5283344
  -OEChem-05302104262D

 27 26  0     1  0  0  0  0  0999 V2000
    5.4641   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCIAChSgAAAAAAgAAAICAAAAEgAFAIAAQAAUAAEgAAIEYOAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-hydroxynon-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-hydroxy-2-nonenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-hydroxynon-2-enal

> <PUBCHEM_IUPAC_NAME>
(E)-4-hydroxynon-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-oxidanylnon-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-hydroxynon-2-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+

> <PUBCHEM_IUPAC_INCHIKEY>
JVJFIQYAHPMBBX-FNORWQNLSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
156.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
156.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(/C=C/C=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  1  3

$$$$
