Mrv1909 07262218202D          

 10 10  0  0  0  0            999 V2000
    0.6594    0.6815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    1.0940    0.0000 C   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
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16868

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=O)NS(=O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

> <INCHI_KEY>
YGCFIWIQZPHFLU-UHFFFAOYSA-N

> <FORMULA>
C4H5NO4S

> <MOLECULAR_WEIGHT>
163.15

> <EXACT_MASS>
162.993928819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999896046714574

> <JCHEM_AVERAGE_POLARIZABILITY>
13.329407664847189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-3,4-dihydro-1,2lambda6,3-oxathiazine-2,2,4-trione

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.5515277416666667

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0168857942271066

> <JCHEM_PKA_STRONGEST_BASIC>
-6.039300862005455

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
33.5376

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyquin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16868

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acesulfame

> <SYNONYMS>
Acesulfame; Acesulfamo; Acetosulfame

> <SALTS>
Acesulfame potassium

$$$$