]
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| null | 0
| 0
|
TOX9651
|
O=C([O-])[O-].[Sr+2]
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26535
|
CC(C)CCCC(C)N
| null |
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX26534
|
CC(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9652
|
C=CC(=O)OC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1890
|
CC(C)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22196
|
CCCCOC(=O)C(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22191
|
CNC(=S)NC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX22190
|
CCCCCCCCCC[N+](C)(C)[O-]
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7804
|
CC(C)(N)C#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27667
|
CCCCCCCCCCC=CC#N
| 0
|
1
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4127
|
CCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27000
|
ClCCOCCOCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX6044
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX14255
|
NC(=O)CF
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3937
|
CC(C)(C)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24928
|
CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24929
|
CCCCCCCCCCCCSC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX24921
|
CCCCC(CC)COC(=O)OOC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24927
|
CCCCC(CC)CO[PH](=O)OCC(CC)CCCC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX7026
|
CCCCCCCCCCCCCCCCCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7021
|
CCCCOCCOCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX24439
|
CCCCOC(=O)CC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3733
|
CCCC(CCC)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24431
|
CC(C)(C)NCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX21153
|
C=CC(N)CCC(=O)O
| null |
0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX12361
|
N#CC(Br)(Br)C(N)=O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27104
|
CCCC/C=C/C=C\C=O
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27106
|
CC(C)=CCCC(C)CC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26986
|
O=C(O)C(O)C(O)C(=O)O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26513
|
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX12954
|
CC(C)(O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 0
|
TOX20728
|
CCCCOP(=O)(O)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22382
|
CCCO[Si](OCCC)(OCCC)OCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4710
|
CCCC(=O)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX1543
|
CCCCCCCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
|
TOX1545
|
CC(Cl)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1546
|
O=C(O)CCCl
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4715
|
O=[Cd]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27490
|
C=CC(C)(CCC=C(C)C)OC(=O)C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX7258
|
CC(C)OC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7253
|
CCOC(=O)/C=C/C(=O)OCC
| 1
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7254
|
CCC(C)COC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3947
|
S=C=S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6259
|
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6258
|
ClCCOP(OCCCl)OCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5041
|
CCOC(=O)OCC
| 0
|
0
| 1
| 0
| null | 1
| 0
| 1
| 1
| null | 0
| 0
|
TOX5045
|
C=CC(=O)OCCOCCOC(=O)C=C
| 1
|
0
| 0
| null | 0
| 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX5047
|
CCOCCOCCOCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2018
|
CCOP(=S)(OCC)SCCSCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5049
|
COCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2010
|
CCCCCCCC/C=C\CCCCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3930
|
ClC(Cl)(Cl)Br
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | null |
TOX17706
|
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
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5363
|
O=C(O)CO
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5364
|
O=CC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX809
|
O=S(=O)([O-])CCS
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26042
|
CCCCCCCCCCCCSCCOCCO
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| null | 0
| 0
|
TOX26516
|
FC(F)(F)COCC(F)(F)F
| null |
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