11030204
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11030204

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAAAAAAQAAAAAAgAAIAYIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,5Z)-5,6,7-trimethyl-4-octa-2,5-dienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,5<I>Z</I>)-5,6,7-trimethylocta-2,5-dien-4-one

>  <PUBCHEM_IUPAC_NAME>
(2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-6-7-11(12)10(5)9(4)8(2)3/h6-8H,1-5H3/b7-6+,10-9-

>  <PUBCHEM_IUPAC_INCHIKEY>
QWRGOHMKGNCVAC-KQHSAVHASA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C(=O)/C(=C(/C)\C(C)C)/C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
