20745
 OpenBabel05082101102D

 25 24  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   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
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    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
    6.8671    0.2500    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
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.2131    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
    7.4231    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  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  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
20745

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylhept-5-en-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-5-hepten-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-methylhept-5-en-2-ol

>  <PUBCHEM_IUPAC_NAME>
6-methylhept-5-en-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylhept-5-en-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methylhept-5-en-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OHEFFKYYKJVVOX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
128.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3  1  3

$$$$
