Mrv1909 11261921452D          

 16 16  0  0  0  0            999 V2000
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7863    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
 12  7  1  1  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02320

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
IBONACLSSOLHFU-JAJWTYFOSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.00430387650453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495691626929943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.474310183279963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.074857083673675

> <JCHEM_POLAR_SURFACE_AREA>
119.25

> <JCHEM_REFRACTIVITY>
47.0247

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02320

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-beta-D-glucopyranosylacetamide

> <SYNONYMS>
1-N-acetyl-beta-D-glucosamine

$$$$