6436719
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.4400    0.0000 O   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
    8.9282    0.4400    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
    6.3301   -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
    7.1962    0.4400    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
    8.0622   -1.0600    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
    4.5981   -1.0600    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
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5349    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
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436719

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACIAihSgAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6E)-3,7,9-trimethyldeca-2,6-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,6E)-3,7,9-trimethyldeca-2,6-dienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,6<I>E</I>)-3,7,9-trimethyldeca-2,6-dienal

>  <PUBCHEM_IUPAC_NAME>
(2E,6E)-3,7,9-trimethyldeca-2,6-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6E)-3,7,9-trimethyldeca-2,6-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6E)-3,7,9-trimethyldeca-2,6-dienal

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

>  <PUBCHEM_IUPAC_INCHIKEY>
INLBYQNSKXMVTI-SWZPTJTJSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

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

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

$$$$
