7957
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
7957

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
66.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAEAgEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethylheptan-4-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-4-heptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethylheptan-4-ol

>  <PUBCHEM_IUPAC_NAME>
2,6-dimethylheptan-4-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethylheptan-4-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethylheptan-4-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
144.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
144.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(CC(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(CC(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
