14781
  -OEChem-05072414082D

 22 13  0     0  0  0  0  0  0999 V2000
    3.6340    4.0981    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.5280    6.0981    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0280    7.9641    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5000    1.8660    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.5280    7.0981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.7320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    7.0981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5280    6.0981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5280    7.0981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5000    1.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1340    3.2320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5000    3.5981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5280    8.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    7.9641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3380    8.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4   2   5   2   9  -1  10  -1  11  -1
M  CHG  7  12  -1  13  -1  14  -1  15  -1  16  -1  17  -1  21  -1
M  END
> <PUBCHEM_COMPOUND_CID>
14781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
36.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPAMAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentacalcium;hydroxide;triphosphate

> <PUBCHEM_IUPAC_CAS_NAME>
pentacalcium;hydroxide;triphosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentacalcium;hydroxide;triphosphate

> <PUBCHEM_IUPAC_NAME>
pentacalcium;hydroxide;triphosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentacalcium;hydroxide;triphosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentacalcium;hydroxide;triphosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10

> <PUBCHEM_IUPAC_INCHIKEY>
XYJRXVWERLGGKC-UHFFFAOYSA-D

> <PUBCHEM_EXACT_MASS>
501.675955

> <PUBCHEM_MOLECULAR_FORMULA>
Ca5HO13P3

> <PUBCHEM_MOLECULAR_WEIGHT>
502.3

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

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

> <PUBCHEM_CACTVS_TPSA>
260

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.675955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
9

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$