Mrv1718007061817472D          

  8  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.4750    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  3   6  -1   7  -1   8   2
M  END
> <DATABASE_ID>
DB14481

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
XAAHAAMILDNBPS-UHFFFAOYSA-L

> <FORMULA>
CaH5O6P

> <MOLECULAR_WEIGHT>
172.086

> <EXACT_MASS>
171.9449658

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
5.235245052039284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dihydrate hydrogen phosphate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.0201038226666665

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181318

> <JCHEM_POLAR_SURFACE_AREA>
83.42

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibasic calcium phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14481

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001593

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium phosphate dihydrate

> <SYNONYMS>
Calcium monohydrogen phosphate dihydrate; Calcium phosphate dibasic, hydrous; Calcium phosphate dihydrate, dibasic; Calcium phosphate, dibasic, dihydrate; Calcium phosphate, dibasic, hydrous; D.C.P.; Dibasic calcium phosphate dihydrate; Dibasic calcium phosphate hydrate; Dicalcium phosphate dihydrate

> <PRODUCTS>
BasoSAN; Biorepair Sensitive Teeth; Biorepair Total Protection; Biovita; Finefra Aid Tooth; Hae Yan Tooth; Hea YanToothpaste; HiMangChanToothpaste; NAVI Black and C-Clinic; Rootsallo Toothpaste; Solmeet; Solmeet denti doctor; Toosty Mint Chocolate Toothpaste

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