Mrv1909 07102021112D          

 22 13  0  0  0  0            999 V2000
   -2.9464    2.0625    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.2964    0.4125    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.2964    3.7125    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.9464    2.0625    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.1214   -3.7125    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2964    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2964    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4714    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1214   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2964   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9464   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.3375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.5125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1214   -2.3375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4714   -2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4   2   5   2   6  -1   8  -1  10  -1
M  CHG  7  11  -1  13  -1  15  -1  16  -1  18  -1  20  -1  21  -1
M  END
> <DATABASE_ID>
BMOL0000002

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-][H].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

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

> <INCHI_KEY>
XYJRXVWERLGGKC-UHFFFAOYSA-D

> <FORMULA>
Ca5HO13P3

> <MOLECULAR_WEIGHT>
502.306

> <EXACT_MASS>
501.6759556

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6909402832708205

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932137383430437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacalcium hydroxide triphosphate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-1.0201038226666665

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181294

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$