Mrv1909 02212016562D          

 11 11  0  0  0  0            999 V2000
    0.0000    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 11  1  1  0  0  0
  3  1  1  0  0  0  0
  3  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  8  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6 10  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03485

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1

> <INCHI_KEY>
SHZGCJCMOBCMKK-PHYPRBDBSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.252303369875948e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.180936111756239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72441919550951

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612173827247777

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03485

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-D-Fucopyranose

> <SYNONYMS>
6-deoxy-alpha-D-galactopyranose; 6-deoxy-α-D-galactopyranose; alpha-D-fucose; α-D-fucopyranose

$$$$