Mrv0541 02241214402D          

 10 10  0  0  0  0            999 V2000
    0.7609   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -0.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.6006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011661

> <DATABASE_NAME>
foodb

> <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>
163.152

> <EXACT_MASS>
162.993928343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.337512932945941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-3,4-dihydro-1,2λ⁶,3-oxathiazine-2,2,4-trione

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.5515277416666667

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0168871797817904

> <JCHEM_PKA_STRONGEST_BASIC>
-6.039302247560139

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
33.537600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acesulfame

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011661

> <GENERIC_NAME>
Acesulfame

$$$$