491
  Mrv0541 02231214432D          

 14 14  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
  4 12  1  0  0  0  0
  5 14  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
M  END
> <DATABASE_ID>
DB00491

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
IBAQFPQHRJAVAV-ULAWRXDQSA-N

> <FORMULA>
C8H17NO5

> <MOLECULAR_WEIGHT>
207.2243

> <EXACT_MASS>
207.110672659

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7984175962843851

> <JCHEM_AVERAGE_POLARIZABILITY>
20.78313638530343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.1927972576666668

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.021652065352493

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.901322324362273

> <JCHEM_PKA_STRONGEST_BASIC>
7.597759811038377

> <JCHEM_POLAR_SURFACE_AREA>
104.39

> <JCHEM_REFRACTIVITY>
48.16140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00491

> <SECONDARY_ACCESSION_NUMBERS>
APRD01117

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Miglitol

> <SYNONYMS>
Miglitol; Miglitolum

> <PRODUCTS>
Glyset; Miglitol

> <INTERNATIONAL_BRANDS>
Diaban; Diamig; Diaset; Diastabol; Elitox; Euglitol; Glycet; Laiping; Migbose; Miglit; Mignar; Migtor; Misobit; Plumarol; Seibule

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