24850
 OpenBabel05082101102D

 17 12  0  0  0  0  0  0  0  0999 V2000
    6.0532   -0.4223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.3189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262    1.0260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    0.0260    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.8706    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    7.0191   -0.6811    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0872   -0.1635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.8365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7262    1.0260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7262    0.0260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  2  0  0  0  0
M  CHG  8   4   3   5   3   6  -1   7  -1   8  -1   9  -1  10  -1  11  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24850

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPABgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dialuminum;trisulfate

>  <PUBCHEM_IUPAC_CAS_NAME>
dialuminum;trisulfate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dialuminum;trisulfate

>  <PUBCHEM_IUPAC_NAME>
dialuminum;trisulfate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dialuminum;trisulfate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dialuminum;trisulfate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

>  <PUBCHEM_IUPAC_INCHIKEY>
DIZPMCHEQGEION-UHFFFAOYSA-H

>  <PUBCHEM_EXACT_MASS>
341.818266

>  <PUBCHEM_MOLECULAR_FORMULA>
Al2O12S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]

>  <PUBCHEM_CACTVS_TPSA>
266

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.818266

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
