Mrv1652306231722482D          

 23 22  0  0  0  0            999 V2000
    0.1786    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.2406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2333    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -1.4625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3220    0.1719    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  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
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  3  11  -1  22  -1  23   2
M  END
> <DATABASE_ID>
DB13786

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].[O-]C(=O)C1=CC(=O)NC(=O)N1.[O-]C(=O)C1=CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H4N2O4.Mg/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2

> <INCHI_KEY>
QWLHYYKDLOVBNV-UHFFFAOYSA-L

> <FORMULA>
C10H6MgN4O8

> <MOLECULAR_WEIGHT>
334.483

> <EXACT_MASS>
334.00360487

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
12.013279121666386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion bis(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate)

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.227664501

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.781577888084735

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.827266331449678

> <JCHEM_PKA_STRONGEST_BASIC>
-6.031557162374665

> <JCHEM_POLAR_SURFACE_AREA>
98.33000000000001

> <JCHEM_REFRACTIVITY>
44.111700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion diorotate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Magnesium orotate

$$$$