Mrv1909 12241913572D          

 15 15  0  0  0  0            999 V2000
    0.3627    0.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3545   -0.4274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3464   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7811   -0.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3544    1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -0.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    0.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  3 12  1  6  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03740

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
OVRNDRQMDRJTHS-PVFLNQBWSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.706797344266723e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
20.419175901114627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.220574411666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816700895

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5720778168170406

> <JCHEM_POLAR_SURFACE_AREA>
119.25

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03740

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetyl-alpha-D-glucosamine

> <SYNONYMS>
2-(acetylamino)-2-deoxy-A-D-glucopyranose; 2-(acetylamino)-2-deoxy-α-D-glucopyranose; N-acetyl-α-D-glucosamine; α-D-GlcNAc; α-GlcNAc

$$$$