999
  Mrv1652305271900152D          

 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
> <DATABASE_ID>
CHEM003738

> <DATABASE_NAME>
chemdb

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

> <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>
JZUFKLXOESDKRF-UHFFFAOYSA-N

> <FORMULA>
C7H8ClN3O4S2

> <MOLECULAR_WEIGHT>
297.739

> <EXACT_MASS>
296.964474846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
25.35129409764527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.5756177763333332

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.826927880529535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.087113445194948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.684926632999791

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
63.10960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4781

> <NAME>
Hydrochlorothiazide

> <CAS>
58-93-5

> <SYNONYMS>
3,4-Dihydrochlorothiazide; 6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide; Acuretic; Aldactazide; Aldoril; Apo-hydro; Apresazide; Aquarills; Aquarius; Bremil; Caplaril; Capozide; Chlorosulthiadil; Chlorothiazide; Chlorsulfonamidodihydrobenzothiadiazine dioxide; Chlorzide; Cidrex; Dichlorosal; Dichlotiazid; Dichlotride; Diclotride; Dihydrochlorothiazid; Dihydrochlorothiazide; Dihydrochlorothiazidum; Dihydrochlorurit; Dihydrochlorurite; Dihydroxychlorothiazidum; Direma; Disalunil; Diuril; Drenol; Dyazide; Esidrex; Esidrix; Esimil; Fluvin; HCTZ; HCZ; Hidril; Hidrochlortiazid; Hidroronol; Hidrotiazida; Hydril; Hydro-Aquil; Hydro-D; Hydro-Diuril; Hydrochloro Thiazide; Hydrochlorothiazid; Hydrochlorothiazide Intensol; Hydrochlorthiazide; Hydrodiuretic; Hydrodiuril; Hydropres; Hydrosaluric; Hydrothide; Hydrozide; Hypothiazid; Hypothiazide; Hyzaar; Idrotiazide; Inderide; Ivaugan; Jen-Diril; Lopressor HCT; Lotensin HCT; Maschitt; Maxzide; Megadiuril; Microzide; Moduretic; Nefrix; Neo-codema; Neoflumen; Newtolide; Oretic; Panurin; Prinzide; Ro-hydrazide; Ser-Ap-Es; Servithiazid; Thiaretic; Thiuretic; Thlaretic; Timolide; Unipres; Urodiazin; Vaseretic; Vetidrex; Ziac; Zide

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Food Toxin; Antihypertensive Agent; Diuretic; Metabolite; Synthetic Compound; Sodium Chloride Symporter Inhibitor

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