Mrv0541 08221311422D          

 14 13  0  0  0  0            999 V2000
   -0.8739   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    2.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -1.1565    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.2956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    1.6055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
M  CHG  2   6  -1  14   1
M  END
> <DATABASE_ID>
DBSALT000539

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(=O)[N-]C1=NN=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1

> <INCHI_KEY>
MRSXAJAOWWFZJJ-UHFFFAOYSA-M

> <FORMULA>
C4H5N4NaO3S2

> <MOLECULAR_WEIGHT>
244.227

> <EXACT_MASS>
243.970076101

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.07369824155145

> <JCHEM_AVERAGE_POLARIZABILITY>
18.715186761926716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-acetyl-5-sulfamoyl-1,3,4-thiadiazol-2-aminide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.0394669539999999

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.279341687637595

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.552421512528148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.321660909217553

> <JCHEM_POLAR_SURFACE_AREA>
112.23999999999998

> <JCHEM_REFRACTIVITY>
44.7759

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000539

> <NAME>
Acetazolamide sodium

> <DRUG_DRUGBANK_ID>
DB00819

> <DRUG_NAME>
Acetazolamide

> <CAS_NUMBER>
1424-27-7

> <UNII>
429ZT169UH

$$$$