436
  Mrv0541 02231214412D          

 27 29  0  0  1  0            999 V2000
    3.7934   -1.3862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -1.6248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -0.0253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    1.0304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.1366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -2.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00436

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)

> <INCHI_KEY>
InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.917354169529034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
421.037781946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14F3N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.6983960133333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
421.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.099227129149186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.043274240517011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.094639602803892

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
93.68460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendroflumethiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00436

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bendroflumethiazide

> <SYNONYMS>
Bendrofluazide; Bendroflumethiazid; Bendrofluméthiazide; Bendroflumethiazidum; Bendroflumetiazida

> <BRANDS>
Aprinox; Centyl; Naturetin; Neo-Naclex; Salures

$$$$