16912
 OpenBabel05082101102D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16912

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
67

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAQAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylhexan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-1-hexanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylhexan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2,2-dimethylhexan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylhexan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylhexan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O/c1-4-5-6-8(2,3)7-9/h9H,4-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GSSDZVRLQDXOPL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
130.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)(C)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C)(C)CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
