Mrv1718008311812182D          

 16 15  0  0  0  0            999 V2000
   -3.5613   -0.0962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7254   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7254    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0109    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7034    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000621

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO4.ClH/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12;/h7-10,12-15H,2-6H2,1H3;1H/t7-,8+,9-,10-;/m1./s1

> <INCHI_KEY>
QPAFAUYWVZMWPR-ZSOUGHPYSA-N

> <FORMULA>
C10H22ClNO4

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1237359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
23.948790194729042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.178796231

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032374880430773

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902158855063018

> <JCHEM_PKA_STRONGEST_BASIC>
8.49299815256285

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
55.7427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miglustat hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000621

> <NAME>
Miglustat hydrochloride

> <DRUG_DRUGBANK_ID>
DB00419

> <DRUG_NAME>
Miglustat

> <CAS_NUMBER>
210110-90-0

$$$$