999
  Mrv0541 02231215102D          

 17 18  0  0  0  0            999 V2000
    2.8075    1.0170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -0.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    1.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00999

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydrochlorothiazide

> <SYNONYMS>
Dihydrochlorothiazid; Dihydrochlorothiazide; Dihydrochlorothiazidum; Dihydrochlorurit; Dihydrochlorurite; Dihydroxychlorothiazidum; HCTZ; HCZ; Hydrochlorothiazid; Hydrochlorthiazide

> <BRANDS>
Apresazide; Aquarills; Aquarius; Bremil; Caplaril; Chlorosulthiadil; Chlorzide; Cidrex; Dichlorosal; Dichlorotride; Dichlotiazid; Dichlotride; Diclotride; Dicyclotride; Direma; Disalunil; Diu-Melusin; Drenol; Esidrex; Fluvin; Hidril; Hidrochlortiazid; Hidroronol; Hidrotiazida; Hydril; Hydro-Aquil; Hydrodiuretic; HydroDIURIL; Hydropres; Hydrosaluric; Hydrothide; Hydrozide; Hypothiazid; Hypothiazide; Idrotiazide; Ivaugan; Jen-Diril; Maschitt; Megadiuril; Microzide; Nefrix; Neo-Codema; Neoflumen; Newtolide; Panurin; Ro-Hydrazide; Servithiazid; Thiaretic; Thiuretic; Thlaretic; Timolide; Urodiazin; Vetidrex

> <CHEMICAL_FORMULA>
C7H8ClN3O4S2

> <MOLECULAR_WEIGHT>
297.739

> <EXACT_MASS>
296.964474846

> <IUPAC_NAME>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

> <INCHI_KEY>
InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
9.83

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.58

> <ALOGPS_LOGS>
-2.1

> <JCHEM_POLARIZABILITY>
25.35

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
63.11

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$