Mrv1572004251604252D          

 47 26  0  0  0  0            999 V2000
   -0.8250    1.4289    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    4.3900    1.4289    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    6.0400   -1.4289    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.6440    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6051    1.4289    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.2551   -1.4289    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.0011   -0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.8590    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.3789    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6275   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9295    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2150    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8426   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7156   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1445    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4301    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.5539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.9039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8893   -5.5539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0643   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8893   -4.7289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -3.9039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7786   -5.5539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9536   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6036   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7786   -4.7289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.0289    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.0289    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.4414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 39 35  1  0  0  0  0
 39 36  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 44 40  1  0  0  0  0
 44 41  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  1  0  0  0  0
M  CHG  8   1   3   2   3   3   3   4   3   5   3   6   3   7   1   8   1
M  CHG  8   9   1  10   1  11   1  12   1  13   1  14   1  15  -1  16  -1
M  CHG  8  17  -1  18  -1  20  -1  21  -1  22  -1  23  -1  25  -1  26  -1
M  CHG  8  27  -1  28  -1  30  -1  31  -1  32  -1  33  -1  35  -1  36  -1
M  CHG  8  37  -1  38  -1  40  -1  41  -1  42  -1  43  -1  45  -1  46  -1
M  END
> <DATABASE_ID>
CHEM007780

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[S-]S[S-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]

> <INCHI_IDENTIFIER>
InChI=1S/6Al.8Na.6O4Si.H2S3/c;;;;;;;;;;;;;;6*1-5(2,3)4;1-3-2/h;;;;;;;;;;;;;;;;;;;;1-2H/q6*+3;8*+1;6*-4;/p-2

> <INCHI_KEY>
IRERQBUNZFJFGC-UHFFFAOYSA-L

> <FORMULA>
Al6Na8O24S3Si6

> <MOLECULAR_WEIGHT>
994.47

> <EXACT_MASS>
993.4631089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
5.1392162103982955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexaaluminium(3+) ion octasodium trisulfane-1,3-diide hexasilicate

> <JCHEM_LOGP>
-2.6008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358981612572368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822075785408108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.800283011255641

> <JCHEM_POLAR_SURFACE_AREA>
92.24

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexaaluminium(3+) ion octasodium trisulfide(2-) hexaorthosilicate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ULTRAMARINE BLUE

> <CAS>
57455-37-5

> <SYNONYMS>
C.I. Pigment Blue 29

$$$$