1549778
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  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
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549778

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5E)-6,10-dimethyl-2-undeca-5,9-dienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-6,10-dimethylundeca-5,9-dien-2-one

>  <PUBCHEM_IUPAC_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
HNZUNIKWNYHEJJ-FMIVXFBMSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
