159415
  -OEChem-05092412082D

  7  4  0     0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
159415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
7.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;oxido(oxo)alumane

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;oxido(oxo)alumane

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;oxido(oxo)alumane

> <PUBCHEM_IUPAC_NAME>
calcium;oxido(oxo)alumane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;oxidanidyl(oxidanylidene)alumane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;keto(oxido)alumane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Al.Ca.4O/q;;+2;;;2*-1

> <PUBCHEM_IUPAC_INCHIKEY>
XFWJKVMFIVXPKK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
157.905326

> <PUBCHEM_MOLECULAR_FORMULA>
Al2CaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
158.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
[O-][Al]=O.[O-][Al]=O.[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[O-][Al]=O.[O-][Al]=O.[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.905326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$