Datasets:
HR-machine
/
TOX21

Dataset card Data Studio Files
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Community
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
null
null
0
0
0
1
0
0
1
TOX24527
O=C(CS)OCCOC(=O)CS
0
0
0
0
0
0
0
0
0
0
0
0
TOX24522
CCN(CC)C(=O)N(CC)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX279
C=C(C)CCl
0
0
0
0
0
1
0
0
0
0
0
0
TOX29111
CCCCCCCCCCl
0
0
0
0
0
1
0
0
0
1
0
0
TOX5492
CCCCCCCCCCCCCl
0
0
0
0
0
0
0
0
0
null
0
0
TOX5491
CCCCCCCCCCCC(=O)N(CCO)CCO
null
0
0
0
0
0
0
0
0
0
0
0
TOX6946
C=CC(C)(CCC=C(C)C)OC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX6943
OCC(CO)(CO)CO
0
null
null
null
0
null
0
0
0
0
0
0
TOX14091
CCCCC(=O)Cl
null
0
0
0
0
0
0
0
0
null
0
0
TOX29807
CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
null
0
0
0
0
0
0
0
0
0
0
0
TOX26360
CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
0
0
0
0
0
null
1
0
0
0
0
0
TOX27187
CCC(=O)OCCC(C)CCC=C(C)C
0
0
0
0
null
null
0
0
0
null
0
0
TOX27183
CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO
null
0
0
0
0
0
0
0
0
0
0
0
TOX27182
CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC
0
0
0
0
0
1
0
0
0
0
0
0
TOX27189
CCCCCCCCCCOC(C)=O
0
0
1
1
null
null
0
1
1
1
1
0
TOX1322
CCN(CC)C(=S)SSC(=S)N(CC)CC
null
0
0
0
0
0
0
0
0
0
0
0
TOX1499
CCC(C)Br
0
0
0
0
0
0
0
0
0
0
0
0
TOX1496
N#CCBr
0
0
0
0
0
0
0
0
0
0
0
0
TOX1495
O=C(O)CBr
null
0
0
0
0
0
0
0
0
0
0
0
TOX13511
O=S(=O)(O)F
0
0
0
0
0
0
0
0
0
0
0
0
TOX13519
O=C(Cl)/C=C/C(=O)Cl
1
0
0
0
0
0
0
0
0
0
0
0
TOX24202
CCCCCCCCOC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX24200
O=C(O)CCSCCC(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX2676
CC(C[N+](C)(C)C)OC(N)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX5371
FC(F)(F)C(Cl)Br
0
null
null
null
null
null
null
null
null
0
null
null
TOX3239
CCC(C)C(C)(COC(N)=O)COC(N)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX3235
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
0
0
0
0
0
1
0
0
0
0
0
0
TOX6773
CC(O)CCO
1
0
0
0
0
0
0
0
0
0
0
0
TOX6775
O=C(O)CCS
0
0
0
0
0
0
0
0
0
0
0
0
TOX4222
N=C(N)N[N+](=O)[O-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX4955
CC(C)(C)OOC(C)(C)C
0
0
0
null
0
0
0
0
0
0
null
0
TOX4952
CCCCNCCCC
0
0
0
0
0
0
0
0
0
0
null
0
TOX4953
CCCCN(CCO)CCCC
0
0
0
0
0
0
0
0
0
0
null
0
TOX24667
CC(C)(C)NCCNC(C)(C)C
0
0
0
0
0
0
0
0
0
0
null
0
TOX28562
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX7427
CN(C)CCOCCO
0
0
0
0
0
1
0
0
0
0
0
0
TOX27578
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
0
0
0
0
0
0
0
0
0
0
0
0
TOX27579
CC/C=C\CCOC(=O)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX493
CO[PH](=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX27574
C=CC(C)(CCC=C(C)C)OC(=O)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX8010
CCOC(=O)CC([O-])C(=O)OCC
0
0
1
0
null
null
1
1
1
null
null
null
TOX8015
C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C
null
0
0
0
0
0
0
0
0
0
0
0
TOX5577
C/C=C(/C)C#N
0
0
0
0
0
0
0
0
0
0
0
0
TOX8016
C=CC(=O)OCC[N+](C)(C)C
1
0
0
0
0
0
0
0
0
0
0
0
TOX9302
CCCCCC(CO)CCC
0
0
0
null
0
0
0
0
0
null
0
0
TOX6173
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O
null
0
0
0
0
0
0
0
0
0
null
0
TOX6174
C=CCN(CC=C)CC=C
1
0
0
0
0
0
0
0
0
0
0
0
TOX5141
O=C(NCO)NCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX10060
CC(C)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
null
0
TOX25942
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
null
0
0
0
0
0
0
0
0
0
0
0
TOX7228
C=CCCC#N
0
0
0
0
0
null
0
0
0
0
null
0
TOX7227
C=CC/C=C/C
0
0
0
0
0
0
0
0
0
0
0
0
TOX7223
CCCCOC(=O)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX3936
CCSC(=O)N(CC(C)C)CC(C)C
0
0
0
null
null
0
0
0
0
0
0
0
TOX1689
CCCCCCCCCCC
0
0
0
0
0
1
0
0
0
0
0
0
TOX1688
CCCCCCCCCCC=O
0
0
0
0
0
null
0
0
0
0
0
0
TOX1684
CCCCCCCCCCCCC(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX1683
O=C(O)CCCCCCCCCCCC(=O)O
0
0
1
null
null
1
1
1
0
null
null
1
TOX1680
O=C(CCl)C(Cl)Cl
1
0
0
0
0
0
0
0
0
0
0
0
TOX7364
CCCCCCCC(=O)N(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX13701
CN(C)CCCCCCN(C)C
0
0
null
null
null
null
1
null
1
1
null
null
TOX24549
N#C[Au-]C#N
1
0
0
0
0
0
0
0
0
0
0
0
TOX250
ClC(Cl)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX252
CCC(Br)(CC)C(=O)NC(N)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX21321
CC(O)C(C)O
0
0
0
0
0
0
0
0
0
0
null
0
TOX29136
CCCCCCCCCCCCCCCCCBr
0
0
0
0
0
0
0
0
0
0
0
0
TOX21490
C/C=C(\C)C(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX6564
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX5963
CCCSC(=O)Cl
0
null
null
0
0
null
0
0
0
0
0
0
TOX5967
CC(O)COC(C)(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX26560
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
0
0
0
0
0
0
0
0
0
null
0
0
TOX26566
C=CCCCCCCCCC(=O)OC
null
1
0
0
0
0
0
0
0
0
0
0
TOX3192
CC(O)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX27681
CCC(=O)C(=O)CC
0
0
0
0
0
0
0
0
0
0
0
0
TOX1307
ClC=CCCl
0
0
0
1
0
0
0
0
0
0
1
0
TOX1304
NCCS(=O)(=O)O
1
0
0
0
0
1
1
0
0
0
0
0
TOX7635
CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C
0
0
0
0
0
0
0
0
0
0
null
0
TOX681
CCCCCCCN
0
0
0
0
0
0
0
0
0
0
0
0
TOX21861
CCOP(O)OCC
0
0
0
0
null
0
0
0
0
0
null
0
TOX24958
C[Si](C)(C)O[Si](O)(O)O
0
0
0
0
0
null
0
0
0
0
0
0
TOX24951
C=C(C)C(=O)OCCOP(=O)(O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX6091
FC(Cl)(Cl)C(F)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX9848
CCC(CC)C(C)CCOC(C)=O
null
0
0
0
null
0
0
1
1
0
0
1
TOX5355
O=CCCCC=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX21126
N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O
1
0
0
0
0
null
0
0
0
0
0
0
TOX12624
C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
0
0
0
1
0
0
0
null
0
0
1
0
TOX12627
COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
1
0
0
0
0
0
0
0
0
0
0
0
TOX16288
CCCCCCCCCCC(CO)CCCCCCCC
0
0
0
0
null
0
0
null
0
1
0
0
TOX7050
CN(C)C(=S)[S-]
null
0
0
0
0
0
0
0
0
0
0
0
TOX7443
C=CC(=O)NCOCCCC
1
0
0
0
0
0
0
0
0
null
0
0
TOX7449
CCCCCCCCCC#N
0
0
0
0
0
0
0
0
0
0
null
0
TOX29309
ClCCCCBr
0
0
0
null
0
0
0
0
0
0
null
0
TOX29308
CCCCCCCCCCCBr
0
0
0
0
0
0
0
0
0
0
0
0
TOX29307
CCCCCCCCCBr
0
0
0
0
0
0
0
0
0
0
0
0
TOX27552
CCCCCCOC(=O)CCCCC
0
0
0
null
null
0
0
0
0
0
null
0
TOX27553
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)C(F)(F)F
null
0
0
0
0
0
0
0
0
0
0
0
TOX27556
CC=C(C)C(=O)OCCC(C)CCC=C(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX27558
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
0
0
0
0
0
0
0
0
0
0
0
0
TOX27559
CCCCCCOC(=O)CCC
0
0
0
0
null
0
0
0
0
null
0
0
TOX22089
CCCCCCCCCCCCSC#N
0