6436546
 OpenBabel05082101102D

 35 34  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  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>
6436546

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-1-ethoxy-3,7-dimethyl-octa-2,6-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-1-ethoxy-3,7-dimethylocta-2,6-diene

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

>  <PUBCHEM_IUPAC_NAME>
(2Z)-1-ethoxy-3,7-dimethylocta-2,6-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-1-ethoxy-3,7-dimethyl-octa-2,6-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-1-ethoxy-3,7-dimethyl-octa-2,6-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

>  <PUBCHEM_IUPAC_INCHIKEY>
LOUIMJFJROISMD-XFXZXTDPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCC=C(C)CCC=C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC/C=C(/C)\CCC=C(C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167065

>  <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

$$$$
