OLU
  Mrv0541 02241214012D          

 16 18  0  0  0  0            999 V2000
   -3.0500    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    0.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.5725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.7624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08326

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C=C1)N=C(S2)C1=NC(=O)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2

> <INCHI_KEY>
JJVOROULKOMTKG-UHFFFAOYSA-N

> <FORMULA>
C10H6N2O2S2

> <MOLECULAR_WEIGHT>
250.297

> <EXACT_MASS>
249.987068826

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8663094493983542

> <JCHEM_AVERAGE_POLARIZABILITY>
24.275175556946838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.684719428

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.216368984345062

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.210588782206423

> <JCHEM_PKA_STRONGEST_BASIC>
1.000336003427424

> <JCHEM_POLAR_SURFACE_AREA>
62.55

> <JCHEM_REFRACTIVITY>
61.9193

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE

$$$$