18
  -OEChem-03162015473D

 21 20  0     1  0  0  0  0  0999 V2000
    1.8377    0.9994    1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    1.0183   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.1413   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    2.2088   -0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    0.8565    1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -1.1972    0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.4028   -1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.1702    0.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9032    0.2302   -0.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8436   -0.9611    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    1.0445   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    0.3734    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.8585   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -0.7717    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -0.6464   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -1.2391    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -0.3699    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.7091    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.7570   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -2.6621    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -1.9959    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$