Mrv1909 02282022412D          

 11 11  0  0  0  0            999 V2000
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7863   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04382

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
PMMURAAUARKVCB-ARQDHWQXSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.925585883685738e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
15.289424992165753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.031901155

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.168346097486781

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294304229799055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9809323333536977

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04382

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-alpha-D-galactopyranose

> <SYNONYMS>
2-Deoxy-alpha-D-lyxo-hexopyranose; 2-deoxy-beta-D-galactose; 2-Deoxy-α-D-lyxo-hexopyranose

$$$$