Mrv1718008131818512D          

 11 11  0  0  0  0            999 V2000
    1.0718   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3573    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05018

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
LXBIFEVIBLOUGU-DPYQTVNSSA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.1717

> <EXACT_MASS>
163.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.86165893113866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.885743183

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.040882857401087

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906053630987142

> <JCHEM_PKA_STRONGEST_BASIC>
8.062727249499266

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
36.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
migalastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05018

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Migalastat

> <SYNONYMS>
1-Deoxygalactonojirimycin; 1-Deoxygalactostatin; Migalastat

> <PRODUCTS>
Galafold

> <INTERNATIONAL_BRANDS>
Amigal

> <SALTS>
Migalastat hydrochloride

$$$$