Mrv1909 03072016522D          

 12  3  0  0  0  0            999 V2000
   -6.1121   -0.1751    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -4.3970   -0.2374    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2738   -0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.1127    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.3339    0.0000 K   0  2  0  0  0  0  0  0  0  0  0  0
    6.1121   -0.1127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.7598    0.0000 K   0  2  0  0  0  0  0  0  0  0  0  0
    6.1121    0.8025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1121   -1.1396    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  8   1   2   2   2   5  -1   6  -1   7  -1   8   2   9  -1  10   2
M  CHG  2  11  -1  12  -1
M  END
> <DATABASE_ID>
DB14497

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[OH-].[OH-].[Mg++].[Cl-].[K++].[K++].[Ca++].[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Ca.ClH.2K.Mg.3H2O/c2-1(3)4;;;;;;;;/h(H2,2,3,4);;1H;;;;3*1H2/q;+2;;3*+2;;;/p-6

> <INCHI_KEY>
RUGQTQJQCSDUFS-UHFFFAOYSA-H

> <FORMULA>
CH3CaClK2MgO6

> <MOLECULAR_WEIGHT>
289.06

> <EXACT_MASS>
287.8357639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006337308913795

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5154552300033055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium magnesium(2+) dipotassium(2+) chloride trihydroxide carbonate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.322599505540001

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501076428435099

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calcium magnesium potassium carbonate chloride hydroxide

> <SYNONYMS>
Alka4-complex

> <PRODUCTS>
Analpram Advanced; Vasculera

$$$$