Mrv1718007091815592D          

 29 24  0  0  0  0            999 V2000
   -1.9041    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    1.3332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9686   -1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.3167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.3167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    1.5158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7620   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -1.5630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.1341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6995    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.7457    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
   -0.5561    0.3976    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
   -4.7620    0.0957    0.0000 Mn  0  2  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>
DB14495

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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>
OAVRWNUUOUXDFH-UHFFFAOYSA-H

> <FORMULA>
C12H10Mn3O14

> <MOLECULAR_WEIGHT>
543.012

> <EXACT_MASS>
542.821187

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <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)

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14495

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Manganese citrate

> <SYNONYMS>
Manganese citrate anhydrous; Trimanganese dicitrate

> <PRODUCTS>
Collag-EN; Manganese Citrate; Release; Tricare Prenatal 2-part Daily Prenatal Vitamin System; Tricare Prenatal Quick Dissolve

> <SALTS>
Manganese citrate decahydrate

$$$$