Mrv1909 09092019212D          

 23 16  0  0  0  0            999 V2000
   -3.7861    1.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.4273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9282    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.4273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9282    2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.8398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3675   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.8398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3675   -0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -2.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    0.1669    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    3.6977    1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    1.7285    0.0000 O   0  0  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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  1  0  0  0
M  CHG  3   6  -1  15  -1  21   2
M  END
> <DATABASE_ID>
DB13359

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C4H7NO4.Mg.4H2O/c2*5-2(4(8)9)1-3(6)7;;;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;4*1H2/q;;+2;;;;/p-2/t2*2-;;;;;/m00...../s1

> <INCHI_KEY>
CRSJYWPXKKSOCQ-CBAPHJFVSA-L

> <FORMULA>
C8H20MgN2O12

> <MOLECULAR_WEIGHT>
360.555

> <EXACT_MASS>
360.08666579

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9896009128120871

> <JCHEM_AVERAGE_POLARIZABILITY>
10.987978149011372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis((2S)-2-amino-3-carboxypropanoate) tetrahydrate

> <ALOGPS_LOGP>
-3.81

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
-1.99

> <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>
103.44999999999999

> <JCHEM_REFRACTIVITY>
37.3698

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Magnesium aspartate

> <SYNONYMS>
(+)-magnesium aspartate tetrahydrate; Aspartic acid, magnesium salt; Magnesium aspartate; Magnesium aspartate tetrahydrate

> <PRODUCTS>
Dermamed Nutrition for troubled skin

$$$$