Mrv1909 07102021182D          

 13  8  0  0  0  0            999 V2000
    1.5321    0.6464    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.2503    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.0036    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.8176    0.2339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.5359    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.5911    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.1786    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5964   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7714    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4  -1   5  -1   6  -1   9  -1  10  -1
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
BMOL0000039

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
QORWJWZARLRLPR-UHFFFAOYSA-H

> <FORMULA>
Ca3O8P2

> <MOLECULAR_WEIGHT>
310.177

> <EXACT_MASS>
309.794613465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <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>
tricalcium diphosphate

> <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>
1

> <ALOGPS_SOLUBILITY>
4.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$