147023
 OpenBabel05082101102D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
147023

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
43.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACwgAMCCAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexane-1,1-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
hexane-1,1-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexane-1,1-diol

>  <PUBCHEM_IUPAC_NAME>
hexane-1,1-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexane-1,1-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexane-1,1-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O2/c1-2-3-4-5-6(7)8/h6-8H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ACCCMOQWYVYDOT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
118.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(O)O

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
118.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
