445614
  -OEChem-11151914193D

 21 21  0     1  0  0  0  0  0999 V2000
   -1.6508    0.5573   -1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -0.5863    1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.7150    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.5166   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -1.1985   -0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    0.4971   -0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    0.6752   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7102   -0.6814    0.2242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    1.1644   -0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6642   -1.6880   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    0.0618   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.4050   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -1.0571   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.9417   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -2.5915    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.9921   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    0.2665   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.8616    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    1.0720    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.4570   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.2495   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  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 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JDBSITHMKSTORG-FLRLBIABSA-N/SDF?record_type=3d

> <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

$$$$