91388
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0670    0.0000 C   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
    3.7320   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  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
    5.4641   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91388

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethylcyclohexyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3,3-dimethylcyclohexyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethylcyclohexyl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethylcyclohexyl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,3-dimethylcyclohexyl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,3-dimethylcyclohexyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-8(11)9-5-4-6-10(2,3)7-9/h9H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DXIWBWIDAYBUDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCCC(C1)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCCC(C1)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
