5363120
 OpenBabel05082101102D

 31 30  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363120

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgABAAAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E,6Z)-nona-2,6-dienyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2E,6Z)-nona-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>E</I>,6<I>Z</I>)-nona-2,6-dienyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(2E,6Z)-nona-2,6-dienyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E,6Z)-nona-2,6-dienyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2E,6Z)-nona-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,8-9H,3,6-7,10H2,1-2H3/b5-4-,9-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
UHONGPVFPQQOSO-FTGFODROSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCC=CCOC(=O)C

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
