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
TOX9679
Cl[Sn](Cl)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX9671
CC(O)(P(=O)([O-])O)P(=O)([O-])O
0
0
0
0
0
0
0
0
0
0
0
0
TOX9677
O=[Si]=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX22335
CCCCOC(=O)[C@H](C)O
0
0
0
0
0
0
0
0
0
0
null
0
TOX22337
CCCOC(=O)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX22338
CC(COC(C)(C)C)OCCCO
0
0
0
0
0
0
0
0
0
0
null
0
TOX2254
CCOP(=S)(OCC)SCSC(C)(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX1519
CCCCOCCOCCO
0
0
0
null
0
1
1
0
0
0
0
0
TOX1518
O=C(O)/C=C/C(=O)O
1
0
0
0
0
0
0
0
0
0
0
0
TOX1517
O=C(O)/C=C\C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX1516
CCC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX1515
CCCC(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX1513
CCCC=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX7201
CCC(=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7204
CN=C=S
0
0
0
0
0
0
0
0
0
0
0
0
TOX7206
CC(C)=CCO
0
0
0
0
0
0
0
0
0
0
null
0
TOX3914
COP(=O)(OC)O/C(C)=C/C(=O)N(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX3917
ClCCOCOCCCl
0
0
0
0
0
1
1
0
0
0
0
0
TOX520
CC(C)=CCl
0
0
0
0
null
null
0
0
0
0
0
0
TOX24564
CN(C)CCCN(C)CCCN(C)C
0
0
0
null
0
0
0
0
0
0
0
0
TOX24565
NCCCOCCOCCOCCCN
1
1
0
0
0
0
0
0
0
0
0
0
TOX505
CN(C)CCO
0
0
0
0
0
0
0
0
0
1
0
0
TOX508
C[As](C)(=O)O
0
0
0
null
null
0
0
null
0
0
0
1
TOX11863
O=C(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
1
0
null
0
0
0
0
0
0
0
null
0
TOX11862
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
0
0
0
0
null
0
0
0
0
0
0
0
TOX11860
O=C(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)C(F)(F)F
null
0
0
0
null
0
0
0
0
0
0
0
TOX11865
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
1
0
0
0
null
0
0
0
0
0
null
null
TOX11864
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
null
0
0
0
0
null
0
0
0
0
0
0
TOX26095
CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
0
0
0
0
0
0
0
0
0
null
0
0
TOX26548
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
null
0
0
0
0
0
0
0
0
0
null
0
TOX7589
CCCCOCC(C)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX7586
C=C(C)C(=O)OCC[N+](C)(C)C
null
0
0
0
0
0
0
0
0
0
0
0
TOX7857
CC(C)C(=O)OCC(C)(C)C(O)C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX4176
C=C(C)C#N
0
0
0
0
0
0
0
0
0
0
0
0
TOX4177
COP(N)(=O)SC
0
0
0
0
0
0
0
0
0
0
0
0
TOX4174
CCCCSP(=O)(SCCCC)SCCCC
0
0
0
0
0
null
0
0
0
0
0
0
TOX27058
CCOC(=O)CCC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX17580
CNC(=O)CSP(=O)(OC)OC
0
0
0
0
null
0
0
0
0
0
0
0
TOX27051
C=CC(C)=CCC=C(C)C
1
0
0
0
0
0
0
0
0
0
0
0
TOX27057
CCOC(=O)CC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX27056
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX24972
C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C
0
0
0
0
0
0
0
0
0
0
null
0
TOX24793
O=S(=O)([O-])CC(O)CCl
0
0
0
0
0
0
0
0
0
0
0
0
TOX24976
C=CCOCC(CC)(CO)COCC=C
0
0
0
null
0
0
0
null
0
1
0
0
TOX24978
CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C
1
0
0
0
0
0
0
0
0
1
0
0
TOX24798
CC(C)CP(=S)([S-])CC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX2188
CCCCCCCCCCCC#N
0
0
0
0
0
0
0
0
0
0
null
0
TOX2186
C=C(C)C(=O)OCCOCC
0
0
0
null
0
0
0
0
0
0
0
0
TOX12358
CCNC(=O)NC(=O)/C(C#N)=N/OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX3588
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
0
0
0
0
0
0
0
0
0
0
0
0
TOX7076
CCCCCCCCCCCCOS(=O)(=O)O.OCCN(CCO)CCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX4918
C=CCNCC=C
0
0
0
0
0
0
0
null
0
1
1
null
TOX4911
CCCCC/C=C/C=C/C=O
null
0
0
0
0
0
0
0
0
0
0
0
TOX4913
CCCCCCCCCC
1
0
0
0
0
0
0
0
0
null
0
0
TOX4915
C=C(C)C(=O)OCCCCCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX4916
C=CC(=O)NC(C)(C)CC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX4917
CC(=O)CC(C)(C)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX17207
O=C([O-])C(Cl)Cl
0
0
0
1
null
0
0
0
0
1
0
0
TOX7461
NNC(=S)NN
0
0
0
0
0
0
0
0
0
0
0
0
TOX21514
CCCCC/C=C\CCC=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX21519
CCCC(C)C(O)CC
0
0
0
0
0
0
0
null
0
1
0
0
TOX27202
C=C/C(C)=C/C/C=C(\C)CCC=C(C)C
1
0
0
0
0
0
0
0
0
null
0
0
TOX8726
CCCCCCCCCCCCCCOS(=O)(=O)[O-]
null
0
0
0
0
0
0
0
0
0
0
0
TOX6841
CCCCCCOC(=O)CCCCC(=O)OCCCCCC
null
0
0
0
0
0
0
0
0
0
0
0
TOX6842
CCCCCCCCCC(=O)OC
0
0
0
0
0
null
null
0
0
0
0
0
TOX6849
OC/C=C/CO
1
0
0
0
0
0
0
0
0
0
0
0
TOX292
O=CCCl
0
0
null
0
1
0
null
null
null
null
null
null
TOX391
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
null
0
0
0
0
0
0
0
0
0
0
0
TOX4726
NC(N)=O.OO
0
0
0
0
0
0
0
0
0
0
0
0
TOX4724
CCCCCCCC(=O)Cl
0
0
0
0
0
0
0
0
0
1
0
0
TOX7263
CCCCCOC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX7267
CCCCCCCCCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7266
CCCCCCCCCCCCC
0
0
0
0
null
0
0
0
0
0
0
0
TOX7265
OCCCCCCO
0
0
0
0
0
0
0
0
0
0
null
0
TOX7269
C=CCCCCCCCCCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7268
CCCCCCCCCCCCCCC
0
0
0
null
null
0
0
0
0
0
0
0
TOX742
NC(=O)CI
null
0
0
null
null
1
0
0
0
0
0
0
TOX743
IC(I)I
0
0
0
0
0
0
0
0
0
0
0
0
TOX24580
C=CCOCC(CO)(COCC=C)COCC=C
0
0
0
0
0
0
0
0
0
0
null
0
TOX24589
COC(=O)CCCC(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX562
FC(F)OC(F)(F)C(F)Cl
0
0
0
0
0
0
0
0
0
null
0
0
TOX3027
CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
null
0
0
0
0
0
0
0
0
0
0
0
TOX6619
O=S(=O)(Cl)c1ccccc1
0
0
0
null
0
null
null
0
0
0
0
0
TOX26525
COc1cc(O)cc(O)c1
null
0
0
0
0
null
0
0
0
0
0
0
TOX26523
O=C(O)[C@H](O)c1ccccc1
0
0
0
0
0
0
0
0
0
0
null
0
TOX4463
Nc1ccccc1S(=O)(=O)O
0
0
null
1
null
null
0
null
0
0
1
1
TOX1106
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
1
0
0
1
0
0
null
0
0
0
null
0
TOX22180
CNC(=O)Nc1ccc(Cl)c(Cl)c1
0
0
0
0
0
null
0
0
0
0
null
0
TOX22181
CC(=O)Nc1ccc(C)c(Cl)c1
0
0
0
0
0
0
0
0
0
0
0
0
TOX22189
CC(C)N(c1ccccc1)C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX7876
CCc1cccc(C)c1
0
0
0
0
0
0
0
0
0
0
0
0
TOX7877
CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1
null
0
0
0
1
null
0
0
0
0
0
0
TOX4113
CCOP(=S)(CC)Sc1ccccc1
0
0
0
0
null
0
0
null
0
0
null
0
TOX24002
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
null
0
0
0
0
0
0
0
0
0
0
0
TOX27071
Cc1ccccc1CCO
0
0
0
0
0
null
0
0
0
0
0
0
TOX27074
CC(C)COC(=O)c1ccccc1
0
0
0
1
0
null
0
0
0
0
1
null
TOX957
Nc1ccc(N)c([N+](=O)[O-])c1
1
0
0
0
0
0
0
0
0
0
null
0
TOX24914
O=C(O)c1cc(Cl)cc(Cl)c1O
0
0
0
0
0
0
0
0
0
0
0
0
TOX956
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
0
0
0
1
0
0
0
0
0
0
null
0
TOX24918
C=CCOc1c(Br)cc(Br)cc1Br
0