Mrv1652310201623402D          

  9  9  0  0  1  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  2  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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12224

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H]1CSC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
BMLMGCPTLHPWPY-REOHCLBHSA-N

> <FORMULA>
C4H5NO3S

> <MOLECULAR_WEIGHT>
147.15

> <EXACT_MASS>
146.999014199

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.451974602399229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.17396239100000008

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.574215773399377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192525714763458

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
31.346

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12224

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oxothiazolidinecarboxylic acid

> <SYNONYMS>
(-)-2-OXO-4-THIAZOLIDINECARBOXYLIC ACID; (R)-2-OXOTHIAZOLIDINE-4-CARBOXYLIC ACID; 2-OXO-4-THIAZOLIDINECARBOXYLIC ACID, L-; 2-OXO-L-THIAZOLIDINE-4-CARBOXYLIC ACID; 4-THIAZOLIDINECARBOXYLIC ACID, 2-OXO-, (R)-; L-2-OXO-4-THIAZOLIDINECARBOXYLIC ACI; L-2-oxothiazolidine-4-carboxylic acid; Procysteine

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