104805
  -OEChem-05092402472D

 13  9  0     0  0  0  0  0  0999 V2000
    3.0739    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.0739    1.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0739    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0739    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
104805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;hydrogen phosphate;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;hydrogen phosphate;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;hydrogen phosphate;dihydrate

> <PUBCHEM_IUPAC_NAME>
calcium;hydrogen phosphate;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;hydrogen phosphate;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;hydrogen phosphate;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
XAAHAAMILDNBPS-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
171.9449657

> <PUBCHEM_MOLECULAR_FORMULA>
CaH5O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
172.09

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

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

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.9449657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$