24632
 OpenBabel05082101102D

 11  8  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.6160    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.1340    1.6160    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6160    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6340    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0000    1.1160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
M  CHG  6   1   2   2   2   6  -1   7  -1   8  -1   9  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24632

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAMAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dicalcium;phosphonato phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
dicalcium;phosphonato phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dicalcium;phosphonato phosphate

>  <PUBCHEM_IUPAC_NAME>
dicalcium;phosphonato phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dicalcium;phosphonato phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicalcium;phosphonato phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4

>  <PUBCHEM_IUPAC_INCHIKEY>
JUNWLZAGQLJVLR-UHFFFAOYSA-J

>  <PUBCHEM_EXACT_MASS>
253.837108

>  <PUBCHEM_MOLECULAR_FORMULA>
Ca2O7P2

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.1

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

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

>  <PUBCHEM_CACTVS_TPSA>
136

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.837108

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
