Mrv1909 11232021292D          

 39 32  0  0  0  0            999 V2000
   -7.6506    2.5977    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -7.4641   -4.3871    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -7.6822   -0.8643    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.6225   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -1.1804    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8583   -3.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -3.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822   -3.1313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9075   -3.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -4.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -3.2403    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7986   -2.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0193    3.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    3.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    4.4761    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5936    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    2.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    1.5117    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -3.8886    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.3990    3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140    2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    4.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    2.9397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5438    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    3.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1140    2.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 20  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 23  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 26  1  0  0  0  0
 18 29  1  0  0  0  0
 10 12  1  0  0  0  0
  6 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 32 39  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   9  -1  12  -1  15  -1  22  -1  25  -1
M  CHG  4  28  -1  30   2  36  -1  38  -1
M  END
> <DATABASE_ID>
DBSALT003070

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)C([O-])=O.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.C4H6O5.4Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;5-2(4(8)9)1-3(6)7;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5H,1H2,(H,6,7)(H,8,9);;;;/q;;;4*+2/p-8

> <INCHI_KEY>
YQUQVRHWPYWQRG-UHFFFAOYSA-F

> <FORMULA>
C16H14Ca4O19

> <MOLECULAR_WEIGHT>
670.581

> <EXACT_MASS>
669.8632918

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011379851644953238

> <JCHEM_AVERAGE_POLARIZABILITY>
14.23098427652952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracalcium 2-hydroxybutanedioate bis(2-hydroxypropane-1,2,3-tricarboxylate)

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-4BBS3A53GJ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003070

> <NAME>
Calcium citrate malate

> <DRUG_DRUGBANK_ID>
DB11093

> <DRUG_NAME>
Calcium citrate

> <CAS_NUMBER>
142606-53-9

> <UNII>
4BBS3A53GJ

$$$$