108625
 OpenBabel05082101102D

 43 42  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108625

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
109

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAEAAAEAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-diethoxynonane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1-diethoxynonane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-diethoxynonane

>  <PUBCHEM_IUPAC_NAME>
1,1-diethoxynonane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-diethoxynonane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-diethoxynonane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H28O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h13H,4-12H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RJMSGTVQHHFVLK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
216.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(OCC)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(OCC)OCC

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
