Mrv0541 02231216242D          

 14 14  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02720

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=UKWLGCFJAVEFPE-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.75559962461874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
207.074287153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-3.685318294

> <ALOGPS_LOGS>
0.27

> <JCHEM_MASS>
207.1812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39787893280295

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.520904744297827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979323434325474

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
42.54559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide

$$$$