100197
 OpenBabel05082101102D

 29 28  0  0  1  0  0  0  0  0999 V2000
    4.5981    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.0280    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  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
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  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
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100197

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAFAAAAQAAUAAAwAAIEAIAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,6-trimethylhepta-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3,3,6-trimethyl-4-hepta-1,5-dienol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,3,6-trimethylhepta-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_NAME>
3,3,6-trimethylhepta-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,6-trimethylhepta-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,6-trimethylhepta-1,5-dien-4-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WPPVSYVQAKQNJK-UHFFFAOYSA-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(=CC(C(C)(C)C=C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC(C(C)(C)C=C)O)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>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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

$$$$
