24856
 OpenBabel05082101102D

 12  8  0  0  0  0  0  0  0  0999 V2000
    8.0622   -0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
M  CHG  6   1   1   4   3   5  -1   6  -1   7  -1   8  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24856

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPABgQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
aluminum;potassium;disulfate

>  <PUBCHEM_IUPAC_CAS_NAME>
aluminum;potassium;disulfate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
aluminum;potassium;disulfate

>  <PUBCHEM_IUPAC_NAME>
aluminum;potassium;disulfate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
aluminum;potassium;disulfate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
aluminum;potassium;disulfate

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

>  <PUBCHEM_IUPAC_INCHIKEY>
GRLPQNLYRHEGIJ-UHFFFAOYSA-J

>  <PUBCHEM_EXACT_MASS>
257.848704

>  <PUBCHEM_MOLECULAR_FORMULA>
AlKO8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
177

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.848704

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
