13136
  -OEChem-06201307472D

 39 34  0     0  0  0  0  0  0999 V2000
    6.3228   -0.2284    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.1889    4.6858    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5695    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    7.8960    1.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -2.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    0.7716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4568   -0.7284    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0549    0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -2.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888    4.6858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4817    3.9787    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.4355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.6036    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8198    4.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    2.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -4.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -0.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888    2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    3.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -1.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -3.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -3.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    2.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    3.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -3.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  2  0  0  0  0
 16 28  2  0  0  0  0
 17 29  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 27  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 28  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   6  -1   7  -1  10  -1  11  -1  12  -1
M  CHG  1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
13136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tricalcium;dicitrate

> <PUBCHEM_IUPAC_CAS_NAME>
tricalcium;2-hydroxypropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_NAME>
tricalcium;2-hydroxypropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tricalcium;2-oxidanylpropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tricalcium;dicitrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

> <PUBCHEM_IUPAC_INCHIKEY>
FNAQSUUGMSOBHW-UHFFFAOYSA-H

> <PUBCHEM_EXACT_MASS>
497.894828

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10Ca3O14

> <PUBCHEM_MOLECULAR_WEIGHT>
498.4334

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

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

> <PUBCHEM_CACTVS_TPSA>
281

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.894828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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

$$$$