9989226
 OpenBabel05082101102D

  5  0  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.2500    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
>  <PUBCHEM_COMPOUND_CID>
9989226

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
0

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dialuminum;oxygen(2-)

>  <PUBCHEM_IUPAC_CAS_NAME>
dialuminum;oxygen(2-)

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dialuminum;oxygen(2-)

>  <PUBCHEM_IUPAC_NAME>
dialuminum;oxygen(2-)

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dialuminum;oxygen(2-)

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dialuminum;oxygen(2-)

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Al.3O/q2*+3;3*-2

>  <PUBCHEM_IUPAC_INCHIKEY>
PNEYBMLMFCGWSK-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
101.947821

>  <PUBCHEM_MOLECULAR_FORMULA>
Al2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
101.961

>  <PUBCHEM_OPENEYE_CAN_SMILES>
[O-2].[O-2].[O-2].[Al+3].[Al+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[O-2].[O-2].[O-2].[Al+3].[Al+3]

>  <PUBCHEM_CACTVS_TPSA>
3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
101.947821

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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

$$$$
