Mrv1718008131818512D          

 12 11  0  0  0  0            999 V2000
    0.2209   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2081    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2081   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4936   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    0.2062    0.0000 Cl  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>
DBSALT000828

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
ZJIHMALTJRDNQI-OLALXQGDSA-N

> <FORMULA>
C6H14ClNO4

> <MOLECULAR_WEIGHT>
199.633

> <EXACT_MASS>
199.061135648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000828

> <NAME>
Migalastat hydrochloride

> <DRUG_DRUGBANK_ID>
DB05018

> <DRUG_NAME>
Migalastat

> <CAS_NUMBER>
75172-81-5

> <UNII>
CLY7M0XD20

$$$$