Mrv1909 07102021182D          

  8  4  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   4  -1   5  -1   8  -1
M  END
> <DATABASE_ID>
BMOL0000029

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2Ca.H3O4P.H2O/c;;1-5(2,3)4;/h;;(H3,1,2,3,4);1H2/q2*+2;;/p-4

> <INCHI_KEY>
CGMRCMMOCQYHAD-UHFFFAOYSA-J

> <FORMULA>
Ca2HO5P

> <MOLECULAR_WEIGHT>
192.133

> <EXACT_MASS>
191.8813419

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6909402832708205

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932137383430433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicalcium hydroxide phosphate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.0201038226666665

> <ALOGPS_LOGS>
-0.49

> <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>
1

> <ALOGPS_SOLUBILITY>
6.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$