440667
  -OEChem-03162015393D

 18 18  0     1  0  0  0  0  0999 V2000
    0.1500   -1.0901    0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.1778   -1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.2865   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    2.3470    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.5794   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -2.1593   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.2687    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6264    0.4553    0.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7558    1.1422    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.4886    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    0.2344   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.1804    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    0.4177    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    1.4956    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.5365    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -0.3177    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.2984   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.6369   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  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
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08830

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$