22128
  -OEChem-12261921193D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.3942   -0.0047    1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.7133    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.7868   -1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -0.5762   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    0.0391   -0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.6717    0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    0.3193   -0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.6608    0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2176    1.0487   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.6586   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.6031    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    1.1430   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    2.0347    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    1.4613    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    2.5813    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.9423    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -2.5639    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CN(O)N=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1

> <INCHI_KEY>
MLFKVJCWGUZWNV-REOHCLBHSA-N

> <FORMULA>
C3H7N3O4

> <MOLECULAR_WEIGHT>
149.1054

> <EXACT_MASS>
149.043655727

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020890907315372687

> <JCHEM_AVERAGE_POLARIZABILITY>
11.942500160271074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[hydroxy(nitroso)amino]propanoic acid

> <JCHEM_LOGP>
-3.5575804457981604

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.612299941272408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4996141080314898

> <JCHEM_PKA_STRONGEST_BASIC>
8.670814493317655

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
30.698099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2S,5S)-5-(4-fluorophenoxymethyl)oxolan-2-yl]but-3-yn-1-yl}-1-hydroxyurea

> <JCHEM_VEBER_RULE>
0

$$$$