68346
 OpenBabel05082101102D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68346

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAAAAAAQAAAAAAgAAIAQIAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,6-trimethylhepta-1,5-dien-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,3,6-trimethyl-4-hepta-1,5-dienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,3,6-trimethylhepta-1,5-dien-4-one

>  <PUBCHEM_IUPAC_NAME>
3,3,6-trimethylhepta-1,5-dien-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,6-trimethylhepta-1,5-dien-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,6-trimethylhepta-1,5-dien-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OTYVBQZXUNBRTK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
