Mrv1652306031605592D          

 17 18  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042577

> <DATABASE_NAME>
chemdb

> <SMILES>
NS(=O)(=O)C1=C(O)C=C2NCNS(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O5S2/c8-16(12,13)7-2-6-4(1-5(7)11)9-3-10-17(6,14)15/h1-2,9-11H,3H2,(H2,8,12,13)

> <INCHI_KEY>
QLCTWQHNZORGOV-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O5S2

> <MOLECULAR_WEIGHT>
279.29

> <EXACT_MASS>
278.99836275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93283696502376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.483227774333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.526666954601028

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172149998446892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.674642272265176

> <JCHEM_POLAR_SURFACE_AREA>
138.58999999999997

> <JCHEM_REFRACTIVITY>
60.285700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxy-hydrochlorothiazid

$$$$