6450452
 OpenBabel05082101102D

 49 48  0  0  0  0  0  0  0  0999 V2000
    8.9282    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 O   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
   13.2583   -0.0600    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
   14.1244    0.4400    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
   14.9904   -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
    9.7942   -0.0600    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
    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
    7.1962    0.4400    0.0000 C   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
    6.3301   -1.0600    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
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.5349    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
   14.5229    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004    0.4769    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
    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
    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
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0600    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
    2.2460   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  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
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6450452

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
296

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgABBIAIQACEAAEgAAIIAOIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
heptanoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl] heptanoate

>  <PUBCHEM_IUPAC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
enanthic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+

>  <PUBCHEM_IUPAC_INCHIKEY>
NSMHPPLPBQPIQJ-DTQAZKPQSA-N

>  <PUBCHEM_XLOGP3_AA>
5.9

>  <PUBCHEM_EXACT_MASS>
266.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
266.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)OCC=C(C)CCC=C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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

$$$$
