Mrv1909 09302015162D          

 14 14  0  0  0  0            999 V2000
   -0.3608    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.6912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.4612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    0.7161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    1.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00703

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(S\C1=N\C(C)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+

> <INCHI_KEY>
FLOSMHQXBMRNHR-QPJJXVBHSA-N

> <FORMULA>
C5H8N4O3S2

> <MOLECULAR_WEIGHT>
236.26

> <EXACT_MASS>
236.003782482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.382260723858921

> <JCHEM_AVERAGE_POLARIZABILITY>
21.110620060284255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2E)-3-methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]acetamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.593433132

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.50416899561794

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2084455369962255

> <JCHEM_PKA_STRONGEST_BASIC>
-6.08546436386646

> <JCHEM_POLAR_SURFACE_AREA>
105.19

> <JCHEM_REFRACTIVITY>
51.2971

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00703

> <SECONDARY_ACCESSION_NUMBERS>
APRD00740

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methazolamide

> <SYNONYMS>
Metazolamida; Methazolamid; Méthazolamide; Methazolamide; Methazolamidum; Methenamide; Neptazaneat

> <PRODUCTS>
Methazolamide; Neptazane; Neptazane Tablets 25mg; Neptazane Tablets 25mg USP; Neptazane Tablets 50mg

> <INTERNATIONAL_BRANDS>
Naptazane

$$$$