16204530
 OpenBabel05082101102D

 16 11  0  0  0  0  0  0  0  0999 V2000
    1.0000    2.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7500    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  CHG  3   2   2   4  -1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
16204530

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
46.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAOAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;hydrogen phosphate;trihydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
magnesium;hydrogen phosphate;trihydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;hydrogen phosphate;trihydrate

>  <PUBCHEM_IUPAC_NAME>
magnesium;hydrogen phosphate;trihydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;hydrogen phosphate;trihydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;hydrogen phosphate;trihydrate

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

>  <PUBCHEM_IUPAC_INCHIKEY>
OKIWLDVQGKRUNR-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
173.977981

>  <PUBCHEM_MOLECULAR_FORMULA>
H7MgO7P

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.33

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

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

>  <PUBCHEM_CACTVS_TPSA>
86.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.977981

>  <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>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
