Mrv0541 02241221062D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.5800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -6.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6563   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -4.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -3.9432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572   -5.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -5.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  3 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 25  1  0  0  0  0
M  CHG  3   1   2   2  -1  14  -1
M  END
> <DATABASE_ID>
FDB010215

> <DATABASE_NAME>
foodb

> <SMILES>
[Ca++].[O-]C1=NS(=O)(=O)C2=CC=CC=C12.[O-]C1=NS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/2C7H5NO3S.Ca/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h2*1-4H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
LNMAXKMUGYXKPJ-UHFFFAOYSA-L

> <FORMULA>
C14H8CaN2O6S2

> <MOLECULAR_WEIGHT>
404.431

> <EXACT_MASS>
403.944968533

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.652025695904495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(1,1-dioxo-1λ⁶,2-benzothiazol-3-olate)

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.8163143179999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8270756956460925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37067504821246555

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
53.26630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(1,1-dioxo-1λ⁶,2-benzothiazol-3-olate)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010215

> <GENERIC_NAME>
Saccharin, calcium salt

$$$$