112491
 OpenBabel05082101102D

 32 31  0  0  1  0  0  0  0  0999 V2000
    2.8660   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 O   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
    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
    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  3  0  0  0  0  0  0  0  0  0
    3.2320    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    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
    2.0000   -0.0600    0.0000 C   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
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   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
    6.6592   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112491

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
130

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSggAICAAAABAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyFCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-2,6-dimethyl-heptanal

>  <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-2,6-dimethylheptanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-2,6-dimethylheptanal

>  <PUBCHEM_IUPAC_NAME>
6-methoxy-2,6-dimethylheptanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-2,6-dimethyl-heptanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methoxy-2,6-dimethyl-enanthaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-9(8-11)6-5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QMXBURPYNWBMJR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)OC)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)OC)C=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>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
7  10  3

$$$$
