Mrv1718005221812142D          

 29 24  0  0  0  0            999 V2000
   -2.2590    1.5023    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.0785    2.9951    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.2590    1.4040    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    2.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    2.2880    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4092    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.6379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.6379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.9326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4887   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -2.5826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3691   -1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -2.5826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6546   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -2.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 14  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 13  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 20 27  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 24 23  2  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  0  0  0  0
 28 26  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   6  -1   9  -1  12  -1  19  -1  22  -1
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
DB11110

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

> <INCHI_KEY>
PLSARIKBYIPYPF-UHFFFAOYSA-H

> <FORMULA>
C12H10Mg3O14

> <MOLECULAR_WEIGHT>
451.113

> <EXACT_MASS>
449.9621801

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
14.249543632719266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimagnesium(2+) bis(2-hydroxypropane-1,2,3-tricarboxylate)

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-1.85

> <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>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium citrate (3:2)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11110

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Magnesium citrate

> <SYNONYMS>
Magnesium citrate; Magnesium dicitrate; Trimagnesium citrate; Trimagnesium dicitrate

> <PRODUCTS>
BET-R-PREP Magnesium Citrate Oral; BasoSAN; Cal-mag Tablet; Calcium Lactate Powder; Calcium Magnesium Plus Vitamin D Liquid; Calcium and Magnesium Citrate With Vitamin D; Calcium and Magnesium Citrate and Vitamin D 250mg/125mg/200iu; Citrate of Magnesium; Citroma; Citroma Magnesium Citrate; Daily Supplement Packs; Derma-force; EZ2go; EZ2go Stimu-Lax; Female Advantage; Femidause; Folcyteine; Formula Cw; Formula Cw-caplet; Formula R Tab; Gadavyt; Leader Saline Laxative - Cherry; Leader Saline Laxative - Grape; Leader Saline Laxative - Lemon; LiquiCal with Magnesium; Livita Adults; Livita Children; Magesium Citrate; Magnesium 150 mg; Magnesium Citrate; Magnesium Citrate - Cap 100mg; Magnesium Citrate - Cap 90mg; Magnesium Citrate 150mg; Magnesium Citrate Cap 150mg; Magnesium Citrate Caplet 300mg; Magnesium Citrate Cherry; Magnesium Citrate Lemon; Magnesium Citrate Lemon ReadyInCase; Magnesium Citrate Oral Cherry Flavor; Magnesium Citrate Oral Solution; Magnesium Citrate Saline Laxative; Magnesium Citrate saline laxative; Magnesium Tablets 200mg; Major Saline Laxative - Lemon; Max Lax Cherry; Max Lax Lemon; Min-tran Tab; Nicadan; OneLAX Saline Laxative; Osteo-plus; PCP 100 Kit; PEN Prep; PEN Prep Plus; Phytovim Cap; Prenatal Chelated Mineral; Q-10 Plus; Royvac Bowel Evacuant Kit; Saline Laxative; Soothe; Super-cell; TrueMed Saline Laxative - Cherry; TrueMed Saline Laxative - Grape; TrueMed Saline Laxative - Lemon

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