101115
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    4.3660    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101115

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
184

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADkSAgAACAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAABIAAAAAQAAEAAAAAAGIyFCPAAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2,6,6-trimethyl-cyclohexanone

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

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,6-trimethyl-6-oxidanyl-cyclohexan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2,6,6-trimethyl-cyclohexanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FWCGLHYHGUHPRY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
156.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC(C1=O)(C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC(C1=O)(C)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.11503

>  <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  1  3

$$$$
