Datasets:
HR-machine
/
TOX21

Dataset card Viewer Files Community
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
TOX1392
OCCN(CCO)CCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX14490
N#CN
0
0
0
0
null
0
0
0
0
1
0
0
TOX2159
C=CCCCCCCC=C
0
0
null
null
0
null
0
1
0
1
1
null
TOX2153
CCCC[Sn](CCCC)(CCCC)CCCC
1
0
0
0
0
1
0
0
0
0
0
0
TOX13566
Cl[In](Cl)Cl
1
0
0
0
0
0
0
0
0
0
null
0
TOX24724
O=CO[AlH3](OC=O)OC=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX24725
CCCCOC(=O)CO
0
0
0
0
0
0
0
0
0
null
0
0
TOX17672
CCCC(=O)[O-]
null
0
0
0
0
1
0
0
0
0
0
0
TOX24721
CN(C)C(C)(C)CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX24723
CC(=O)O[AlH3](O)O
0
0
0
0
0
null
0
0
0
0
0
0
TOX3825
[As]#[In]
0
0
0
0
0
0
0
0
0
0
0
0
TOX22406
COS(=O)(=O)[O-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX18831
COCCOC(=O)CC#N
0
0
0
0
0
0
0
0
0
0
0
0
TOX1767
COC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX24603
N#CCCN(CCO)CCO
null
0
0
0
0
null
0
0
0
0
0
0
TOX21234
N#CCCCC(C#N)CCC#N
null
0
0
0
0
0
0
0
0
0
0
0
TOX12878
CC(O)CC(C)O
0
0
0
0
0
0
0
0
0
null
0
0
TOX26614
FCOC(C(F)(F)F)C(F)(F)F
null
0
0
0
0
0
0
0
0
null
0
0
TOX26613
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
null
0
0
0
0
0
0
0
0
1
0
0
TOX26820
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC
null
null
null
null
null
null
null
null
null
0
null
null
TOX28904
CC(=O)OCC[N+](C)(C)C
0
0
0
0
0
0
0
0
0
1
0
0
TOX24938
C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O
null
0
0
0
0
0
0
0
0
0
0
0
TOX4621
COCCOCCOC
0
0
0
0
null
null
0
0
1
0
1
1
TOX8038
CCCCNC(=O)OCC#CI
null
0
null
0
0
0
0
0
0
0
null
0
TOX4628
NC(=O)NNC(N)=O
0
0
0
0
null
null
0
0
0
0
0
0
TOX4629
COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O
1
0
0
0
0
0
0
0
0
0
0
0
TOX20614
CC(=O)C(=O)[O-]
0
0
null
0
null
null
null
0
0
null
1
0
TOX20611
COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
1
0
0
0
0
0
0
0
0
0
0
0
TOX28472
O=S(=O)([O-])[O-].[Li+].[Li+]
0
0
0
0
0
0
0
0
0
0
0
0
TOX28474
CCCCCBr
0
0
0
0
0
0
0
0
0
0
0
0
TOX1615
CS(=O)(=O)Cl
0
null
null
null
null
null
null
null
null
0
null
null
TOX25648
NC/C=C/C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX5286
COCCOC
0
0
0
0
0
0
0
0
0
0
0
0
TOX5285
CCOCCOCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX13179
O=C(O)CCC(=O)C(=O)O
0
0
0
0
0
0
0
0
0
0
null
0
TOX603
S=C([S-])NCCNC(=S)[S-]
1
0
0
0
0
0
0
0
0
0
0
0
TOX977
C[N+](=O)[O-]
1
null
null
null
null
null
null
null
null
0
null
null
TOX976
C[N+]([O-])(CCCl)CCCl
0
0
0
0
0
0
0
0
0
0
0
0
TOX605
CCCCC(CC)CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX9059
FC(F)(F)C(F)(F)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
null
null
null
null
null
1
null
1
1
null
TOX24796
C=CC(=O)O[Sn](CCCC)(CCCC)CCCC
1
null
0
0
null
0
0
0
0
0
0
0
TOX5046
CCCCOCCOCCOCCCC
0
0
0
0
0
0
0
0
0
0
null
0
TOX1949
C#CC(C)(C)O
0
0
0
0
1
0
0
0
0
0
0
0
TOX1946
CCCCCCCCCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX1947
CCCCCCCCCCCCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX1940
CCCCCCCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX1941
CCOCCOCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX1943
CCCCCCCCCC(C)=O
0
0
0
0
0
0
0
0
0
0
null
0
TOX7728
CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX4394
CC(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX4395
CC(=O)OC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX4399
CC(=O)C(C)O
0
0
0
0
0
0
0
0
0
0
null
0
TOX7624
O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX21396
CCC(C)S
0
0
null
0
null
0
0
0
0
0
null
0
TOX5440
NCCCNCCCN
null
0
0
0
0
0
0
0
0
0
0
0
TOX6935
CCCCCCCCCCCCCCCCCCO
0
0
0
0
0
0
0
0
0
0
null
0
TOX6932
C=CCCCCCCCCCCCCCCCC
0
null
null
null
null
null
null
null
null
0
null
null
TOX6933
CCCCCCCC/C=C\CCCCCCCCN
0
0
0
0
0
0
0
0
0
0
0
0
TOX9149
CCCCCCCCCCCCCCCC(=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX9145
COC(=O)CC(=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX9143
CCCC(C)C
0
0
null
null
1
null
null
null
null
null
1
null
TOX14042
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
null
0
0
1
0
0
0
0
0
null
0
0
TOX26869
CNC(C)CCC=C(C)C
null
0
0
0
0
0
0
0
0
0
0
0
TOX1378
O=C(O)C(Cl)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX1377
FC(F)(Cl)C(F)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX1375
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX1374
BrC(Br)Br
0
0
0
0
0
0
0
0
0
0
0
0
TOX2138
CC/C=C/CCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX2137
CC/C=C\CCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX3846
COP(=O)(NC(C)=O)SC
0
0
0
0
0
0
0
0
0
0
0
0
TOX24252
CC(C)CCCC(=O)O
0
0
0
0
0
0
0
0
0
0
null
0
TOX18818
COC(C)(C)CCCC(C)CC=O
0
0
0
0
0
0
0
0
0
0
0
null
TOX13896
ClP(Cl)(Cl)(Cl)Cl
0
0
null
1
null
1
0
0
0
0
0
0
TOX13326
CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX18810
C=C[Si](C)(C)O[Si](C)(C)C=C
0
0
0
0
0
0
0
0
0
0
0
0
TOX3261
CCCC(C)(COC(N)=O)COC(N)=O
0
0
0
0
0
0
0
0
0
null
0
0
TOX25079
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2]
null
0
0
0
0
0
0
0
0
null
0
0
TOX25078
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
null
0
0
0
0
0
0
0
0
0
0
0
TOX6729
CCCC(=O)OC(=O)CCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX6728
CC(C)=CCC/C(C)=C\CO
0
0
0
null
0
0
0
1
0
0
0
0
TOX6725
CCCCCCC(O)CCCCCCCCCCC(=O)O
1
0
0
0
null
0
0
0
0
null
null
null
TOX6724
CCCCOC(=O)/C=C\C(=O)OCCCC
null
0
0
0
0
1
1
0
0
0
0
0
TOX6727
CC(C)=CCC/C(C)=C/CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX6726
CC(C)=CCCC(C)CCO
0
0
0
0
null
null
0
null
null
null
1
0
TOX15491
CCCCCCCC[N+](C)(C)CCCCCCCC
null
0
0
0
0
0
0
0
0
0
0
0
TOX29378
CCCCON=O
0
0
0
0
0
1
0
0
0
0
0
0
TOX27124
CCCCCCCOC(C)=O
0
0
0
null
null
0
0
0
0
null
0
0
TOX4641
OCC(CBr)(CBr)CBr
null
0
0
0
0
0
0
0
0
0
null
0
TOX4642
O=C(O)C(Cl)Br
1
0
0
null
0
0
0
0
0
0
0
0
TOX4644
O=C(O)C(Cl)(Cl)Br
0
0
0
0
0
0
0
0
0
0
0
0
TOX29095
NC(CCC(=O)O)C(=O)O
0
0
0
0
0
null
0
0
0
0
0
0
TOX29096
OCCCCCCCl
0
0
0
0
0
0
0
0
0
0
0
0
TOX21610
O=C[C@@H](O)[C@H](O)[C@H](O)CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX1584
CC(C)=CC(=O)C=C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX1585
CC(C)(CCC(=O)O)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX1586
CC(=O)CCC=C(C)CCC=C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX1581
CC(C)(CC(=O)O)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX1583
CC(=O)C(C)=O
0
0
0
0
0
0
0
0
0
0
null
0
TOX9608
C=COCC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX9607
C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C
0