Mrv0541 02231215492D          

 11 11  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01921

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1/NC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1

> <INCHI_KEY>
InChIKey=JDBSITHMKSTORG-FLRLBIABSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.374973881318926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
162.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,3S,4S,5R)-2-(hydroxyimino)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-2.7235190620000003

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
162.1439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899573888876294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.73523676814617

> <JCHEM_PKA_STRONGEST_BASIC>
1.4819427524074036

> <JCHEM_POLAR_SURFACE_AREA>
105.31000000000002

> <JCHEM_REFRACTIVITY>
34.587799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,3S,4S,5R)-2-(hydroxyimino)piperidine-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xylose-Derived Lactam Oxime

$$$$