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
|
TOX7438
|
CCCCO[PH](=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| null | 0
| 0
|
TOX26169
|
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26162
|
CC(C)(C)C(=O)NCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27565
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27562
|
C/C=C(\C)C(=O)OCC/C=C\CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27560
|
CC/C=C\CCOC(=O)CCCCC
| 0
|
0
| null | 0
| null | null | 0
| null | null | null | null | null |
TOX22090
|
CCCCCCCCCCCCN(CCO)CCO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX22096
|
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
|
TOX9661
|
CC(CCO)CC(C)(C)C
| 0
|
0
| null | null | null | null | null | 0
| null | 1
| null | null |
TOX9662
|
CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 1
| 0
|
TOX20783
|
C=CC(C)(O)CC/C=C(\C)CCC=C(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21925
|
CCSC(=O)N(CC)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21920
|
CCCCC(CC)COCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22327
|
COCCCOCCCOC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 1
| 0
|
TOX22322
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX941
|
O=N[O-]
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28692
|
CCCCCCCCCC(=O)N[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4775
|
ClCCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7234
|
COC(=O)C(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7233
|
CC(Br)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 1
| 0
| 0
| null |
TOX3434
|
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1690
|
CCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX791
|
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX790
|
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX794
|
S=C([S-])NCCNC(=S)[S-].[Mn+2]
| 1
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24552
|
CC(=O)O[AlH3](O)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX25979
|
OC[C@@H](O)C(O)[C@H](O)CO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24682
|
C=C(C)C(=O)NCCC[N+](C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX244
|
NNC(N)=O
| 0
|
0
| 0
| null | 0
| 0
| 0
| null | 0
| null | 1
| 1
|
TOX29129
|
OCCCCCCCCCCCCBr
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 1
| null | 0
|
TOX29128
|
COS(=O)(=O)C(F)(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27597
|
CC(COCCO)OCCO
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26572
|
N#CCC(=O)NN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1921
|
OCC#CCO
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX12832
|
O=C(O)C(Br)CBr
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX12646
|
CCNS(=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
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| null | 0
|
TOX7591
|
C=CC(=O)NC(C)(C)CS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7595
|
CCCCCCCCS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7599
|
O=C([O-])CS
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7598
|
CC(C)OB(OC(C)C)OC(C)C
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7841
|
CC(C)CCCCCOC(=O)CS
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7837
|
CCC(O)OCC(C)OC(O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX7834
|
C=CC(=O)OCCC(=O)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27040
|
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27043
|
O=S(=O)([O-])SSS(=O)(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27044
|
CCCCCCCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX27046
|
CCCCOC(=O)C(C)CC
| 0
|
0
| null | 0
| null | null | 0
| null | 0
| null | null | null |
TOX19721
|
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24784
|
C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| null | 1
| null | 1
|
TOX6082
|
BrCC(Br)(Br)Br
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6083
|
BrC(Br)C(Br)Br
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| null | 0
|
TOX5692
|
C=CC(=C)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1735
|
CS(C)=O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1731
|
CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1739
|
CCCO
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX25789
|
CNC(=O)OCC[N+](C)(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21847
|
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX16299
|
CCCCCCCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7066
|
CCCCCCCCCCCC(=O)N(C)CC(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7069
|
CCC(C)CO
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| null | 0
| 0
|
TOX21197
|
CCCCCC/C=C\CCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7454
|
CC(=O)CC(=O)N(C)C
| 0
|
0
| 0
| 0
| 0
| null | 0
| 1
| 0
| null | 0
| null |
TOX27545
|
CCCCCCCCCCCSCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27547
|
COC(CC(C)CCCC(C)(C)O)OC
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27239
|
C=CC(C)(O)CC/C=C(/C)CCC=C(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21692
|
COC(=O)CC(C(C)=O)C(=O)OC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5502
|
C=CC(C)(O)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX5505
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
|
TOX5506
|
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6851
|
COCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX12998
|
O=C(O)CCSSCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1404
|
CNC(=S)N(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22343
|
CCCOCCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX4431
|
CSC(C)(C)/C=N\O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX10336
|
N#CCCCl
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX1503
|
ClCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7214
|
O=C([O-])C(=O)[O-].[Ca+2]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7211
|
C=CC(C)(C)C
| 0
|
0
| null | 0
| null | 1
| 1
| null | 0
| 0
| 1
| null |
TOX17028
|
CCCCCCCCCCCCCCCC[N+](C)(C)C
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
|
TOX24577
|
Br[Ca]Br
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24576
|
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24570
|
NCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24572
|
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
| 0
|
0
| 0
| null | 0
| null | null | 0
| 0
| 0
| null | 0
|
TOX27846
|
CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX516
|
CN(C)N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX515
|
CN(C)C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX512
|
CN(C)C(=O)Cl
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX3010
|
C#CC(O)(/C=C\Cl)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24452
|
BrCCCCCCBr
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX25225
|
O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22503
|
CCCCOC(CC)OC(C)COC(O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24742
|
NCCOCCOCCN
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6991
|
CCOP(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6998
|
CC(C)CC(=O)CC(C)CC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX637
|
C=O
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| 0
| null | 0
| 1
|
TOX26883
|
CCCCCCCCCC(=O)NO
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26882
|
CCC(C)C(N)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7868
|
CCCCCCC(C)(C)S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27068
|
CC(=O)OC/C=C(/C)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27066
|
CCCC(=O)C(C)=O
| 0
|
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