Mrv1652312081619472D          

 21  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    6.3643    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    9.6643    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    7.0125   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   10.3125   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.7696   -3.3000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.3000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    5.0089   -3.3000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5393    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.8393    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.6500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -1.6500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -1.6500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  8   2  -2   3  -2   4  -2   5  -2   6  -2   7  -2   8  -2   9  -2
M  CHG  8  10  -2  11  -2  12  -2  13  -2  14   1  15   1  16   3  17   3
M  CHG  4  18   4  19   4  20   4  21   4
M  END
> <DATABASE_ID>
DBSALT001580

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Al+3].[Al+3].[Si+4].[Si+4].[Si+4].[Si+4]

> <INCHI_IDENTIFIER>
InChI=1S/2Al.2Na.H2O.12O.4Si/h;;;;1H2;;;;;;;;;;;;;;;;/q2*+3;2*+1;;12*-2;4*+4

> <INCHI_KEY>
ONCZQWJXONKSMM-UHFFFAOYSA-N

> <FORMULA>
Al2H2Na2O13Si4

> <MOLECULAR_WEIGHT>
422.286

> <EXACT_MASS>
421.7998618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
1.5082203897359623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasilicon(4+) ion dialuminium(3+) ion disodium hydrate dodecaoxidandiide

> <JCHEM_LOGP>
-0.6519999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
25.3

> <JCHEM_REFRACTIVITY>
3.7

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrasilicon(4+) ion dialuminium(3+) ion disodium hydrate dodecaoxidandiide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001580

> <NAME>
Sodium bentonite

> <DRUG_DRUGBANK_ID>
DB11306

> <DRUG_NAME>
Bentonite

> <CAS_NUMBER>
85049-30-5

> <UNII>
K1BPI94O04

$$$$