103826
 OpenBabel05082101102D

 36 35  0  0  1  0  0  0  0  0999 V2000
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6962    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  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 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  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>
103826

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
195

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIACDSCAAAAAAgAAAIAAAAAAgAAAIAAQACAAAEgAAAAAGAwFAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,5-trimethylhept-6-enyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2,6-dimethyloct-7-en-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethyloct-7-en-2-yl acetate

>  <PUBCHEM_IUPAC_NAME>
2,6-dimethyloct-7-en-2-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethyloct-7-en-2-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 1,1,5-trimethylhept-6-enyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,10H,1,7-9H2,2-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BEARMGATPGLSKG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)OC(=O)C)C=C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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>
7  10  3

$$$$
