Mrv1718003061815432D          

 14 14  0  0  0  0            999 V2000
   -0.9151    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -0.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  3  9  1  0  0  0  0
  2  8  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01985

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1C(O)OC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO6/c1-2(9)8-3-4(10)5(11)7(13)14-6(3)12/h3-7,10-13H,1H3,(H,8,9)

> <INCHI_KEY>
ASWSQTDDUKLWMA-UHFFFAOYSA-N

> <FORMULA>
C7H13NO6

> <MOLECULAR_WEIGHT>
207.182

> <EXACT_MASS>
207.074287143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.96640398056968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,4,5,6-tetrahydroxyoxan-3-yl)acetamide

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-2.9544634113333332

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.801976490379456

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.085998350864308

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5723781455898829

> <JCHEM_POLAR_SURFACE_AREA>
119.25

> <JCHEM_REFRACTIVITY>
42.092099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4,5,6-tetrahydroxyoxan-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01985

> <NAME>
N-acetyl-D-galactosamine

> <UNII>
833755V695

$$$$