104512
 OpenBabel05082101102D

 32 31  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 O   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
    8.9282    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
    9.7942    0.0600    0.0000 C   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
   10.6603    0.5600    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
   11.5263    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
    2.8660    0.0600    0.0000 C   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
    8.4607   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    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
    6.7976    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -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
    6.7287   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    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
    5.0656    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.5969    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
    3.3335    1.0350    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  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  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  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  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
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104512

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
91.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAABAAIAAgQgAIAAAAAAAAAAABAAAAAAAIAAAQCAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-octoxyacetaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-octoxyacetaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-octoxyacetaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-octoxyacetaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-octoxyethanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-octoxyacetaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-9-12-10-8-11/h8H,2-7,9-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IJPYVMFNQLITDN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOCC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
