5352975
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    0.9769    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  8  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  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5352975

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEQAAIAAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-hex-3-enyl] hexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(E)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-hex-3-enyl] hexanoate

>  <PUBCHEM_IUPAC_NAME>
[(E)-hex-3-enyl] hexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-hex-3-enyl] hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(E)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
RGACQXBDYBCJCY-FNORWQNLSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OCCC=CCC

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

>  <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

$$$$
