Mrv1572004221603162D          

 23 25  0  0  0  0            999 V2000
    4.4656   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.0769    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -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
    0.7145   -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
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13532

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)

> <INCHI_KEY>
BKYKPTRYDKTTJY-UHFFFAOYSA-N

> <FORMULA>
C13H18ClN3O4S2

> <MOLECULAR_WEIGHT>
379.87

> <EXACT_MASS>
379.0427261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83199064687094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4477874240000002

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.784752572883281

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.066389873750545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5749580176465834

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
88.97009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopenthiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13532

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclopenthiazide

> <INTERNATIONAL_BRANDS>
Navidrex

$$$$