Mrv1533004261507222D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    1.2352    0.6294    0.0000 S   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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11898

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CSC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)

> <INCHI_KEY>
ZOBPZXTWZATXDG-UHFFFAOYSA-N

> <FORMULA>
C3H3NO2S

> <MOLECULAR_WEIGHT>
117.12

> <EXACT_MASS>
116.988449515

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
9.664453149430273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.2777642496666666

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.395119010980764

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.35953034647471

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
25.5396

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-thiazolidinedione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11898

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
2,4-thiazolidinedione

> <SYNONYMS>
Thiazolidinedione

$$$$