5352435
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  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 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  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>
5352435

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
196

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgQBAIAIQAgEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-1,1-dimethoxy-3,7-dimethyl-octa-2,6-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene

>  <PUBCHEM_IUPAC_NAME>
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-1,1-dimethoxy-3,7-dimethyl-octa-2,6-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-1,1-dimethoxy-3,7-dimethyl-octa-2,6-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZSKAJFSSXURRGL-PKNBQFBNSA-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(=CC(OC)OC)C)C

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

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <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>
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

$$$$
