6428570
 OpenBabel05082101102D

 23 22  0  0  1  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
    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  3  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
    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
    3.4030   -0.8100    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
    2.5369   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    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
    6.4685   -0.2849    0.0000 H   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
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.2269    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
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428570

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAAAAQAAQAAAwAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-octa-1,5-dien-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3-octa-1,5-dienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-octa-1,5-dien-3-ol

>  <PUBCHEM_IUPAC_NAME>
(5E)-octa-1,5-dien-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-octa-1,5-dien-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-octa-1,5-dien-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3/b6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
APFBWMGEGSELQP-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
126.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.104465

>  <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>
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>
3  1  3

$$$$
