Mrv1909 03162019472D          

 13 12  0  0  1  0            999 V2000
    1.9747    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  1 13  1  0  0  0  0
  3 11  1  0  0  0  0
  5  8  2  0  0  0  0
  2 12  1  0  0  0  0
  4 10  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03075

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)

> <INCHI_KEY>
GJQWCDSAOUMKSE-UHFFFAOYSA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.123

> <EXACT_MASS>
192.027002598

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999828459266779

> <JCHEM_AVERAGE_POLARIZABILITY>
15.42583348865281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2,3-dioxohexanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.5706350913333333

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.1771718086098

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3785646401482454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800693774085065

> <JCHEM_POLAR_SURFACE_AREA>
132.12999999999997

> <JCHEM_REFRACTIVITY>
37.038

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroascorbic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03075

> <NAME>
2,3-dikeogulonic acid

$$$$