Mrv1909 11151919192D          

 12 12  0  0  0  0            999 V2000
    1.7862    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  6  0  0  0
  9  3  1  6  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01921

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(O)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>
JDBSITHMKSTORG-FLRLBIABSA-N

> <FORMULA>
C5H10N2O4

> <MOLECULAR_WEIGHT>
162.1439

> <EXACT_MASS>
162.064056818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.374973931310198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.7235190620000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899573841540722

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.735237025859792

> <JCHEM_PKA_STRONGEST_BASIC>
3.0819421577806

> <JCHEM_POLAR_SURFACE_AREA>
105.31000000000002

> <JCHEM_REFRACTIVITY>
34.587799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01921

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xylose-derived lactam oxime

$$$$