19309
  -OEChem-11232513172D

 17 17  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
    4.8479    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 C   0  0  3  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
    2.9511   -0.5861    0.0000 C   0  0  0  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
    5.5202   -0.8952    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
    4.6661   -1.1985    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
    1.8084   -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
    2.0557    1.1091    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 17  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 10  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgCIAIBQAAIACAAgIAAACAFAAEgAAAAAAAQCQAAFwAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
INAXVXBDKKUCGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
128.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
128.13

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.047344113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$
