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
| null | 0
| 0
|
TOX5804
|
C=CCCCCCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX14957
|
CCOP(=O)(OCC)OP(=O)(OCC)OCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4311
|
O=C([O-])CF
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7959
|
CCCCOCC(C)OCC(C)O
| 0
|
0
| 1
| 0
| null | null | null | 1
| 1
| null | 0
| 0
|
TOX7950
|
C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C
| 1
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7955
|
C=CC(=O)OCCCCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4031
|
Cl/C=C/Cl
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX4030
|
Cl/C=C\Cl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4038
|
OCC(Cl)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6446
|
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7122
|
COC(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX27405
|
CCCC(=O)OCCC(C)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27155
|
N[C@@H](CCC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27152
|
CCCC(=O)OC/C=C(\C)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24834
|
CP(=O)([O-])OCCC[Si](O)(O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24831
|
CCCCOC(=O)C(C)OC(=O)CCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24832
|
COC(C=C(C)CCC=C(C)C)OC
| 0
|
0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24839
|
C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31622
|
CCOC(=O)C(=O)CCCCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2605
|
CC(C)CCON=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2062
|
CC(=O)C(C)C
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX28573
|
CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX18725
|
CCCCCCCCCCCCCCBr
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX899
|
O=[Mo](=O)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7133
|
CCOP(=S)(S)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX7137
|
CCCCCCCC/C=C\CCCCCCCC(N)=O
| 0
|
0
| 0
| 0
| 0
| null | 0
| null | 0
| null | 1
| null |
TOX7134
|
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1866
|
CCCCOC(=O)CCCCC(=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX325
|
C[N+](C)(C)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX326
|
O=[Cr]O[Cr]=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX327
|
[Cr+3]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7544
|
CC=CC(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21256
|
OCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| null | null | 0
| null | 0
| null |
TOX27527
|
CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6224
|
COCCOCCOCCOC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2886
|
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
| 0
|
null | null | null | null | null | null | null | null | null | null | null |
TOX26418
|
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX26411
|
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26412
|
C[C@@H](O)[C@H](N)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22254
|
CCCCCCCCCCCCCCCC(=O)NCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27093
|
CCCCCC#CC(=O)OC
| 0
|
1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1277
|
C/C=C/C=C/C(=O)O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX2956
|
CCN(CC)C(=S)[S-]
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9062
|
CCC(OCCCOC)OC(C)=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX7304
|
C[Sn](C)(Cl)Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7308
|
CCCCC(CC)C(=O)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7309
|
CCOCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX27408
|
COC(=O)CC(C)CCC=C(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX664
|
OCC(O)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24389
|
COC(C)(C)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX662
|
OCC(O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX9683
|
O=S(=O)(O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9688
|
[Fe+2]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX6432
|
CC(C)(C)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6436
|
CC(C)(CO)[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5220
|
CCCCCCCCCCCCS
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3101
|
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| 0
|
0
| null | 0
| null | null | 0
| null | 0
| null | null | null |
TOX12537
|
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6880
|
CC(=O)OCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| null | 0
| 0
|
TOX6881
|
CCCCCCCCCCCCCCCCCC(=O)OCCO
| null |
0
| 0
| 0
| null | null | null | 0
| 0
| 0
| 0
| 0
|
TOX6882
|
CCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6889
|
CCCCCCCCCCCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9619
|
N#C[S-]
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1340
|
CC(N)=S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29273
|
CCCCCCCCCCCCCCCCI
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX29275
|
CCC(C)(C)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX29279
|
C=CCCC=C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4370
|
CC(C)CC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4376
|
CCCSC(=O)N(CCC)CCC
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| 0
| 1
| null |
TOX1413
|
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4014
|
ClC(Cl)(Br)Br
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21440
|
CCC(C)COC(=O)CC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27134
|
CC=CC(=O)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| null | null | null | null | 1
| 1
|
TOX27132
|
CSCCCN=C=S
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5427
|
CC(C)(O)C#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5425
|
NO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null |
TOX5424
|
[NH3+]O.[NH3+]O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5423
|
NCCNCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX3734
|
CCCC(CCC)C(N)=O
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31603
|
CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1427
|
CCOC(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1426
|
NC(N)=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9210
|
CCCC[Sn](Cl)(Cl)Cl
| 1
|
1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9217
|
CCCOCC(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24818
|
CCCCCCC(CO)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24812
|
COC(C)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28513
|
CC(C)(S)C(=O)N[C@@H](CS)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24815
|
CCCCOC(=O)CCCCCCCC(=O)OCCCC
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4442
|
C=CCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4447
|
C=CCOC(=O)CCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4448
|
C=CCSSCCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4449
|
C=CCNC(N)=S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7113
|
CC(C)C(O)C(C)(C)CO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24760
|
Cl[Nd](Cl)Cl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7388
|
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21270
|
CC(=O)OCCC(C)CC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX340
|
[Co+2]
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21275
|
CCCCCCCCCCCC(=O)OCC(O)CO
| 0
|
0
| null | null | null | null | 1
| null | 1
| 1
| null | 0
|
TOX345
|
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1653
|
CCCCC=O
| 0
|
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