68240
  -OEChem-05112416302D

 12 12  0     0  0  0  0  0  0999 V2000
    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
    2.0000    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
    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    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
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAACgAAAAAACAQAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIIAAAAAAAAAAAAAAEJCgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9

> <PUBCHEM_IUPAC_INCHIKEY>
PKRGYJHUXHCUCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
167.96948772

> <PUBCHEM_MOLECULAR_FORMULA>
C6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
168.06

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.96948772

> <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

$$$$