162406
  -OEChem-03162015543D

 16 15  0     1  0  0  0  0  0999 V2000
    1.6282   -1.4006    0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    1.2374   -0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -1.2044   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    0.4704   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.3292    0.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5651    0.9886    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   -0.3886    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.6263    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -0.4827    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    1.8375    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.9461    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    1.6367    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.4946    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -2.2299    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.3807   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -0.3974    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQPHVQVXLPRNCX-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OCC(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2

> <INCHI_KEY>
UQPHVQVXLPRNCX-UHFFFAOYSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.104

> <EXACT_MASS>
120.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.994327474491205e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
10.855140001275943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4-trihydroxybutan-2-one

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-2.006362008

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.899967218142384

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543971998900513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.007998424996587

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
25.636799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroascorbic acid

> <JCHEM_VEBER_RULE>
0

$$$$