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
|
TOX4091
|
CCCN(CCC)C(=O)SCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6059
|
N#CCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1575
|
CC(Cl)(Cl)C(=O)O
| 0
|
0
| null | 0
| null | 0
| 1
| 1
| 1
| 0
| null | 1
|
TOX1577
|
O=C(CCl)CCl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1576
|
CC(=O)C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX1520
|
CCCCOCCOCCOCCO
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31685
|
CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-]
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1863
|
CCOC(=O)CC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2008
|
CCCCCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2009
|
CCCCCCNCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2004
|
ClCCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2006
|
CCCCCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5055
|
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX2001
|
CCOC(C)=O
| 0
|
1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5050
|
NCCNCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5051
|
CCOP(=O)(CC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX32
|
NC(=O)CCCCC(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX39
|
CNC(=O)ON=CC(C)(C)SC
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX703
|
NN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX833
|
COC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX834
|
COC(N)=O
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX835
|
COC(=O)NN
| 0
|
1
| 0
| null | null | 0
| null | 0
| 0
| 0
| 0
| 0
|
TOX8956
|
CCCCCCCCCCCCCCCCCCOCC(O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7528
|
CSCCC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7529
|
CC(C)(C)C(=O)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7832
|
CCCCC(CC)COC(=O)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7525
|
CCCCC(CC)C(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7835
|
C/C=C/C=C/C(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27659
|
CCCCCC=CCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27651
|
CCCCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX27655
|
CCCCCCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27654
|
CCCCCCCCCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27657
|
CCCCCCC(O)CCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27656
|
C=CCCCCCCCCO
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX5390
|
CCCCCCCCCCCCCCCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX26383
|
CNC(=O)NC(O)C(Cl)(Cl)Cl
| 0
|
0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27035
|
CCCCCCC/C=C/C=O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX27034
|
CC/C=C\CC/C=C/C(OCC)OCC
| 1
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27030
|
C[C@@H](O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4674
|
CCCCOCCOCCSC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1902
|
BrCCCBr
| 0
|
0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null |
TOX9776
|
CCCCCCCCCCCCCOS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX1291
|
O=S(=O)([O-])[O-].[Na+].[Na+]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5603
|
CNCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5604
|
CCOC(C)(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX5609
|
COC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX26924
|
COC(=O)CCC[N+](C)(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22232
|
CC(CC=O)CCCC(C)(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX16690
|
CC(C)COC(=O)CCCCC(=O)OCC(C)C
| 0
|
0
| 0
| null | null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7543
|
CCN(O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX13754
|
C=CC(=O)NC(C)C
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27003
|
[O-][Cl+3]([O-])([O-])[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1036
|
CCN(C)N=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1741
|
CCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1032
|
CCCN(CCC)N=O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9108
|
C[N+](C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX2218
|
C=C(C)C(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24400
|
CCCC[N+](CCCC)(CCCC)CCCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24402
|
CC(=O)CC(=O)OC(C)(C)C
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24405
|
N=C(N)NN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24404
|
OCCSSCCO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24409
|
ClCCCCCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX131
|
[Ba+2]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5849
|
C=CCCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX21573
|
CCOC(=O)CP(=O)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21575
|
O=C(O)COCC(=O)O
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX5846
|
CCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX29385
|
N#CC(C#N)=C(C#N)C#N
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2666
|
C[N+](C)(C)CC(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5591
|
CN(CCO)CCO
| 0
|
0
| 0
| 0
| null | null | 0
| null | 0
| 0
| 0
| 0
|
TOX5595
|
C=CC(=O)NCNC(=O)C=C
| 1
|
0
| null | 0
| null | null | 1
| 1
| 1
| 1
| null | 1
|
TOX5599
|
N#CSCSC#N
| null |
0
| null | null | null | null | null | null | null | null | 1
| null |
TOX14997
|
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
| null |
0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6824
|
CCCCS
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX26713
|
C[S+](C)CCC(N)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22007
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22006
|
CCCCCCCC(=O)OCC(O)CO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX22005
|
CCCCCCCCCCCCCC(=O)OCC(O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7997
|
C=CCN(CC=C)C(=O)C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7991
|
CCCCCCCCCCCCCCCCO
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4183
|
C=CC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX9169
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX20710
|
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
| 0
|
0
| 1
| 0
| null | null | 1
| 1
| 1
| 1
| 1
| 1
|
TOX20712
|
CC[Sn](Br)(CC)CC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24879
|
CCC(CO)(CO)COCC(CC)(CO)CO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24870
|
C=C(C)C(=O)OCCCCOC(=O)C(=C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24655
|
CCCCCCCCCCCC(=O)N(CC)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24656
|
N#CCCOCCOCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24873
|
C=CC(=O)OCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24875
|
CN(C)CCN(C)CCO
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6228
|
CCOP(=O)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6223
|
CC(=O)OCCOCCOCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9904
|
OCCC(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
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX728
|
NNCCO
| 0
|
0
| 0
| 0
| null | 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX12459
|
CCOP(=S)(OCC)SCSCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5100
|
C=CC(=O)OCCN(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4283
|
CCOCC(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5102
|
CN(C)CCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7178
|
COC(C)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX583
|
C=CC(=O)OCC
| 0
|
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