Mrv0541 02231216112D          

  9  9  0  0  0  0            999 V2000
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02401

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=IBRWUZLLHSXPKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.242254477044952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
130.001456562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2N2O4

> <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_MASS>
130.059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9539922928029156

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.404685593890624

> <JCHEM_PKA_STRONGEST_BASIC>
-5.707390690193092

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid

$$$$