892
  -OEChem-05102421212D

 24 24  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclohexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_NAME>
cyclohexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane-1,2,3,4,5,6-hexol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H

> <PUBCHEM_IUPAC_INCHIKEY>
CDAISMWEOUEBRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
180.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
180.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(C(C(C1O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(C(C(C(C(C1O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$