6437114
 OpenBabel05082101102D

 39 38  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
    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
    6.3301    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
    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
    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
   11.5263    0.6900    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
    6.3301    0.0700    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
    9.7942    0.0700    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
   11.0588    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.6650    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
   11.2163    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  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 12  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 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6437114

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
167

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABACAACBCAAAAAAAgAAAICAAAAAgQBAAAIQAiEAAAgAAMIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6E)-1,1-diethoxynona-2,6-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,6E)-1,1-diethoxynona-2,6-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,6<I>E</I>)-1,1-diethoxynona-2,6-diene

>  <PUBCHEM_IUPAC_NAME>
(2E,6E)-1,1-diethoxynona-2,6-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6E)-1,1-diethoxynona-2,6-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6E)-1,1-diethoxynona-2,6-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7+,12-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
GCIRJCKOUVCUBZ-NJHWEWLZSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
212.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCC=CC(OCC)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CC/C=C/C(OCC)OCC

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
