3853254
 OpenBabel05082101102D

 24 25  0  0  1  0  0  0  0  0999 V2000
    5.5986   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3853254

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
280

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAAAAAADlSggAICAAAABAAIAIAQAAIAAAAAAAAAAAFAAAAAABYAAAQCAAAEIAAAAAGJzHDPAAAAAAAAAABAAAYAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

>  <PUBCHEM_IUPAC_NAME>
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VOFRQXZPJRQJIW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
168.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(=O)C2C(C1=O)(O2)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(=O)C2C(C1=O)(O2)C)C

>  <PUBCHEM_CACTVS_TPSA>
46.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
4  10  3
5  9  3

$$$$
