ZEC
  Mrv0541 02241214182D          

 14 15  0  0  0  0            999 V2000
    2.8148   -0.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.3669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    0.3006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.7131    0.0000 C   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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08765

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=NC2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)

> <INCHI_KEY>
NOOBQTYVTDBXTL-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O3S2

> <MOLECULAR_WEIGHT>
230.264

> <EXACT_MASS>
229.981983448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24457421184282346

> <JCHEM_AVERAGE_POLARIZABILITY>
20.906794106362597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-1,3-benzothiazole-2-sulfonamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1001872183333332

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.22043211924666

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.504263702503899

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9120983906648104

> <JCHEM_POLAR_SURFACE_AREA>
93.28

> <JCHEM_REFRACTIVITY>
50.74080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE

$$$$