172843
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    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    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  3  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
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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
    2.6540    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5530    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
    5.1541   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  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
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
172843

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
149

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADhSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGITABPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4,6-trimethyltetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4,4,6-trimethyl-2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,4,6-trimethyloxan-2-one

>  <PUBCHEM_IUPAC_NAME>
4,4,6-trimethyloxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,6-trimethyloxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4,6-trimethyltetrahydropyran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O2/c1-6-4-8(2,3)5-7(9)10-6/h6H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ANAWSOIMWQHBPG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
142.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CC(=O)O1)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CC(=O)O1)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.09938

>  <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>
6  10  3

$$$$
