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
|
TOX5642
|
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5641
|
Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1708
|
O=C([O-])c1ccccc1O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1709
|
NC(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25753
|
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
| 0
|
0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| null | 1
| 0
|
TOX958
|
Nc1ccc([N+](=O)[O-])cc1N
| 1
|
1
| null | 0
| null | null | 0
| null | 0
| 0
| null | 0
|
TOX4781
|
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
| 1
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX28636
|
CNCC(=O)c1ccc(O)c(O)c1
| 0
|
0
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 1
| null | 0
|
TOX4930
|
Cc1ccc(N)c(N)c1
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25007
|
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
| null |
0
| 0
| 1
| null | 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX5889
|
ONc1ccccc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX5888
|
O=CC(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null |
TOX25005
|
ClCc1ccc(Cl)cc1Cl
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31626
|
Cc1ccc(C(=O)C(=O)[O-])cc1C
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20285
|
CC(=O)c1ccccc1O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
TOX20284
|
O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4704
|
Cc1ccc(C(C)(C)C)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX10307
|
Nc1cc(Cl)cc(Cl)c1
| 0
|
0
| null | 0
| null | null | null | 0
| null | null | 1
| null |
TOX1559
|
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7249
|
O=Cc1ccc(C(=O)O)cc1
| 1
|
0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7247
|
CC(C)(O)c1ccccc1
| 0
|
0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7241
|
ClCc1ccccc1Cl
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7240
|
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX24617
|
N#CCc1cccc(C(F)(F)F)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24618
|
COc1cccc(Br)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7312
|
CC(O)COc1ccccc1
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| 1
| 0
| null | 0
|
TOX764
|
CC(C)OC(=O)Nc1cccc(Cl)c1
| 0
|
0
| 0
| 0
| null | 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX766
|
CC(C)OC(=O)Nc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6265
|
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5074
|
O=C(O)c1ccc(O)cc1O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3041
|
NC(=O)OCC(COC(N)=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX3044
|
CCNC(C)Cc1cccc(C(F)(F)F)c1
| null |
0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX12417
|
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
| null |
0
| 0
| null | null | null | 0
| 0
| null | null | 0
| 0
|
TOX26055
|
COc1ccc(C=CC(=O)OCCC(C)C)cc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX26509
|
CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX2803
|
NC(=O)OCC(O)COc1ccc(Cl)cc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX6074
|
CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5668
|
COC(=O)c1ccc(C)cc1
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5662
|
CC(=O)C=Cc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX617
|
C=CCc1ccc(O)c(OC)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24939
|
COc1c(Br)cc(Br)c(C)c1Br
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24930
|
NS(=O)(=O)c1ccccc1OC(F)(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25089
|
NS(=O)(=O)c1ccc(C(=O)O)cc1
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| 0
| 1
| 0
| 1
|
TOX24429
|
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX12316
|
Cc1cc(O)cc(C)c1Cl
| 0
|
0
| 0
| 1
| null | 1
| 0
| 0
| 1
| 0
| 0
| 0
|
TOX29366
|
COC(=O)c1ccc(CBr)cc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| null | 0
| 1
| 1
| 1
|
TOX155
|
S=C=NCc1ccccc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX153
|
ClCc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX152
|
OCc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX151
|
CC(=O)OCc1ccccc1
| 0
|
0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5864
|
CCOc1ccc(N)cc1
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5862
|
CCOc1cccc(N)c1
| 0
|
0
| 0
| 0
| 0
| null | null | null | 0
| null | null | 0
|
TOX26265
|
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26264
|
CCOc1cc(NC(C)=O)ccc1C(=O)OC
| 0
|
0
| 0
| 1
| null | 0
| null | 0
| 0
| 1
| 1
| 1
|
TOX27242
|
COc1ccc(N)cc1N
| 1
|
0
| 0
| null | null | null | 0
| 0
| null | 0
| 1
| 0
|
TOX20732
|
O=C=Nc1ccc(Cl)cc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20731
|
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX20734
|
CCCCC(CC)COC(=O)c1ccccc1O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| null | 0
|
TOX24635
|
C=Cc1ccc(S(=O)(=O)[O-])cc1
| 1
|
0
| 0
| 0
| null | null | null | null | null | null | null | null |
TOX24639
|
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
| null |
null | null | null | null | null | null | null | null | 1
| null | null |
TOX31681
|
Nc1cc(C(F)(F)F)ccc1S
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28731
|
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28736
|
CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28735
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1
| 1
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX28734
|
CC(NN)c1ccccc1
| 0
|
null | null | 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1860
|
O=Cc1ccc(Cl)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27818
|
CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27816
|
CCN(CC)C(C)C(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5640
|
Cc1cccc(C(=O)O)c1[N+](=O)[O-]
| 0
|
0
| 0
| 1
| null | null | 0
| 0
| null | 1
| 1
| null |
TOX5058
|
CCN(CC)c1ccc(N)cc1
| 1
|
1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| null | 0
| 0
|
TOX38
|
C=CCOc1ccc(CC(=O)O)cc1Cl
| null |
1
| 0
| null | null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX708
|
NNc1ccc(C(=O)O)cc1
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX18924
|
CCCCCCOc1ccccc1C(=O)O
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| 0
| null | 0
|
TOX12431
|
CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC
| 1
|
0
| 0
| 0
| null | 1
| 1
| null | 0
| null | 1
| null |
TOX6655
|
CCOc1ccc([N+](=O)[O-])cc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25300
|
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6652
|
CC(C)c1ccc(C(C)C)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26073
|
O=C(O)CNC(=O)c1ccccc1
| 0
|
1
| 0
| 0
| null | 1
| 1
| 0
| 0
| null | 0
| 0
|
TOX26078
|
CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7521
|
O=Cc1cccc(Br)c1
| 0
|
1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX25759
|
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26389
|
Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27038
|
CCc1ccc(O)c(OC)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| null | 0
| 0
|
TOX2922
|
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
| null |
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5607
|
C=CCc1ccc(OC)c(OC)c1
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25862
|
CCN(CC)CCNC(=O)COc1ccc(OC)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| null | 0
| 0
|
TOX28927
|
COc1cc(CC(C)N)c(OC)cc1Br
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28929
|
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX3523
|
CC(C)c1cccc(C(C)C)c1O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2217
|
COc1cc(OC)c(OC)cc1C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24401
|
N=C(N)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24407
|
Cc1ccc(C(N)=O)cc1N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3295
|
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| null | 0
| 0
| null | 0
|
TOX12337
|
CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX135
|
c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX134
|
O=Cc1ccccc1
| 0
|
0
| 0
| 1
| null | 0
| 0
| 0
| 0
| null | null | 0
|
TOX5840
|
Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
| null |
0
| 0
| null | 0
| 1
| 0
| 0
| 0
| null | 0
| 0
|
TOX29386
|
O=C(CBr)c1ccccc1
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX29383
|
COc1ccc(C=O)cc1O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29382
|
CCN(CC)CCNC(=O)c1ccc(N)cc1
| 0
|
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