24441
 OpenBabel05082101102D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.5369    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  7  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24441

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
46.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAIAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;hydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
calcium;hydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;hydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;hydrogen phosphate

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

>  <PUBCHEM_IUPAC_INCHIKEY>
FUFJGUQYACFECW-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
135.923836

>  <PUBCHEM_MOLECULAR_FORMULA>
CaHO4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.06

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

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

>  <PUBCHEM_CACTVS_TPSA>
83.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.923836

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
