Mrv0541 02241221482D          

 25 22  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
    3.2484    1.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4234    0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -3.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3897   -4.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -3.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -4.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -4.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -5.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  3   1   2   4  -1  13  -1
M  END
> <DATABASE_ID>
FDB009053

> <DATABASE_NAME>
foodb

> <SMILES>
O.O.[Ca++].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2

> <INCHI_KEY>
RBTQJTVPZBDPIF-UHFFFAOYSA-L

> <FORMULA>
C12H28CaN2O8S2

> <MOLECULAR_WEIGHT>
432.567

> <EXACT_MASS>
432.091298417

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.373665397253333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium dihydrate bis(N-cyclohexylsulfamate)

> <JCHEM_LOGP>
0.6065186270000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.059252816601834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8301795805563286

> <JCHEM_PKA_STRONGEST_BASIC>
-9.722920548535157

> <JCHEM_POLAR_SURFACE_AREA>
69.22999999999999

> <JCHEM_REFRACTIVITY>
40.0954

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium dihydrate dicyclohexylsulfamate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009053

> <GENERIC_NAME>
Calcium cyclamate

$$$$