5437
  -OEChem-10051722363D

 10 10  0     0  0  0  0  0  0999 V2000
   -0.8775    1.4832    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -0.6902   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -0.7158   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -0.9162    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.2798   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.2021    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.2388    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    1.7290    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.7280   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -1.9310    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11898

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$