5362854
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362854

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAQAAAwAAIkAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-2,6-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(5E)-2,6-dimethyl-3-octa-1,5,7-trienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-2,6-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_NAME>
(5E)-2,6-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-2,6-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-2,6-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/b9-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
TYDDWHVJHGIJCW-RMKNXTFCSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(C/C=C(\C)/C=C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  1  3

$$$$
