304271
  -OEChem-10051720153D

 11 11  0     0  0  0  0  0  0999 V2000
    2.4070    0.7434    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -1.1570   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    1.1109   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -1.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.0638    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    1.1953   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.9053   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.0906    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.2344   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -1.7028   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -1.1130   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$