89262
  -OEChem-04242403242D

 27 28  0     1  0  0  0  0  0999 V2000
    5.4804   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    2.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIisCvAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8<I>a</I>-methyl-3,4,7,8-tetrahydro-2<I>H</I>-naphthalene-1,6-dione

> <PUBCHEM_IUPAC_NAME>
8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DNHDRUMZDHWHKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
178.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCCC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(=O)C=C1CCCC2=O

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3  11  3

$$$$