3017534
 OpenBabel05082101102D

 32 31  0  0  1  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
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    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
    9.7942    0.4050    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
    4.5981    0.4050    0.0000 C   0  0  3  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
   10.6603    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
    2.8660    0.4050    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
    7.6636   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2150    0.0000 H   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
    5.4641    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    1.4419    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
    2.8660   -0.2150    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
    2.0000    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  3  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 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 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017534

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAIAAQAAUAAAwAAIEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
undeca-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-undeca-1,5-dienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
undeca-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_NAME>
undeca-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
undeca-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
undeca-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,8,10-12H,2-3,5-7,9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XPHXCGYGEZUXRT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
168.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.28

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  1  3
6  8  1

$$$$
