448650
  -OEChem-11191917333D

 11 11  0     0  0  0  0  0  0999 V2000
    1.8428   -1.2088    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    1.9854   -0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    1.0613    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.9973   -0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    0.1705   -0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -1.4282    0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -0.2626    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.8176   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.1379   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.5132   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    1.1908    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02401

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=NON=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)

> <INCHI_KEY>
IBRWUZLLHSXPKL-UHFFFAOYSA-N

> <FORMULA>
C3H2N2O4

> <MOLECULAR_WEIGHT>
130.059

> <EXACT_MASS>
130.001456562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.247065710295153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.5464165369999999

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0119243260688386

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.346754603297497

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4730854433076765

> <JCHEM_POLAR_SURFACE_AREA>
96.45

> <JCHEM_REFRACTIVITY>
25.6072

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$