Mrv1652312081619112D          

 18 18  0  0  0  0            999 V2000
   -0.1261   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.1663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.4837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    1.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.4837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.0712    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -1.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
DBSALT000926

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NS(=O)(=O)C1=C(Cl)C=C2N=C[N-]S(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1

> <INCHI_KEY>
CPIWHAFLBZQYLQ-UHFFFAOYSA-N

> <FORMULA>
C7H5ClN3NaO4S2

> <MOLECULAR_WEIGHT>
317.69

> <EXACT_MASS>
316.93077

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
24.064401572971263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 6-chloro-1,1-dioxo-7-sulfamoyl-2H-1lambda6,2,4-benzothiadiazin-2-ide

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.30979228533333314

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.99605659925393

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.487334752266699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.838424624602976

> <JCHEM_POLAR_SURFACE_AREA>
115.88999999999999

> <JCHEM_REFRACTIVITY>
62.141600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 6-chloro-1,1-dioxo-7-sulfamoyl-2H-1lambda6,2,4-benzothiadiazin-2-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000926

> <NAME>
Chlorothiazide sodium

> <DRUG_DRUGBANK_ID>
DB00880

> <DRUG_NAME>
Chlorothiazide

> <CAS_NUMBER>
7085-44-1

> <UNII>
SN86FG7N2K

$$$$