562
  Mrv0541 02231214462D          

 26 28  0  0  0  0            999 V2000
    9.5636    1.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   -0.6273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789    0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1484   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765   -1.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00562

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(CSCC3=CC=CC=C3)=NS(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.497834142841306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.983495728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14ClN3O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.8407870076666661

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
431.937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.331303545721813

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.766787375197374

> <JCHEM_PKA_STRONGEST_BASIC>
1.2487234919688748

> <JCHEM_POLAR_SURFACE_AREA>
118.69

> <JCHEM_REFRACTIVITY>
104.14070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzthiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00562

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzthiazide

> <SYNONYMS>
Benzothiazide; Benzotiazida; Benzthiazid; Benzthiazidum; Benztiazide

> <BRANDS>
Aquatag; Dihydrex; Diucen; Edemax; Exna; Foven

$$$$