Mrv1652306031606262D          

 16 16  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  4  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042930

> <DATABASE_NAME>
chemdb

> <SMILES>
CNS(=O)(=O)C1=C(Cl)C=CC(=C1)C(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClN2O3S/c1-11-9(13)6-3-4-7(10)8(5-6)16(14,15)12-2/h3-5,12H,1-2H3,(H,11,13)

> <INCHI_KEY>
REQFWARMBJWJAQ-UHFFFAOYSA-N

> <FORMULA>
C9H11ClN2O3S

> <MOLECULAR_WEIGHT>
262.71

> <EXACT_MASS>
262.0178911

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.49541150630791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-methyl-3-(methylsulfamoyl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.3009178146666662

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.111721431375958

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.78780880818073

> <JCHEM_PKA_STRONGEST_BASIC>
4.015250700895333

> <JCHEM_POLAR_SURFACE_AREA>
78.76

> <JCHEM_REFRACTIVITY>
62.41420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diapamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
diapamide

> <CAS>
3688-85-5

$$$$