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
| null | 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX1311
|
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1359
|
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX575
|
C=CCc1ccc(OC)cc1
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31528
|
COC(=O)c1ccc(NC(C)=O)cc1OC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31529
|
COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31520
|
Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31521
|
CCOC(=O)c1ccc(O)c(O)c1
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31525
|
CC(=O)c1ccc(O)c(C(N)=O)c1
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31526
|
CCCC(=O)Nc1ccc(O)c(C(C)=O)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX20719
|
CC(=O)CC(=O)Nc1ccc(C)cc1C
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20718
|
COc1cc(Cl)c(OC)cc1N
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20711
|
CCOC(=O)c1ccccc1C
| 0
|
0
| null | null | null | null | null | null | 0
| null | null | 1
|
TOX20713
|
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
| null |
0
| null | 0
| 0
| null | 0
| 0
| 0
| 1
| null | 1
|
TOX20715
|
C=CC(=O)OCCOc1ccccc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20714
|
Cc1cc(C)c(N)c(Cl)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24878
|
CCCOC(=O)c1ccccc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24650
|
Cc1ccc(N(CCO)CCO)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24877
|
CCC(=O)Nc1cccc(N)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28715
|
CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28714
|
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX2027
|
Nc1ccc(F)cc1
| 0
|
0
| 0
| null | null | null | 0
| 0
| 0
| 0
| null | 0
|
TOX6220
|
CCOc1cc(OCC)c(C(C)=O)cc1OCC
| 0
|
0
| 0
| 1
| 0
| 1
| null | 0
| 0
| 0
| null | 0
|
TOX5037
|
CCN(CC)c1cccc(O)c1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1134
|
NC(=S)Nc1ccccc1
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX17515
|
CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX15
|
CC(=O)NNc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX721
|
CCOc1ccc(NC(=O)CC(C)O)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX859
|
CC(O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX580
|
CCOc1ccc(NC(N)=O)cc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX581
|
CCOc1ccccc1C(N)=O
| 0
|
0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX855
|
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX4855
|
COc1cc(N)ccc1C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1828
|
CC(=O)c1ccccc1
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX1823
|
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3089
|
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7506
|
O=C(Cl)c1cc(Cl)cc(Cl)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7507
|
COC(=O)c1cccc(Cl)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX281
|
O=[N+]([O-])c1ccc(Cl)cc1
| 0
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5629
|
Cc1cc([N+](=O)[O-])ccc1N
| 0
|
0
| null | null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5628
|
Cc1c(N)cccc1[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | null | null | 0
| 0
|
TOX26902
|
COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX22219
|
CCCc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25847
|
CC(=O)Nc1cc([As](=O)(O)O)ccc1O
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25843
|
OCc1ccccc1O
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28948
|
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
| 0
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| null | 0
| 0
|
TOX28942
|
CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
| null |
0
| 0
| 1
| 1
| 1
| null | 0
| 0
| 1
| 1
| 0
|
TOX4687
|
CC(C)(C)c1ccc(O)c(O)c1
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4683
|
CCCCOC(=O)c1ccccc1N
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX18686
|
Cc1cccc(C(=O)O)c1O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7342
|
[S-]c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7343
|
CC(C)(C)c1ccc(C=O)cc1
| 0
|
0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4532
|
COc1ccc(N)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2279
|
CC(C)c1cccc(C(C)C)c1N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24466
|
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24465
|
Nc1ccc(S(=O)(=O)O)c(N)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24462
|
CCO[Si](OCC)(OCC)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25591
|
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX445
|
CC(C)OC(=O)COc1ccc(Cl)cc1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX444
|
CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX446
|
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX441
|
CC(Oc1cc(Cl)ccc1Cl)C(=O)O
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX440
|
CC(Oc1ccc(Cl)cc1Cl)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX443
|
CCCCOC(=O)COc1ccc(Cl)cc1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX442
|
O=C(O)COc1ccc(Cl)cc1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4997
|
O=[N+]([O-])c1cccc(Cl)c1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4998
|
O=[N+]([O-])c1ccc(Cl)cc1Cl
| null |
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4999
|
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4337
|
CCN(CC)C(=O)SCc1ccc(Cl)cc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4338
|
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7978
|
CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O
| 0
|
0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX27174
|
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31507
|
COC(=O)c1cc(S(N)(=O)=O)ccc1OC
| 0
|
0
| null | 0
| null | 0
| 0
| 1
| 0
| null | null | null |
TOX24851
|
C=CC(=O)OCC(O)COc1ccccc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28777
|
CN(C)C(=O)CNC(=O)Cc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX28779
|
C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC
| 0
|
0
| 0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
|
TOX6202
|
O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6203
|
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
| 1
|
0
| 0
| null | 0
| 0
| null | 0
| 0
| 0
| 1
| null |
TOX6207
|
Oc1ccc(Cl)c(Cl)c1Cl
| null |
0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6204
|
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null |
TOX6205
|
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1
| null |
0
| 0
| 1
| 0
| null | 0
| null | 0
| 0
| 1
| null |
TOX6208
|
Oc1cc(Cl)cc(Cl)c1Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX6209
|
Oc1c(Cl)ccc(Cl)c1Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5014
|
ClC(Cl)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2049
|
Cc1cc(C)c(O)c(C)c1
| 0
|
0
| 0
| 1
| null | 0
| 0
| null | null | 0
| 0
| null |
TOX876
|
Cc1cc(O)ccc1O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7158
|
O=C(Cl)OCc1ccccc1
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX3315
|
C[C@](N)(Cc1ccc(O)cc1)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1808
|
Cc1ccccc1O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1801
|
CCN(CCO)c1cccc(C)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1800
|
CCN(CC)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| null | 0
| 0
| 0
| 0
|
TOX1803
|
CC(=O)CC(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4835
|
O=CC=Cc1ccccc1
| 0
|
1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4834
|
O=C/C=C/c1ccccc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX13876
|
BrCCc1ccccc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27617
|
COc1cc(C)ccc1C(C)C
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX27610
|
O=CCCc1ccccc1
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX27344
|
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26699
|
CC(C)NCC(O)c1ccccc1Cl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20694
|
CCCCOC(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX20697
|
Cc1c(Cl)cccc1Cl
| 0
|
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