62374
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62374

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMJiAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,6-trimethylcyclohex-2-ene-1,4-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6,6-trimethylcyclohex-2-ene-1,4-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,6-trimethylcyclohex-2-ene-1,4-dione

>  <PUBCHEM_IUPAC_NAME>
2,6,6-trimethylcyclohex-2-ene-1,4-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,6-trimethylcyclohex-2-ene-1,4-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,6-trimethylcyclohex-2-ene-1,4-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AYJXHIDNNLJQDT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
152.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.08373

>  <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

$$$$
