Mrv1572004201615552D          

 42  6  0  0  0  0            999 V2000
   -2.1434    0.6875    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6875    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.3256    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    7.6827    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1375    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1375    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.0398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3970    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7541    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -7.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -7.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -7.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -7.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -7.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -9.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -9.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  CHG  7   1   3   2   2   3   1   4   1   6  -1   8  -1  42  -2
M  END
> <DATABASE_ID>
CHEM016188

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O--].[Na+].[Al+3].[K+].[Ca++].[O-][Si](=O)O[Si]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Al.Ca.K.Na.O5Si2.30H2O.O/c;;;;1-6(2)5-7(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;30*1H2;/q+3;+2;2*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-2

> <INCHI_KEY>
AQTSNQQRPNNYRB-UHFFFAOYSA-N

> <FORMULA>
AlCaH60KNaO36Si2

> <MOLECULAR_WEIGHT>
821.76

> <EXACT_MASS>
821.1362408

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
7.65288466930278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion calcium potassium sodium triacontahydrate {[oxido(oxo)silyl]oxy}silanoylolate oxidandiide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.4139999999999997

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6989700043360183

> <JCHEM_POLAR_SURFACE_AREA>
89.49

> <JCHEM_REFRACTIVITY>
7.1218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion calcium potassium sodium triacontahydrate {[oxido(oxo)silyl]oxy}silanoylolate oxidandiide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erionite

> <CAS>
66733-21-9

$$$$