71336211
 OpenBabel05082101102D

 46 45  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.5600    0.0000 O   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
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    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
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    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
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5600    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   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  3  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  3  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  3  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 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>
71336211

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
248

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptadeca-8,11,14-trienal

>  <PUBCHEM_IUPAC_CAS_NAME>
heptadeca-8,11,14-trienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptadeca-8,11,14-trienal

>  <PUBCHEM_IUPAC_NAME>
heptadeca-8,11,14-trienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptadeca-8,11,14-trienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadeca-8,11,14-trienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NIPNNUONNZABRE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
248.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCC=CCC=CCCCCCCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  13  1
15  17  1
8  9  1

$$$$
