Mrv1572004191602022D          

 26 26  0  0  0  0            999 V2000
    1.6520   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.3762    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3985    1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    1.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.7433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -1.5562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3093    1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    0.5633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.1608    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  CHG  3   9  -1  21  -1  25   2
M  END
> <DATABASE_ID>
CHEM007437

> <DATABASE_NAME>
chemdb

> <SMILES>
O.[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.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h2*1-4H,(H,8,9);;1H2/q;;+2;/p-2

> <INCHI_KEY>
MQRKKLAGBPVXCD-UHFFFAOYSA-L

> <FORMULA>
C14H10CaN2O7S2

> <MOLECULAR_WEIGHT>
422.44

> <EXACT_MASS>
421.9555339

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
15.650887070505071

> <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) hydrate

> <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>
4.827075695646093

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37067504821246555

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
53.26630000000001

> <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) hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SACCHARIN, CALCIUM SALT

> <CAS>
6381-91-5

> <SYNONYMS>
calcium bis(1,1,3-trioxo-2,3-dihydro-1λ⁶,2-benzothiazol-2-ide) hydrate; Calcium saccharin hydrate

$$$$