6437572
 OpenBabel05082101102D

 35 34  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
    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
    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
    3.7320    0.1900    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
    8.9282    0.1900    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
    9.7942   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1650    0.0000 H   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
    3.7320    0.8100    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
    9.4651    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.3926    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
    9.4842   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  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  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 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
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437572

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
117

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABACAACBCAAAAAAAgAAAICAAAAAgQAAIAAQAgAAAEgAAIAAOAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-9,9-dimethoxynon-3-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9,9-dimethoxy-3-nonene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-9,9-dimethoxynon-3-ene

>  <PUBCHEM_IUPAC_NAME>
(Z)-9,9-dimethoxynon-3-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-9,9-dimethoxynon-3-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-9,9-dimethoxynon-3-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h5-6,11H,4,7-10H2,1-3H3/b6-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
UVCRVXVBFFMDFR-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
186.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCCCC(OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CCCCC(OC)OC

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.16198

>  <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>
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

$$$$
