162053
 OpenBabel05082101102D

 37 36  0  0  1  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162053

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
132

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADVSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-3,7-dimethyl-octan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-3,7-dimethyl-2-octanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-3,7-dimethyloctan-2-ol

>  <PUBCHEM_IUPAC_NAME>
7-methoxy-3,7-dimethyloctan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-3,7-dimethyl-octan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-3,7-dimethyl-octan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H24O2/c1-9(10(2)12)7-6-8-11(3,4)13-5/h9-10,12H,6-8H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZJVRYPHKSDHLTC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
188.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)OC)C(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)OC)C(C)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
8  2  3
3  9  3

$$$$
