529907
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    9.7942    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    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 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  3  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529907

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAAAIAAQAAAAAAgAAIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
non-3-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-nonenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
non-3-enal

>  <PUBCHEM_IUPAC_NAME>
non-3-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
non-3-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
non-3-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YXEAENVLZOODMT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
140.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.120115

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  8  1

$$$$
