5363374
 OpenBabel05082101102D

 24 23  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
    2.8660   -0.3100    0.0000 O   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
    7.1962   -0.8100    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   -1.8100    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
    4.5981    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
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.8100    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
    4.1996    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2151    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
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363374

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
116

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgABAAAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-hex-2-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(Z)-hex-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-hex-2-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-hex-2-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-hex-2-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(Z)-hex-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
HRHOWZHRCRZVCU-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
142.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CCOC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C\COC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
