6434541
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    7.1962   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 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>
6434541

>  <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAAAAQAAQAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z,6Z)-nona-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3Z,6Z)-1-nona-3,6-dienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>,6<I>Z</I>)-nona-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_NAME>
(3Z,6Z)-nona-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z,6Z)-nona-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z,6Z)-nona-3,6-dien-1-ol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
PICGPEBVZGCYBV-CWWKMNTPSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
140.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCCO

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

>  <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

$$$$
