1021
  Mrv0541 02231215112D          

 20 21  0  0  1  0            999 V2000
    2.3641    1.7106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7049    0.9057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -0.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -1.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01021

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)

> <INCHI_KEY>
LMJSLTNSBFUCMU-UHFFFAOYSA-N

> <FORMULA>
C8H8Cl3N3O4S2

> <MOLECULAR_WEIGHT>
380.656

> <EXACT_MASS>
378.90218026

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05113758710882739

> <JCHEM_AVERAGE_POLARIZABILITY>
31.970887949353504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.9733494586666664

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.532196642422337

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.322179814553696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055106429314076

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
77.4351

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01021

> <SECONDARY_ACCESSION_NUMBERS>
APRD00031

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Trichlormethiazide

> <SYNONYMS>
Trichlormethiazide; triclormetiazida

> <INTERNATIONAL_BRANDS>
Anistadin; Carvacron; Diu-Hydrin; Diurese; Fluitran; Kubacron; Metahydrin; Naqua

$$$$