122553555
  -OEChem-04242409472D

 23 22  0     0  0  0  0  0  0999 V2000
    5.4641   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    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
    4.5981    0.4400    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
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    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
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  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
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  3  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122553555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAIAAAAAAABIGIgQgAgAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEJiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxonon-8-ynal

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-8-nonynal

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-oxonon-8-ynal

> <PUBCHEM_IUPAC_NAME>
4-oxonon-8-ynal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidenenon-8-ynal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ketonon-8-ynal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2/c1-2-3-4-6-9(11)7-5-8-10/h1,8H,3-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZXVLUJLEQJDHPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
152.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCCC(=O)CCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCCC(=O)CCC=O

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.083729621

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
