24454
  -OEChem-05201302372D

 15 12  0     0  0  0  0  0  0999 V2000
    5.1350   -0.2685    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2315    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  CHG  3   1   2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
49.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAPAMAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
calcium;dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
YYRMJZQKEFZXMX-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
233.900731

> <PUBCHEM_MOLECULAR_FORMULA>
CaH4O8P2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.052484

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

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

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.900731

> <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

$$$$