6433714
  -OEChem-05112421302D

 27 26  0     1  0  0  0  0  0999 V2000
    4.5981   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -0.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    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>
6433714

> <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>
(Z)-4-hydroxynon-2-enal

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-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-ALCCZGGFSA-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  18  3

$$$$