Mrv1718003241819142D          

 13 12  0  0  0  0            999 V2000
   -0.0192    0.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7000   -0.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7193   -0.1859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4291    0.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0192    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -0.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  6  0  0  0
  7 10  1  0  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09415

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

> <INCHI_KEY>
MBBZMMPHUWSWHV-BDVNFPICSA-N

> <FORMULA>
C7H17NO5

> <MOLECULAR_WEIGHT>
195.215

> <EXACT_MASS>
195.110672651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65666677495568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-3.4043202516666664

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.524639684996114

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.649771460982581

> <JCHEM_PKA_STRONGEST_BASIC>
9.113333213275927

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
44.835699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meglumine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09415

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Meglumine

> <SYNONYMS>
1-deoxy-1-methylaminosorbitol; Iosulamide; Meglumina; Méglumine; Meglumine; Megluminum; N-methyl-D-glucamine

> <SALTS>
Methylglucamine hydrochloride

$$$$