6425
 OpenBabel05082101102D

 22 21  0  0  0  0  0  0  0  0999 V2000
    5.1350    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 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>
6425

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAQAAAAAABAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethylbutane-2,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethylbutane-2,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethylbutane-2,3-diol

>  <PUBCHEM_IUPAC_NAME>
2,3-dimethylbutane-2,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethylbutane-2,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pinacol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IVDFJHOHABJVEH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
118.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
118.17

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(C)(C)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

$$$$
