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
TOX5580
C=CCOC(=O)COCCC(C)C
null
0
0
0
0
0
0
0
0
0
0
0
TOX21672
CCOC(=S)SSC(=S)OCC
0
0
null
0
null
0
null
null
null
null
null
null
TOX15589
CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC
null
0
0
0
0
0
0
0
0
null
0
0
TOX26720
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
null
0
0
0
0
0
0
0
0
0
0
0
TOX22038
CCCCCCCOC(=O)CCC
0
0
0
0
0
0
0
0
0
0
null
0
TOX4328
CCOP(=S)(OCC)OP(=S)(OCC)OCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7982
CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX7983
CCC(O)OCCCOC
0
0
0
0
0
0
0
0
0
0
0
0
TOX5
CC(N)=O
0
0
null
null
1
null
null
null
0
null
1
null
TOX2
CC=O
null
0
0
0
0
0
0
null
0
0
0
0
TOX20765
COC(=O)/C=C\C(=O)OC
1
0
0
0
0
0
0
0
0
0
0
0
TOX9
CC#N
0
1
1
0
null
1
1
0
0
null
0
0
TOX28898
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX24863
CCOC(=O)CC(C(C)=O)C(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX24867
C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX9240
C=C[Si](OC)(OC)OC
0
0
0
1
0
1
1
0
0
0
null
0
TOX6219
CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO
null
null
0
0
0
0
0
0
0
0
null
0
TOX9249
CN(C)CCN(C)CCN(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX2058
CCCCSCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX597
OCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX593
CCN(N=O)C(N)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX7169
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
0
1
0
0
0
0
0
0
0
1
null
0
TOX843
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX845
COS(C)(=O)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX844
C=C(C)C(=O)OC
0
0
0
null
null
0
0
null
0
0
0
1
TOX846
CN(N=O)C(=N)N[N+](=O)[O-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX1837
CCN(CC)CCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX9668
O=[N+]([O-])[O-].[NH4+]
0
0
0
0
0
0
0
0
0
0
0
0
TOX6141
O=C(O)CS
0
0
0
0
0
0
0
0
0
0
0
0
TOX7577
CC(CO)(CO)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX7579
OCCOCCOCCOCCOCCO
0
0
0
0
0
0
0
0
0
0
0
0
TOX25779
NCCS
0
0
0
0
0
0
0
0
0
0
0
0
TOX2918
O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr
0
0
0
0
0
0
0
0
0
0
0
0
TOX22209
CCCCCCCCN(C)CCCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX24985
C=COCCOCCOC=C
0
0
0
0
0
0
0
0
0
0
0
0
TOX24980
CN(C)CCCNCCC#N
0
0
0
0
0
0
0
0
0
null
0
0
TOX24983
C=CC(=O)OCCOCCOCC
1
0
0
0
0
0
0
0
0
0
null
0
TOX7370
CO[Si](C)(OC)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX694
CN(C)P(=O)(N(C)C)N(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX696
CCCCCC(N)=O
0
0
0
null
0
0
0
0
0
0
0
0
TOX7086
CCCCCCC(O)CCCCCCCCCCC(=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7085
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
0
0
0
0
null
null
0
null
0
1
null
0
TOX7084
CC(C)OC(=S)[S-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX2267
CNC(=O)ON=C(C)SC
0
0
0
0
0
0
0
0
0
0
0
0
TOX24450
CCCOC(OCCC)OCCC
0
0
0
0
0
0
0
0
0
0
null
0
TOX24451
COC(=O)CCCCC(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX21137
CC[N+](CC)(CC)CC
0
0
1
0
null
0
0
1
1
null
null
null
TOX24454
CCOC(=O)CC(=O)CCl
0
0
0
0
1
0
0
0
0
0
0
0
TOX24455
C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX479
CNC(=O)CSP(=S)(OC)OC
0
0
0
null
null
0
0
0
0
null
0
1
TOX5830
BrC(Br)C(Br)(Br)Br
null
0
null
0
null
null
0
null
0
null
null
0
TOX6563
CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO
null
0
0
null
0
0
0
0
0
0
0
0
TOX587
CCOC(=O)CBr
null
0
0
0
0
0
0
0
0
0
0
0
TOX22059
CCCC(=O)OCCC(C)C
0
0
0
null
null
null
0
null
null
0
1
1
TOX4300
O=[Se](O)O
1
0
0
0
null
0
0
0
0
0
0
0
TOX4303
NC(N)=[Se]
0
0
0
0
0
0
0
0
0
0
0
0
TOX7966
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
0
0
0
0
null
0
0
1
0
null
0
0
TOX7963
CC(C)CCCCCCCCCCCCCCC(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX4045
CCOS(=O)(=O)OCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX27162
C=CC(=O)CCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX27160
C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX27167
CNC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX24840
C=C(C)CS(=O)(=O)[O-]
0
0
0
0
null
null
0
0
0
0
null
0
TOX24845
CCCCOC(=O)CCS
0
0
0
0
0
null
0
0
0
0
null
0
TOX24844
CCCCCCCCOCCCN
null
0
0
0
0
0
0
0
0
0
null
0
TOX24847
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C
0
0
0
0
0
0
0
0
0
0
0
0
TOX24848
C=CC(=O)NCOCC(C)C
null
0
0
0
0
0
0
0
0
0
0
0
TOX5796
CCCCCCCCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX1472
CCOC(=O)N(C)N=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX9263
CNCCS(=O)(=O)[O-]
0
0
0
0
0
0
0
0
0
0
1
0
TOX9267
CCO[Si](CCCCl)(OCC)OCC
0
0
0
0
0
1
null
0
0
0
0
0
TOX2070
CCCCCCCCCCCC(C)=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX18732
CCOC(=O)CCC(=O)OCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX7148
FC(F)(F)C(Cl)(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX7149
N#CCC(=O)O
0
0
0
0
0
0
0
0
0
null
0
0
TOX7146
CCSCC
0
0
0
0
0
0
0
0
0
0
0
0
TOX868
ClCCl
0
0
0
0
0
0
0
0
0
0
0
0
TOX1816
C=CCOC(=O)C(=C)C
0
null
null
0
0
0
0
0
0
0
0
0
TOX1817
OCC(Br)CBr
0
0
0
0
0
0
0
0
0
null
0
0
TOX15106
NCCCC(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX1818
CCC(C)C=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX4822
C[Si](C)(C)Cl
1
0
0
0
0
null
0
0
0
0
1
0
TOX4824
CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl
null
0
0
0
0
0
0
0
0
0
0
0
TOX315
O=[N+]([O-])C(Cl)(Cl)Cl
0
0
0
0
null
null
null
0
0
0
0
0
TOX7556
CCC(=O)[O-].CCC(=O)[O-]
0
0
0
0
0
0
0
0
0
0
0
0
TOX7550
O=C([O-])CCl
0
0
0
0
0
0
0
0
0
0
0
0
TOX21246
OCCCO
0
0
0
0
0
0
0
0
0
0
null
0
TOX21790
CC(C)=CCCC(C)CC=O
0
1
1
null
0
null
null
0
0
0
0
0
TOX6796
COCC(C)OC(C)=O
null
0
null
0
0
0
0
0
0
0
null
0
TOX24862
O=C(O)CCCCCCCCCC(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX22266
CCCCCSCCCCC
0
0
null
null
null
null
1
1
1
null
null
null
TOX22264
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
null
0
0
0
0
0
0
0
0
0
0
0
TOX27089
CC(S)C(C)S
0
0
0
0
0
0
0
0
0
0
0
0
TOX27086
CCCCCC/C=C/C=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX27083
CCCC(=O)OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX27630
CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO
1
0
null
0
0
null
0
0
null
0
null
1
TOX1264
O=[Se]=O
1
0
0
0
0
0
0
0
0
0
0
0
TOX7310
ClC/C=C\CCl
null
0
0
0
0
0
0
0
0
0
0
0
TOX7314
CC(C)(C)C(=O)C(=O)O
0
0
0
0
0
0
0
0
0
0
0
0
TOX26233
CCOC(=O)NC(O)C(Cl)(Cl)Cl
0