Mrv1909 10161919282D          

 24 20  0  0  0  0            999 V2000
    0.2492   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    1.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8046    0.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.1190    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.1978    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7600   -1.9123    0.0000 N   0  0  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  CHG  3  17  -1  19   2  23  -1
M  END
> <DATABASE_ID>
DB15556

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.2C2H5NO2.Zn/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*3-1-2(4)5;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1,3H2,(H,4,5);/q;;;+2/p-2

> <INCHI_KEY>
AORYXJPNCRHPND-UHFFFAOYSA-L

> <FORMULA>
C10H16N2O11Zn

> <MOLECULAR_WEIGHT>
405.62

> <EXACT_MASS>
404.004551

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
15.50640357527398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) 2-hydroxypropane-1,2,3-tricarboxylic acid bis(2-aminoacetate)

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <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>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium malate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc glycinate citrate

> <PRODUCTS>
Fosteum; Vp-gstn

$$$$