Mrv1652311031621222D          

 33 24  0  0  0  0            999 V2000
   -4.7031    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    2.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    2.2668    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9886    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.2043    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4011   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261   -0.0975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5374    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3624    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7124    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    2.6793    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.1307   -0.2081    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -6.0511   -0.0975    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  8   4  -1   9  -1  12  -1  17  -1  22  -1  25  -1  31   2  32   2
M  CHG  1  33   2
M  END
> <DATABASE_ID>
DBSALT001949

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Ca.4H2O/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);;;;4*1H2/q;;3*+2;;;;/p-6

> <INCHI_KEY>
LNIZKKFWMDARJV-UHFFFAOYSA-H

> <FORMULA>
C12H18Ca3O18

> <MOLECULAR_WEIGHT>
570.492

> <EXACT_MASS>
569.9370864

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
14.225921410589983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate) tetrahydrate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium dicitrate tetrahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001949

> <NAME>
Calcium citrate tetrahydrate

> <DRUG_DRUGBANK_ID>
DB11093

> <DRUG_NAME>
Calcium citrate

> <CAS_NUMBER>
5785-44-4

> <UNII>
MLM29U2X85

$$$$