564550
 OpenBabel05082101102D

 46 45  0  0  1  0  0  0  0  0999 V2000
    7.1962    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  2  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
564550

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIAiDSCAAAAAAgAAAICAEAAAgABBIAIQACAAAEgAAIIAOISAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,5-dimethyl-1-vinyl-hex-4-enyl) hexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid 3,7-dimethylocta-1,6-dien-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylocta-1,6-dien-3-yl hexanoate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-yl hexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-yl hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ALKCLFLTXBBMMP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
252.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC(C)(CCC=C(C)C)C=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)OC(C)(CCC=C(C)C)C=C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  6  3

$$$$
