61453
 OpenBabel05082101102D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    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
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    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
    5.0656    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  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 20  1  0  0  0  0
  8  9  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
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61453

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
70

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAgAAAEAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1-dimethoxyheptane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1-dimethoxyheptane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1-dimethoxyheptane

>  <PUBCHEM_IUPAC_NAME>
1,1-dimethoxyheptane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-dimethoxyheptane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1-dimethoxyheptane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BBMCNYFBAIUERL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
160.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(OC)OC

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.14633

>  <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

$$$$
