3018500
 OpenBabel05082101102D

 36 35  0  0  1  0  0  0  0  0999 V2000
    5.8301    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018500

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethylnonan-4-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-4-nonanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethylnonan-4-ol

>  <PUBCHEM_IUPAC_NAME>
2,4-dimethylnonan-4-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethylnonan-4-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethylnonan-4-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZCYIZHWZWCLYQE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
172.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.31

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)(CC(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2  1  3

$$$$
