23452781
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23452781

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAAAIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,4,6-tetramethylcyclohexa-2,5-dien-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,4,6-tetramethyl-1-cyclohexa-2,5-dienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,4,6-tetramethylcyclohexa-2,5-dien-1-one

>  <PUBCHEM_IUPAC_NAME>
2,4,4,6-tetramethylcyclohexa-2,5-dien-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,4,6-tetramethylcyclohexa-2,5-dien-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,4,6-tetramethylcyclohexa-2,5-dien-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-7-5-10(3,4)6-8(2)9(7)11/h5-6H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SSAMRAUQJVYQQD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(C=C(C1=O)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(C=C(C1=O)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
