Datasets:
HR-machine
/
TOX21

Dataset card Data Studio Files
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1
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
TOX6926
CCCCCCCCCCCCCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX6924
CCCCCCCCCCCCCCCCN(C)C
0
0
0
0
0
0
0
1
0
0
0
0
TOX6922
OCCOCCOCCOCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX6921
CCCCCCOCCOCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX9159
CC(C)CC(C)CC(O)CC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX9150
CCC(N)(CO)CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX14070
O=C(Cl)C(Cl)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX22149
COC(=O)CC(=O)C(C)(C)C
0
0
0
0
null
0
0
null
null
0
0
0
TOX22145
COC(=O)C(Br)CBr
null
1
1
0
null
0
0
0
0
null
0
0
TOX20438
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]
null
0
0
0
0
0
0
0
0
0
null
0
TOX1382
ClC=C(Cl)Cl
0
0
0
0
0
null
0
0
0
0
0
0
TOX1380
ClCC(Cl)Cl
null
0
0
0
0
0
0
0
0
0
0
0
TOX1381
CC(Cl)(Cl)Cl
0
1
1
0
0
0
0
0
0
0
null
0
TOX1384
FC(Cl)(Cl)Cl
0
0
null
0
0
0
0
0
0
0
0
0
TOX1389
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
1
null
null
null
null
null
null
null
null
null
null
null
TOX25649
C[C@@H](N)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX2128
C=C(C)C(=O)OCCO
0
0
0
0
0
1
0
0
0
0
0
0
TOX2123
C=CC(=O)OCCO
1
0
0
0
0
0
0
0
0
0
null
0
TOX2124
C#CC(O)CCCCC
0
0
0
0
0
0
0
0
0
0
null
0
TOX3833
C[Si](C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX24734
CN(C)CCOCCN(C)CCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX18800
CCCCOC(=O)CCC(C)=O
0
0
0
0
null
0
0
0
0
0
0
0
TOX28123
ClCC=CCCl
null
0
0
0
0
0
0
0
0
0
null
0
TOX390
CC(=O)NNC(C)=O
0
0
0
0
0
0
0
0
0
0
null
0
TOX606
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX6718
CCOC(=O)CC#N
0
null
0
null
0
0
0
0
0
0
0
0
TOX6714
CCCC(C)CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX6715
CCOC(=O)CCl
null
0
0
0
0
0
0
0
0
0
0
0
TOX6716
COC(=O)CC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX6713
C=C(C)C(=O)OCCN(CC)CC
0
0
0
0
0
0
0
0
0
null
0
0
TOX26607
O=S(=O)([O-])CC(S)CS
null
0
0
0
0
0
0
0
0
0
0
0
TOX24856
CCOC(=O)NCCC[Si](OCC)(OCC)OCC
0
0
0
0
0
0
0
null
0
0
1
0
TOX24857
CCO[Si](CC(C)C)(OCC)OCC
0
0
0
0
0
0
0
0
0
null
0
0
TOX4652
O=[N+]([O-])C(Br)(CO)CO
1
0
0
0
0
0
0
0
0
0
0
0
TOX4657
OCCCBr
0
0
0
0
0
0
0
0
0
0
null
0
TOX21604
CCCCCOC(=O)CCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX21954
CCCCCC(=O)CC
0
0
0
0
0
0
0
0
0
0
null
0
TOX21955
CCN(CCO)CCO
1
0
0
0
0
0
0
0
0
0
0
0
TOX21957
CCOC(OCC)OCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX21959
CCOC(=O)C(F)(F)F
0
0
0
0
0
0
0
0
0
0
0
0
TOX27236
C=C[C@@H](C)CCC=C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX24660
SCCSCCS
0
0
0
0
0
0
0
0
0
null
0
0
TOX28607
CCCCNC(C)(C)[PH](=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX1599
CCCCCCC#N
0
0
0
0
0
0
0
0
0
0
0
0
TOX1598
O=C(O)CCCCCC(=O)O
null
0
0
0
null
0
0
null
0
0
null
0
TOX9362
CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC
null
0
0
0
0
0
0
0
0
0
0
0
TOX9369
C=COC(=O)C(C)(CC)CCC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX24662
CCCCCCCCSCC
0
0
0
0
0
1
0
0
0
null
0
0
TOX28956
O=S(O)CO[Na]
null
0
0
0
0
0
0
0
0
0
0
0
TOX24986
C=COCCOCCOCCOC=C
0
0
0
0
0
0
0
0
0
0
0
0
TOX1621
CCC(C)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX1620
CC(C)CC#N
0
0
0
0
0
0
0
0
0
0
0
0
TOX1629
CC(=O)CCC=C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX5295
CCCC=C(C=O)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX5297
C=CC(=O)OCC(CC)CCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX5291
CCCCC(C=O)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX5292
CCCC(O)C(CC)CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX5293
CCCCC(CC)C(=O)O
0
0
0
0
0
0
0
0
0
null
0
0
TOX25385
CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX7280
CCCCCCCCCCCCCCCCCC#N
0
0
0
0
0
0
0
0
0
0
0
0
TOX494
COP(C)(=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7288
C/C=C(C)/C=C/C=C(C)C
1
0
0
0
0
0
0
0
0
0
0
0
TOX499
CC(=O)N(C)C
0
0
0
0
0
0
0
0
0
0
null
0
TOX21698
CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX1979
CC(=O)CC(C)=O
0
0
null
null
1
null
1
null
1
1
1
1
TOX1464
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
null
0
0
0
0
null
1
1
1
1
1
1
TOX1462
CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]
null
0
0
0
0
0
0
0
0
0
null
0
TOX7759
CC(C)C(C)(N)C#N
0
0
0
0
0
0
0
0
0
0
0
0
TOX236
CC(O)C(=O)[O-].CC(O)C(=O)[O-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX235
[Ca+2].[Cl-].[Cl-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX7636
CCC(C)OC(C)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7639
CCCOCCOCCO
0
0
0
0
0
0
0
0
0
0
null
0
TOX9254
CC(CC(=O)O)CC(C)(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX21388
C=C(C)C(=O)OCCOC(=O)CC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX29150
CCOC(=O)C(C)(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX7580
CCCCCCCCCCCCCCCCCl
0
0
0
0
0
null
null
0
0
0
0
0
TOX29157
CCCCCCCCCI
0
0
0
0
0
0
0
0
0
0
0
0
TOX29158
CCCCCCCCCCCCI
0
0
0
0
0
0
0
0
0
0
0
0
TOX9251
COC(=O)/C=C\C(=O)O
1
0
0
0
0
0
0
0
0
0
0
0
TOX5453
CC(=O)OCCC(C)C
0
0
null
0
null
null
null
null
null
null
null
null
TOX6902
CCCCCCCCCCCCCCCCCC[N+](C)(C)C
null
0
0
0
0
0
0
0
0
0
0
0
TOX6905
CCOCCOCCOC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX6904
CCCCOCCOC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX6906
CCCCCCCCCCCCN(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX6908
CCCCCCOCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX9170
CC(=O)C=C(C)C
0
0
0
0
0
0
0
0
0
null
0
0
TOX26815
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
null
0
0
null
0
0
0
0
0
null
0
0
TOX26816
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
null
0
0
0
0
0
0
0
0
0
0
0
TOX25850
C[N+](C)(C)CC(O)CC(=O)[O-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX10197
CC(C)Br
0
0
0
0
0
0
0
0
0
0
0
0
TOX18795
C[SiH](O[Si](C)(C)C)O[Si](C)(C)C
0
0
0
0
0
0
0
0
0
0
null
0
TOX9283
[SbH6+3]
0
0
0
0
0
0
0
0
0
0
0
0
TOX1109
O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX1104
ClC(Cl)C(Cl)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX17649
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
null
0
0
0
0
0
0
0
0
0
0
0
TOX24241
CCCCC(C)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX5337
NC=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX3271
CC(=O)OC(C)C[N+](C)(C)C
0
0
0
0
1
null
null
0
0
null
0
0
TOX12683
COC(=O)/C=C(\C)OP(=O)(OC)OC
null
0
0
0
0
0
0
0
0
0
0
0
TOX17582
CCS(=O)(=O)CCSP(=O)(OC)OC
1