6433750
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6433750

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIBAIAAQAAQAAEwAAIkAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-3,5-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3,5-dimethyl-3-octa-1,5,7-trienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-3,5-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_NAME>
(5E)-3,5-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-3,5-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-3,5-dimethylocta-1,5,7-trien-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-5-7-9(3)8-10(4,11)6-2/h5-7,11H,1-2,8H2,3-4H3/b9-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
BXBYGLDDEZXFSZ-VQHVLOKHSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2  1  3

$$$$
