119838
  -OEChem-04282423292D

 18 18  0     1  0  0  0  0  0999 V2000
    4.5981   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
194

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgCIAIBQAAIACAAgIAAACAFAAEgBEAQAAAACQAAF4AALAQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_NAME>
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-3,5-bis(oxidanyl)-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VOLMSPGWNYJHQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
144.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
144.12

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.04225873

> <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>
5  2  3

$$$$
