5365794
 OpenBabel05082101102D

 42 41  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    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
    8.0622    0.6900    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
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    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
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  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 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365794

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgQBAIAIQAiEAAAgAAMIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
NTXGFKWLJFHGGJ-ACCUITESSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
226.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(C=C(C)CCC=C(C)C)OCC

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

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

$$$$
