Mrv1718004301813202D          

 19 18  0  0  0  0            999 V2000
   -1.4677    2.5235    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.2655    3.9994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5511    3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    3.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    2.7619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2185    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    2.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -0.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -2.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7005   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -3.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  3   1   2   2  -1  11  -1
M  END
> <DATABASE_ID>
DBSALT002689

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].OC1=N[C@@H](CC1)C([O-])=O.OC1=N[C@@H](CC1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H7NO3.Mg/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1

> <INCHI_KEY>
JQAACYUZYRBHGG-QHTZZOMLSA-L

> <FORMULA>
C10H12MgN2O6

> <MOLECULAR_WEIGHT>
280.519

> <EXACT_MASS>
280.05457781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
11.210861660727044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis((2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate)

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.07006557533333335

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.6607041189871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6320596672300436

> <JCHEM_PKA_STRONGEST_BASIC>
1.002419147636025

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
39.446600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) bis((2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002689

> <SECONDARY_ACCESSION_NUMBERS>
DB13301

> <NAME>
Magnesium pidolate

> <DRUG_DRUGBANK_ID>
DB03088

> <DRUG_NAME>
Pidolic acid

> <CAS_NUMBER>
62003-27-4

> <UNII>
V5PC588N7G

$$$$