5956805
 OpenBabel05082101102D

 39 38  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
   11.5263   -1.0600    0.0000 O   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
    4.5981   -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
    3.7320    0.4400    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
    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
    8.0622   -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
   10.6603    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
   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
    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
    3.7320    1.0600    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
    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
    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
    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
   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
   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 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5956805

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
320

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgABBYIIQACEAAEoAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
RYILZWKGLGVPOC-XYOKQWHBSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
238.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC(=O)CC(=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/COC(=O)CC(=O)C)/C)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.156895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
