5369371
 OpenBabel05082101102D

 35 34  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
    5.4641    1.1900    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    1.1900    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
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6650    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
    5.9316    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    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
    8.5991    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.8926    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
    8.6182   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  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 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  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>
5369371

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
115

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABACAACBCAAAAAAAgAAAICAAAAAgQAAAAAQAiAAAEgAAMAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7,7-diethoxyhept-3-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7,7-diethoxy-3-heptene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-7,7-diethoxyhept-3-ene

>  <PUBCHEM_IUPAC_NAME>
(Z)-7,7-diethoxyhept-3-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7,7-diethoxyhept-3-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7,7-diethoxyhept-3-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
BOALWZNGHWYCRG-FPLPWBNLSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
186.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCC(OCC)OCC

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

>  <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

$$$$
