169068
  -OEChem-05102420522D

 28 27  0     0  0  0  0  0  0999 V2000
    2.5369   -0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
79.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octane-3,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
octane-3,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
octane-3,3-diol

> <PUBCHEM_IUPAC_NAME>
octane-3,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octane-3,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octane-3,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O2/c1-3-5-6-7-8(9,10)4-2/h9-10H,3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AZJXQVRPBZSNFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
146.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
146.23

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$