Mrv1652306231722392D          

 33  3  0  0  0  0            999 V2000
    0.1375    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.4763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.2382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -4.4908    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   11.3143   -4.4908    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.1408    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.1408    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    7.0125   -6.1408    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   10.3125   -6.1408    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   12.6696   -6.1408    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7908    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1196   -7.7908    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.9625   -1.1908    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.2382    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    7.1893   -4.4908    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   10.4893   -4.4908    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.1408    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.8875   -6.1408    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    6.1875   -6.1408    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    9.4875   -6.1408    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  CHG  8   3  -1   4  -1  17  -2  18  -2  19  -2  20  -2  21  -2  22  -2
M  CHG  8  23  -2  24  -2  25  -2  26   2  27   2  28   2  29   2  30   2
M  CHG  3  31   2  32   3  33   3
M  END
> <DATABASE_ID>
DB13322

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Al+3].[Al+3].[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.2Al.6Mg.12H2O.9O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;12*1H2;;;;;;;;;/q;2*+3;6*+2;;;;;;;;;;;;;9*-2/p-2

> <INCHI_KEY>
BEBILBPAQKONJS-UHFFFAOYSA-L

> <FORMULA>
CH24Al2Mg6O24

> <MOLECULAR_WEIGHT>
619.973

> <EXACT_MASS>
617.940176

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5154552300033055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) ion hexamagnesium(2+) ion dodecahydrate carbonate nonaoxidandiide

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) ion hexamagnesium(2+) ion dodecahydrate carbonate nonaoxidandiide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13322

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Hydrotalcite

> <SYNONYMS>
Hydrotalcite

$$$$