ContaminantDB: Showing structure for CHEM007736: 2,2,6-TRIMETHYLCYCLOHEXANONE

17000
  -OEChem-09042105393D

26 26  0     1  0  0  0  0  0999 V2000
    0.2178    2.0120    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.0865   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.3115    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    0.0623   -0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1706   -2.0918    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -1.2996    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.8303    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.8622    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.0013   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    0.8508   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -1.9022    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.2101    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -0.0787   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -2.3373   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -3.0452    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.1662    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.8809   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.8569    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    1.0059    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    0.3301    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.5460   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    0.9987   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -0.5078   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    1.0623    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.2951   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    1.8108   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17000

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
2
1
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000426800000005

> <PUBCHEM_MMFF94_ENERGY>
17.5185

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17458638838167815903
13024252 1 14346341467830460564
16945 1 17822021925010324759
18185500 45 18198047084911527023
21040471 1 18409455803490782506
23235685 24 18408606954739158328
23552423 10 18121219783572806231
241688 4 16895670961937921450
2748010 2 18409739464590334374
29004967 10 18114754732547863513
5084963 1 17678170705619206238
528862 383 18261116210020614307
528886 8 18411419496776939488

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.83
1.93
0.97
0.68
0.45
0.31
-0.8
0.01
0.29
-0.35
-0.5
-0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.647

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007736: 2,2,6-TRIMETHYLCYCLOHEXANONE

Structure for CHEM007736: 2,2,6-TRIMETHYLCYCLOHEXANONE