Mrv1572004031620382D          

 43 43  0  0  0  0            999 V2000
    0.4953    4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -4.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    3.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -3.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    0.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -0.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -0.2288    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2788   -1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    0.3432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6843    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -2.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    2.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    3.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -3.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -4.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -3.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    2.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    2.5169    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -3.4322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.8008    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 21 15  1  0  0  0  0
 22 14  2  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  2  0  0  0  0
 24 14  1  0  0  0  0
 24 18  2  0  0  0  0
 25  3  1  0  0  0  0
 25  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26  4  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  2  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  1  0  0  0  0
 42 38  2  0  0  0  0
 42 40  1  0  0  0  0
M  CHG  3  28  -1  30  -1  43   2
M  END
> <DATABASE_ID>
DB06796

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mn++].CC1=C(O)C(CN(CCN(CC([O-])=O)CC2=CC(COP(O)(O)=O)=NC(C)=C2O)CC([O-])=O)=CC(COP(O)(O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O14P2.Mn/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);/q;+2/p-2

> <INCHI_KEY>
CXFKOLCMCRBYPL-UHFFFAOYSA-L

> <FORMULA>
C22H30MnN4O14P2

> <MOLECULAR_WEIGHT>
691.382

> <EXACT_MASS>
691.06142

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.97092072751037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion 2-({2-[(carboxylatomethyl)({3-hydroxy-2-methyl-6-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}({3-hydroxy-2-methyl-6-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino)acetate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-1.7848961366666662

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9665881904099587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3768500519412896

> <JCHEM_PKA_STRONGEST_BASIC>
-6.37583692849238

> <JCHEM_POLAR_SURFACE_AREA>
286.5

> <JCHEM_REFRACTIVITY>
164.24000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion 2-({2-[(carboxylatomethyl)({3-hydroxy-2-methyl-6-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}({3-hydroxy-2-methyl-6-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06796

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Mangafodipir

> <SYNONYMS>
Mangafodipir

> <PRODUCTS>
Teslascan

> <SALTS>
Mangafodipir trisodium

$$$$