Mrv1909 12102021342D          

 19 16  0  0  0  0            999 V2000
    0.3423    0.2066    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.2066    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.0334    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1943    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.0104    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.8238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1829    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    2.4105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.5838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9549    3.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  4  8  1  0  0  0  0
 15 19  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  7   1  -1   6  -1   8   1  10   2  11  -1  16  -1  18   1
M  END
> <DATABASE_ID>
DB16006

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].[NH3+]C(CC([O-])=O)C([O-])=O.[NH3+]C(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C4H7NO4.Zn/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
POEVDIARYKIEGF-UHFFFAOYSA-L

> <FORMULA>
C8H12N2O8Zn

> <MOLECULAR_WEIGHT>
329.57

> <EXACT_MASS>
327.988507

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9896009128120871

> <JCHEM_AVERAGE_POLARIZABILITY>
10.87081355815695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) bis(2-azaniumylbutanedioate)

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894907

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010492

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
107.9

> <JCHEM_REFRACTIVITY>
59.49970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc DL-aspartate

$$$$