61325
 OpenBabel05082101102D

 20 20  0  0  1  0  0  0  0  0999 V2000
    4.0823   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -1.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61325

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABACIAIBQAAIACAAgIAAACAFAAEgAAAAAAAQCAAAFwAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxy-2,5-dimethyl-furan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-2,5-dimethyl-3-furanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxy-2,5-dimethylfuran-3-one

>  <PUBCHEM_IUPAC_NAME>
4-methoxy-2,5-dimethylfuran-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-2,5-dimethyl-furan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-2,5-dimethyl-furan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SIMKGHMLPVDSJE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
142.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)C(=C(O1)C)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)C(=C(O1)C)OC

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
4  8  3

$$$$
