15559154
  -OEChem-03162015513D

 14 13  0     1  0  0  0  0  0999 V2000
    1.6653    1.3418   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -1.2028    0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    1.2256    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.5261    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    0.3086   -0.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4821   -1.0342   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.4318   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.5447   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.4517   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -1.0685   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -1.8716   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    2.1893   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.2251   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -2.0638    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  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  8  2  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 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03076

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2

> <INCHI_KEY>
QIWGRQHMGMSMQJ-UHFFFAOYSA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2517913165715755e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
9.99087819324234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-2-oxobutanal

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-1.099443286

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.415430724627667

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.488379244038432

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0139701656703295

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
24.7909

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroascorbic acid

> <JCHEM_VEBER_RULE>
0

$$$$