69102
  -OEChem-04252421102D

 18 18  0     0  0  0  0  0  0999 V2000
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    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
    5.1350    0.5000    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
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69102

> <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>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAACgAACAAACAQAkAAABoAAAgCAAABAAAACAAAgIAAAiAAEiIgJJyKCEBKAcAElwBUJmAfAYAQAAQAACAAAQAACAAAQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H

> <PUBCHEM_IUPAC_INCHIKEY>
VWPUAXALDFFXJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
174.01643791

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
174.11

> <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>
174.01643791

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$