Mrv1652312081619472D          

 32 24  0  0  0  0            999 V2000
   -0.7315    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.4419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    0.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -0.6206    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4295   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.9226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3955    0.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5091   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3341   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6841   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    1.8544    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    2.8409   -1.0331    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -2.0795   -0.9226    0.0000 Zn  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  30   2  31   2
M  CHG  1  32   2
M  END
> <DATABASE_ID>
DBSALT001549

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VSJRDSLPNMGNFG-UHFFFAOYSA-H

> <FORMULA>
C12H16O17Zn3

> <MOLECULAR_WEIGHT>
628.38

> <EXACT_MASS>
623.826175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
14.225921410589983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trizinc(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate) trihydrate

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-1.97

> <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>
6.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trizinc(2+) ion dicitrate trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001549

> <NAME>
Zinc citrate trihydrate

> <DRUG_DRUGBANK_ID>
DB11154

> <DRUG_NAME>
Zinc citrate

> <CAS_NUMBER>
178326-57-3

> <UNII>
GNM26GAX7R

$$$$