5362833
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  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
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  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
  7  9  2  0  0  0  0
  7 19  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 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362833

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAAAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6Z)-nona-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,6Z)-1-nona-2,6-dienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,6<I>Z</I>)-nona-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_NAME>
(2E,6Z)-nona-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6Z)-nona-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6Z)-nona-2,6-dien-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
AMXYRHBJZOVHOL-ODYTWBPASA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
140.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCC=CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CC/C=C/CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.120115

>  <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>
2

>  <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

$$$$
