Mrv1718008311815002D          

 22 24  0  0  0  0            999 V2000
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    0.5200   -1.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -2.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.8848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    2.7099    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    2.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4  6  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00310

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

> <INCHI_KEY>
JIVPVXMEBJLZRO-UHFFFAOYSA-N

> <FORMULA>
C14H11ClN2O4S

> <MOLECULAR_WEIGHT>
338.766

> <EXACT_MASS>
338.012805247

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
31.2935952440563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6034210690000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.37161790987332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.761804717435925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5879178440175767

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
81.30050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorthalidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00310

> <SECONDARY_ACCESSION_NUMBERS>
APRD00127

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorthalidone

> <SYNONYMS>
1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline; 1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline; 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide; 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide; 3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine; 3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine; Chlorphthalidolone; Chlortalidone; Chlortalidonum; Chlorthalidone; Clortalidona; Phthalamodine; Phthalamudine

> <PRODUCTS>
Aa-atenidone; Apo Chlorthalidone Tab 100mg; Apo-chlorthalidone; Atenolol and Chlorthalidone; Chlorthalidone; Chlorthalidone 100mg Tablets; Chlorthalidone 50mg Tablets; Chlorthalidone Chlorthalidone; Chlorthalidone Tab 100mg; Chlorthalidone Tab 50mg; Clorpres; Combipres 0.1/15 Tab; Edarbyclor; Hygroton 50mg; Jamp Chlorthalidone; Novo-thalidone Tab 100mg; Novo-thalidone Tab 50mg; Ntp-atenolol/chlorthalidone; Tenoretic; Tenoretic 100/25mg Tab; Tenoretic 50/25mg Tab; Teva-atenolol/chlorthalidone; Thalitone; Uridon Tab 100mg; Uridon Tab 50mg

> <INTERNATIONAL_BRANDS>
Hygroton; Saluretin

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