Mrv1572004251606012D          

 28  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
    0.9625   -1.1908    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.2382    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    4.0268    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    7.0911    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   10.1554    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   13.2196    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.8408    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.4768   -2.8408    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2661    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3304    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3946    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.8408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6518   -2.8408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8339   -2.8408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9536   -2.8408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0732   -2.8408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4908    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1196   -4.4908    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2393   -4.4908    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3589   -4.4908    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4786   -4.4908    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1196   -6.1408    0.0000 O   0  5  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  1  1  0  0  0  0
M  CHG  8   3  -1   4  -1   5   3   6   3   7   2   8   2   9   2  10   2
M  CHG  8  11   2  12   2  13  -1  14  -1  15  -1  16  -1  17  -1  18  -1
M  CHG  8  19  -1  20  -1  21  -1  22  -1  23  -1  24  -1  25  -1  26  -1
M  CHG  2  27  -1  28  -1
M  END
> <DATABASE_ID>
CHEM009339

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.2Al.6Mg.16H2O/c2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;/h(H2,2,3,4);;;;;;;;;16*1H2/q;2*+3;6*+2;;;;;;;;;;;;;;;;/p-18

> <INCHI_KEY>
GDVKFRBCXAPAQJ-UHFFFAOYSA-A

> <FORMULA>
CH16Al2Mg6O19

> <MOLECULAR_WEIGHT>
531.913

> <EXACT_MASS>
529.9019055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5154552300033055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.80

> <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>
6.57e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aluminate (Al(OH)63-), (OC-6-11)-, magnesium carbonate hydroxide (2:6:1:4)

> <CAS>
11097-59-9

$$$$