5352808
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.1962   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352808

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAAAAAAQAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z,6Z)-nona-3,6-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(3Z,6Z)-nona-3,6-dienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>,6<I>Z</I>)-nona-3,6-dienal

>  <PUBCHEM_IUPAC_NAME>
(3Z,6Z)-nona-3,6-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z,6Z)-nona-3,6-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z,6Z)-nona-3,6-dienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
FIDBXHOCOXRPRO-CWWKMNTPSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
138.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\CC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
