24456
 OpenBabel05082101102D

 13  8  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.0490    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.1830    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.6340    2.0490    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.6830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.1830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1340    1.1830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5000    1.5490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   6  -1   7  -1   8  -1   9  -1  10  -1
M  CHG  1  11  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24456

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
36.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPAMAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tricalcium;diphosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
tricalcium;diphosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tricalcium;diphosphate

>  <PUBCHEM_IUPAC_NAME>
tricalcium;diphosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tricalcium;diphosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tricalcium;diphosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6

>  <PUBCHEM_IUPAC_INCHIKEY>
QORWJWZARLRLPR-UHFFFAOYSA-H

>  <PUBCHEM_EXACT_MASS>
309.794614

>  <PUBCHEM_MOLECULAR_FORMULA>
Ca3O8P2

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
173

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.794614

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
