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
| null |
TOX13673
|
COC(=O)CS
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX17708
|
O=C([O-])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
| 0
| 0
| 0
| null | 0
|
TOX17709
|
O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX13493
|
CCOC(=O)C(C)C(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX413
|
ClCC(Br)CBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX415
|
BrCCBr
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX2247
|
C=CC(C)(O)CCC=C(C)CCC=C(C)C
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX5218
|
CCCCCCCCCCCCOCCO
| 0
|
0
| 0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
|
TOX5811
|
CCCCCCCC/C=C\CCCCCCCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5816
|
O=C(O)C(=O)O
| 0
|
0
| null | null | null | null | 0
| null | null | null | 1
| 1
|
TOX22462
|
IC(I)=C(I)I
| null |
0
| 0
| null | 0
| 1
| 0
| 0
| 0
| null | 0
| 0
|
TOX22465
|
O=P([O-])([O-])OP(=O)([O-])[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX22468
|
CNC(=O)ON=C(CSC)C(C)(C)C
| 0
|
null | 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6894
|
CCCCCCCCS
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX6899
|
N#CCCSCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29264
|
C/C=C(\C)C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4368
|
CCOCCOCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4362
|
CC(Cl)C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4366
|
CCN(CC)CC
| 0
|
null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21472
|
C#CC(C)(O)CC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4798
|
CC(C)(Cl)[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27416
|
C=CC(=C)CCCC(C)(C)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27415
|
C=CC(C)(O)CC/C=C(\C)CC
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4797
|
CCC(Cl)[N+](=O)[O-]
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31572
|
CCCC(CCC)(C(=O)OCC)C(=O)OCC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31570
|
C=C(C)C(=O)OCC(O)CO
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31579
|
N#CSCC(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24827
|
CC(=O)OCC(C)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24826
|
CC(C)CCCC(C)CC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24823
|
C=C(C)C(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24828
|
C=CCCCCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| null | null |
TOX9203
|
CCN(CC)CCCl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28500
|
CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX25151
|
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX44
|
C=CCO
| 0
|
0
| 0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 0
|
TOX45
|
C=CCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX47
|
C=CCN=C=S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX48
|
C=CCOC(=O)CC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5276
|
CCCCNCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7120
|
O=S([O-])CO
| 0
|
null | null | 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5278
|
CCSC(=O)Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1873
|
C=CC(=O)OCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1874
|
CCCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1877
|
OCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1879
|
CCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX332
|
O=C(O)CC(O)(CC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21266
|
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21265
|
CCCCCCCCC(CO)CCCCCC
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21261
|
C=CCOCC(O)CCl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27537
|
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26831
|
O=C([O-])CC(O)C(=O)[O-]
| 0
|
0
| 0
| null | null | 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX26400
|
CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28546
|
CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
| null |
0
| 0
| 0
| 0
| 0
| null | 1
| 0
| null | 0
| null |
TOX22243
|
CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O
| null |
0
| null | 0
| null | 0
| 0
| null | null | null | null | null |
TOX24865
|
CCCCCCCCCCCCCCN(CCO)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1206
|
CC(O)CO
| 0
|
null | 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7338
|
C/C(Cl)=C/CCl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7334
|
CCO[Si](CCC#N)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7333
|
CCO[Si](CCCN)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX654
|
CC(=O)OC/C=C(\C)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24364
|
BrCCCCBr
| 1
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24360
|
CC(C)CCCC(C)CCO
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24361
|
NNC(=O)CCCCC(=O)NN
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24363
|
CCCCCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9698
|
O=S(=O)([O-])OOS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9692
|
O=[N+]([O-])[O-].[K+]
| 0
|
0
| 0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
|
TOX5185
|
CCCNCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5186
|
CCC(O)OC(O)CC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31395
|
CCN(CC)CCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6422
|
CS(=O)(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6423
|
C[Si](C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX15013
|
Cl[Zn]Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX22400
|
CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
| 0
|
null | null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX434
|
ClC/C=C/CCl
| 1
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX437
|
CC(Cl)Cl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX438
|
ClCCCl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1998
|
CCCCOC(=O)CCC(=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1996
|
CCC(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7596
|
COCCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4344
|
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7920
|
CCCCN(CCCC)CCCCCCN(CCCC)CCCC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7924
|
CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C
| 0
|
null | 0
| 0
| null | null | null | 0
| 0
| 0
| 0
| 0
|
TOX9246
|
CCCCCCCC[Si](OCC)(OCC)OCC
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7928
|
CCCCC(CC)CO[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX14968
|
NC(=S)NC(N)=S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX10607
|
CCOC(C)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4001
|
CC(Cl)(Cl)C(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX15214
|
C=CC(O)CCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7346
|
C[Sn](Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21451
|
C=CCS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX8842
|
O=P([O-])(O)OP(=O)([O-])O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27125
|
C=CCCCCCCCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27123
|
CCCCCCCCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27129
|
COC(=O)C=C(C)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27128
|
CC(=O)OCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2055
|
CC(=O)OC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5438
|
NC(=O)NO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9192
|
COC(=O)OC
| 0
|
null | null | 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5758
|
CCCCCC[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5751
|
O=[N+]([O-])CCO
| null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.