Mrv0541 08261423172D          

 46 43  0  0  0  0            999 V2000
    0.6751    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    3.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -3.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    0.8575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.8575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7553    2.8843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7553   -2.8843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2954    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -0.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    1.4811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.4811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.0000    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    6.1944    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7816    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018   -5.7816    0.0000 Na  0  3  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  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  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 17  1  0  0  0  0
 22 14  2  0  0  0  0
 22 18  1  0  0  0  0
 23  5  2  0  0  0  0
 23 13  1  0  0  0  0
 24  6  2  0  0  0  0
 24 14  1  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  8  28  -1  30  -1  31  -1  32  -1  33  -1  43   2  44   1  45   1
M  CHG  1  46   1
M  END
> <DATABASE_ID>
DBSALT001330

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Mn++].CC1=C([O-])C(CN(CCN(CC([O-])=O)CC2=C(COP(O)([O-])=O)C=NC(C)=C2[O-])CC([O-])=O)=C(COP(O)(O)=O)C=N1

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

> <INCHI_KEY>
BENFPBJLMUIGGD-UHFFFAOYSA-I

> <FORMULA>
C22H27MnN4Na3O14P2

> <MOLECULAR_WEIGHT>
757.3231

> <EXACT_MASS>
757.007258277

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.171830400598949

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09741832997964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) trisodium 2-({2-[(carboxylatomethyl)({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}({5-[(hydrogen phosphonatooxy)methyl]-2-methyl-3-oxidopyridin-4-yl}methyl)amino)acetate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-1.9478399173333325

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.024945123967866

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4412705389583758

> <JCHEM_PKA_STRONGEST_BASIC>
-6.387918922503166

> <JCHEM_POLAR_SURFACE_AREA>
294.99

> <JCHEM_REFRACTIVITY>
185.26330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001330

> <NAME>
Mangafodipir trisodium

> <DRUG_DRUGBANK_ID>
DB06796

> <DRUG_NAME>
Mangafodipir

> <CAS_NUMBER>
140678-14-4

> <UNII>
129FW80TG4

$$$$