454
  -OEChem-09071709552D

 25 24  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
59.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octanal

> <PUBCHEM_IUPAC_CAS_NAME>
octanal

> <PUBCHEM_IUPAC_NAME>
octanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NUJGJRNETVAIRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
128.12

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
128.215

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$