3840
  -OEChem-12081515562D

 16 16  0     0  0  0  0  0  0999 V2000
    4.2690    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAIAAAAABgCIAKBSAAIACAAgIAAACABAAEgBFAAAAQAAUAAAQAALEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(hydroxymethyl)pyran-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-(hydroxymethyl)-4-pyranone

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(hydroxymethyl)pyran-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-5-oxidanyl-pyran-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-methylol-pyran-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

> <PUBCHEM_IUPAC_INCHIKEY>
BEJNERDRQOWKJM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
142.026609

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
142.10944

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(OC=C(C1=O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(OC=C(C1=O)O)CO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.026609

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  5  8
5  6  8
6  8  8
8  9  8
9  10  8

$$$$
