134660
  -OEChem-05092410272D

 11  6  0     0  0  0  0  0  0999 V2000
    2.0000   -1.1983    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.6730    0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    7.7121    0.3323    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7071    0.5088    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3801    0.9571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2121    1.1983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8461   -0.1677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1983    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.6983    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4  -1   5  -1   6  -1   7  -1   8  -1
M  CHG  1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
134660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQMAOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tricalcium;diborate

> <PUBCHEM_IUPAC_CAS_NAME>
tricalcium;diborate

> <PUBCHEM_IUPAC_NAME_MARKUP>
tricalcium;diborate

> <PUBCHEM_IUPAC_NAME>
tricalcium;diborate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tricalcium;diborate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tricalcium;diborate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2BO3.3Ca/c2*2-1(3)4;;;/q2*-3;3*+2

> <PUBCHEM_IUPAC_INCHIKEY>
VLCLHFYFMCKBRP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
237.8758706

> <PUBCHEM_MOLECULAR_FORMULA>
B2Ca3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
237.9

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

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.8758706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$