6536347
 OpenBabel05082101102D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 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 11  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
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6536347

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAAAAQAAQAAEQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3,7-dimethylocta-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3,7-dimethyl-1-octa-3,6-dienol

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

>  <PUBCHEM_IUPAC_NAME>
(3E)-3,7-dimethylocta-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3,7-dimethylocta-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3,7-dimethylocta-3,6-dien-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
DTHIOPUFUOMHAY-UXBLZVDNSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC=C(C)CCO)C

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
