169818
 OpenBabel05082101102D

 28 27  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
169818

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
96.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEgAAAAAGAwGAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethylhept-6-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-6-hepten-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethylhept-6-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
2,6-dimethylhept-6-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethylhept-6-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethylhept-6-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GUIBQTSZYLPXBH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
142.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(=C)C)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(=C)C)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2  7  3

$$$$
