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
|
TOX1654
|
O=C(O)CCCC(=O)O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 1
| 0
| 0
| 0
|
TOX5279
|
C=C(C#N)C(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20656
|
CC(C)C(Br)C(=O)NC(N)=O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26051
|
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31545
|
CC(C)CCCC(C)NCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7328
|
O=S(=O)([O-])CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7329
|
C=CCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24489
|
CC(=O)C(Cl)C(=O)N(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX13649
|
COC(=O)CC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24484
|
CC(C)CCCCCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24486
|
CC(C)NC(=O)NC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| null | 1
| 0
| null | 1
| null |
TOX17734
|
CCCCCCCCCCCCCCC(Br)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24375
|
C=CCOCC(O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7386
|
C=CC(=O)OCCCCCCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24378
|
CCCCC(CC)COC(=O)CC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6183
|
CCCCN(CCCC)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null |
TOX2743
|
O=NN(CCCl)C(=O)NCCCl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX6450
|
CCO[Si](OCC)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5113
|
CC(C)CC(C)N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX12516
|
CCCCCCCCSCCO
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 1
| null | null | 1
|
TOX423
|
O=C/C(Cl)=C(/Cl)C(=O)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX428
|
O=C(O)C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1980
|
CCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1982
|
CCCCOC(C)=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1984
|
CCCCCCCCCCCCN
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1986
|
CCCCOP(=O)(OCCCC)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7916
|
CCC(C)(CCC(C)C)C(=O)O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 1
|
TOX15206
|
C=CCSSCC=C
| 0
|
0
| null | null | null | null | null | 1
| null | 1
| 1
| null |
TOX15204
|
C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21424
|
CC(C)CCCC(C)(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21425
|
CCC/C=C/C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1901
|
CCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27117
|
Cl[Yb](Cl)Cl
| 0
|
0
| 1
| 0
| null | 0
| null | 1
| 1
| 1
| 0
| 1
|
TOX5401
|
C=CC(=O)OCCCCCCOC(=O)C=C
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX8120
|
C=CC(C)(C)CC(=O)OC
| 0
|
null | null | null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5402
|
C=CCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5406
|
C=C(C)C(=O)OCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9189
|
N=C(N)N.N=C(N)N.O=C(O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9182
|
CC(C)CC(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1596
|
CCCCCCCCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX14005
|
NS(=O)(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX11521
|
[PbH2+2]
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9230
|
CC(C)(C)N(CCO)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9231
|
CC(CO)CO
| 0
|
1
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9236
|
C=C(C)C(=O)OCCCCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9237
|
C=C(C)C(=O)OCCC[Si](OC)(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9234
|
C=CC(C)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9235
|
C=CCCCCCCCCCCC
| 0
|
0
| null | 0
| 0
| 0
| 0
| null | 0
| null | 0
| null |
TOX20461
|
OCC(S)CS
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4437
|
C=CCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1156
|
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24511
|
CCCOC(=O)CCCCC(=O)OCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2171
|
CCCCCCCCCCN
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24747
|
CCCCNP(N)(N)=S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24740
|
CC(C)OC(=O)CCC(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX23919
|
OC[C@H](O)[C@H](O)CO
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX367
|
N[C@@H](CS)C(=O)O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX21217
|
CC(C)(O)C(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX24810
|
CCC(C)CCCC(C)(C)O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26988
|
NC(CS)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24365
|
CC(C)(C)NC(N)=O
| 0
|
0
| null | 0
| 1
| null | 0
| null | 0
| 0
| 0
| null |
TOX6900
|
CCCCCCCCCCCC[N+](C)(C)C
| 1
|
0
| null | 0
| null | null | 0
| null | 0
| null | 1
| null |
TOX21289
|
CCCCCCCCCCCCCC[N+](C)(C)C
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24493
|
CCO[Si](CCCNC(N)=O)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27581
|
CCCCCOC(=O)CCCCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27582
|
CCCCCCOC(=O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27585
|
CC/C=C\CCOC(=O)C(C)C
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX27587
|
CC/C=C\CCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24498
|
CC[N+](C)(CC)CC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX21981
|
O=C(O)CF
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
TOX28670
|
ClCCN(CCCl)CCCl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29346
|
CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6472
|
O=C(Cl)CCl
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX2546
|
CC(=O)NO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX622
|
[Fe+3]
| 0
|
0
| null | null | null | null | 0
| null | null | 1
| null | 0
|
TOX624
|
CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| null |
TOX12578
|
CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX199
|
CCBr
| 0
|
null | null | 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX198
|
ClC(Cl)Br
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX194
|
OB(O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3632
|
O=C(O)[C@H](O)[C@@H](O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX29293
|
COCC(O)CO
| 0
|
null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7641
|
CC(C)OC(=O)CCCCC(=O)OC(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7640
|
O=C(O)CC(O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7647
|
C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21400
|
CCCCC(CC)(CO)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27466
|
CC(C)OCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX27469
|
CN(C)CCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5469
|
CC(C)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5461
|
C=C(C)C(=O)OCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5466
|
C=C(C)C(=O)OCCCCCCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1547
|
CC(=O)CCl
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
|
TOX20112
|
CCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20111
|
CCCC(=O)OCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20110
|
CCOC(=O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20114
|
C=CC(=O)NC(C)(C)C
| 0
|
0
| null | 0
| 0
| null | 0
| 0
| 0
| 1
| null | 0
|
TOX20449
|
[Cu+2]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5096
|
COC(=O)CCCCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1390
|
ClCC(Cl)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1393
|
OCCOCCOCCO
| 0
|
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