54099340
 OpenBabel05082101102D

 27 26  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
    4.5981    0.0600    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
    3.7320    0.5600    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
    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
    9.7942    0.0600    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
   10.6603    0.5600    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
    4.1996   -0.4149    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
    7.5947    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
    4.1306    1.0350    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
    5.4641    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.4149    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
   10.9703    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    1.0969    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
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  3  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  3  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54099340

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABAAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
deca-4,7-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
deca-4,7-dienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
deca-4,7-dienal

>  <PUBCHEM_IUPAC_NAME>
deca-4,7-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
deca-4,7-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
deca-4,7-dienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,10H,2,5,8-9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MZLGFRRNMCCNBB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCC=CCCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
5  6  1
7  9  1

$$$$
