Mrv0541 02231216442D          

  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 S   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>
DB03162

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=FVZITYNLUYJDOE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.32806962103267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
145.97861263

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2N2O3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
1.3400228956666664

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
146.125

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.053223972494081

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6849212448363944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.084184373117498

> <JCHEM_POLAR_SURFACE_AREA>
83.31

> <JCHEM_REFRACTIVITY>
30.0128

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03162

> <DRUG_GROUPS>
experimental

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

$$$$