Mrv1909 12241914222D          

 16 16  0  0  0  0            999 V2000
   -0.3611    0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    0.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -1.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0756   -1.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3533   -1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0756   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3533   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7901    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
 10  3  1  6  0  0  0
 11  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
 13  8  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03657

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
IZZJOGWXTFEDLL-XUUWZHRGSA-N

> <FORMULA>
C8H15NO7

> <MOLECULAR_WEIGHT>
237.2072

> <EXACT_MASS>
237.084851839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.625165242900095e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99317176319807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.6012832756666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.752601083484409

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.224796805331358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980250266596621

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
48.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <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>
DB03657

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01010

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-deoxy-1-methoxycarbamido-beta-D-glucopyranose

> <SYNONYMS>
N-(Methoxycarbonyl)-β-D-glucopyranosylamine

$$$$