Mrv1909 12161921002D          

  9  9  0  0  0  0            999 V2000
   -0.0078   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -1.3215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  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>
FVZITYNLUYJDOE-UHFFFAOYSA-N

> <FORMULA>
C3H2N2O3S

> <MOLECULAR_WEIGHT>
146.125

> <EXACT_MASS>
145.97861263

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999289031446388

> <JCHEM_AVERAGE_POLARIZABILITY>
11.430753678227617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.414825052883535

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3233379337135054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0841793108943847

> <JCHEM_POLAR_SURFACE_AREA>
83.31

> <JCHEM_REFRACTIVITY>
30.012799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphonic acid ester group

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03162

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01550

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-oxo-4,5-dihydro-1,2,5-thiadiazole-3-carboxylic acid

$$$$