Mrv1909 03162019392D          

 13 13  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3818    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2508   -1.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 12  1  1  0  0  0  0
  7  2  2  0  0  0  0
  6  3  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08830

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

> <INCHI_KEY>
SBJKKFFYIZUCET-JLAZNSOCSA-N

> <FORMULA>
C6H6O6

> <MOLECULAR_WEIGHT>
174.1082

> <EXACT_MASS>
174.016437924

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001103838982736268

> <JCHEM_AVERAGE_POLARIZABILITY>
14.017537359104114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-0.6728306333333334

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94750897192168

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797738802056458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980802852202162

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
33.5458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroascorbic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dehydroascorbic acid

> <SYNONYMS>
dehydro-L-ascorbic acid; DHAA; L-dehydroascorbate; L-dehydroascorbic acid; L-threo-2,3-hexodiulosonic acid, γ-lactone; L-threo-hexo-2,3-diulosono-1,4-lactone; Oxidized ascorbic acid; Oxidized vitamin C

$$$$