5352830
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  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 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5352830

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgAAAIAAQACAAAEgAAIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-dec-4-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(Z)-dec-4-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-dec-4-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-dec-4-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-dec-4-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(Z)-dec-4-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
OVBJYGLPPVUWAV-FPLPWBNLSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCCCOC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CCCOC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
