17000
 OpenBabel05082101102D

 26 26  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9700    0.0000 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_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiECPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,6-trimethylcyclohexanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,6-trimethyl-1-cyclohexanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,6-trimethylcyclohexan-1-one

>  <PUBCHEM_IUPAC_NAME>
2,2,6-trimethylcyclohexan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,6-trimethylcyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,6-trimethylcyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZPVOLGVTNLDBFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
140.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(C1=O)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCC(C1=O)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
4  10  3

$$$$
