85730
 OpenBabel05082101102D

 16 16  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    0.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85730

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABACIAKBSAAIACAAgIAAACAFAAEgAAAAAAQQCAAAAwAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethylfuran-3-one

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

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethylfuran-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethylfuran-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ASOSVCXGWPDUGN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
112.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.13

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.052429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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  6  3

$$$$
