Mrv0541 02231216552D          

  8  8  0  0  0  0            999 V2000
    0.2047    2.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    2.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.2197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    0.8178    0.0000 N   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
M  END
> <DATABASE_ID>
DB03422

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)

> <INCHI_KEY>
HMVYYTRDXNKRBQ-UHFFFAOYSA-N

> <FORMULA>
C4H3NO2S

> <MOLECULAR_WEIGHT>
129.137

> <EXACT_MASS>
128.988449035

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998486086223151

> <JCHEM_AVERAGE_POLARIZABILITY>
11.076408514157203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6754718299999999

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1847303655298145

> <JCHEM_PKA_STRONGEST_BASIC>
0.05934786587400932

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
28.150599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03422

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Thiazole-4-Carboxylic Acid

$$$$