Mrv0541 02241220222D          

 13 13  0  0  0  0            999 V2000
   -0.0826    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    0.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    0.8624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -1.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
FDB000919

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].O=C1NS(=O)(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1

> <INCHI_KEY>
WINXNKPZLFISPD-UHFFFAOYSA-N

> <FORMULA>
C7H5NNaO3S

> <MOLECULAR_WEIGHT>
206.174

> <EXACT_MASS>
205.988783396

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.015009457734486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione

> <JCHEM_LOGP>
0.44881351366666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.944417432792009

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
42.39430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium saccharine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000919

> <GENERIC_NAME>
Saccharin sodium

$$$$