61478
  -OEChem-05181306312D

  9  6  0     0  0  0  0  0  0999 V2000
    2.8660    0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
M  CHG  3   3   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
61478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
36.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAAAGAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;dibromate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;dibromate

> <PUBCHEM_IUPAC_NAME>
calcium;dibromate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;dibromate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;dibromate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2BrHO3.Ca/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
GROPHIUSZODNGU-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
295.766706

> <PUBCHEM_MOLECULAR_FORMULA>
Br2CaO6

> <PUBCHEM_MOLECULAR_WEIGHT>
295.8824

> <PUBCHEM_OPENEYE_CAN_SMILES>
[O-]Br(=O)=O.[O-]Br(=O)=O.[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[O-]Br(=O)=O.[O-]Br(=O)=O.[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.768753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$