Mrv1909 12241914072D          

 19 20  0  0  0  0            999 V2000
   -0.1357    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5787    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0077    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8502    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0077   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5646    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2932   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
 12  1  1  1  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  9  3  1  6  0  0  0
 11  4  1  1  0  0  0
 13  5  1  6  0  0  0
 15  6  1  6  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03717

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1CC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1

> <INCHI_KEY>
BHZMHPRIYUPDCT-BQWZOORQSA-N

> <FORMULA>
C10H17NO7

> <MOLECULAR_WEIGHT>
263.2445

> <EXACT_MASS>
263.100501903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8746990462201998e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.364246586651177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-3-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one

> <JCHEM_LOGP>
-3.294304870666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.487078068066328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908308961914562

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806431831668

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
56.11980000000001

> <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>
DB03717

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxy-4-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one

$$$$