6437982
 OpenBabel05082101102D

 33 32  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  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 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437982

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
180

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAIIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-4,8-dimethyldeca-4,9-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(4E)-4,8-dimethyldeca-4,9-dienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-4,8-dimethyldeca-4,9-dienal

>  <PUBCHEM_IUPAC_NAME>
(4E)-4,8-dimethyldeca-4,9-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-4,8-dimethyldeca-4,9-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-4,8-dimethyldeca-4,9-dienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3/b12-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
QVEOSYKPYFNQAZ-XYOKQWHBSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
180.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.29

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  7  3

$$$$
