Mrv1718007091816002D          

 39 24  0  0  0  0            999 V2000
   -4.2613    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758    2.9832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3258   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    1.3332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6902    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047    1.3332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3883    2.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    3.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    3.1658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4049    1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.0869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0404    0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    1.5158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3424    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    3.3957    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
   -2.9133    2.0476    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
   -7.1192    1.7457    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    4.7620    1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  CHG  8   8  -1  10  -1  12  -1  21  -1  23  -1  25  -1  27   2  28   2
M  CHG  1  29   2
M  END
> <DATABASE_ID>
DBSALT002774

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Mn.10H2O/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);;;;10*1H2/q;;3*+2;;;;;;;;;;/p-6

> <INCHI_KEY>
ZOLZOTLXESSOMN-UHFFFAOYSA-H

> <FORMULA>
C12H30Mn3O24

> <MOLECULAR_WEIGHT>
723.162

> <EXACT_MASS>
722.926834

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227786958814349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.03

> <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>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimanganese(2+) dicitrate decahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002774

> <NAME>
Manganese citrate decahydrate

> <DRUG_DRUGBANK_ID>
DB14495

> <DRUG_NAME>
Manganese citrate

> <CAS_NUMBER>
96030-94-3

> <UNII>
4Z2OA6A13N

$$$$