4564493
  -OEChem-04292400322D

 14 14  0     0  0  0  0  0  0999 V2000
    3.7601   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.4571    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  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  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
M  END
> <PUBCHEM_COMPOUND_CID>
4564493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICAAAABgCIAIBQAAIACAAgIAAACABAAEgAAAAAAAQCQAABQAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-5-methyl-furan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-5-methyl-3-furanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-5-methylfuran-3-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-5-methylfuran-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-4-oxidanyl-furan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-5-methyl-furan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DLVYTANECMRFGX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
114.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
114.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)CO1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)CO1)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.031694049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
