Mrv1572004051621172D          

 12  8  0  0  0  0            999 V2000
   -0.5045    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    1.1269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.3019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6224    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.1269    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    1.1269    0.0000 Tc  0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  CHG  5   2  -1   3  -1   5  -1   6  -1  12   4
M  ISO  1  12  98
M  END
> <DATABASE_ID>
DB09138

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[98Tc+4].[O-]P([O-])(=O)CP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH6O6P2.2H2O.Tc/c2-8(3,4)1-9(5,6)7;;;/h1H2,(H2,2,3,4)(H2,5,6,7);2*1H2;/q;;;+4/p-4/i;;;1+1

> <INCHI_KEY>
IUPNVOAUFBLQME-SGNQUONSSA-J

> <FORMULA>
CH6O8P2Tc

> <MOLECULAR_WEIGHT>
305.906

> <EXACT_MASS>
305.861006841

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
10.058620793426666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(⁹⁸Tc)technetium(4+) ion dihydrate (phosphonatomethyl)phosphonate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-2.35491473

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.023613473644353

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2687747793575674

> <JCHEM_POLAR_SURFACE_AREA>
126.38

> <JCHEM_REFRACTIVITY>
23.3917

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(⁹⁸Tc)technetium(4+) ion dihydrate phosphonatomethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09138

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m medronate

> <SYNONYMS>
99m Tc medronate; 99m Tc-medronate; 99mTc medronate; 99mTc-medronate; AN-MDP; Cis-Mdp; Tc 99m Mdp; Tc-99m Mdp; Technetium (99mTc) medronic acid; Technetium (99mTc) Methylenediphosphonate; Technetium 99mTc medronic acid; Technetium methylene diphosphonate; Technetium Tc 99m medronate; Technetium Tc 99m medronic acid; Technetium Tc 99M Mpi Mdp

> <PRODUCTS>
Kit for the Preparation of Technetium Tc 99M Medronate; Kit for the Preparation of Technetium Tc 99m Medronate; MDP-Bracco

> <SALTS>
Technetium Tc-99m medronate disodium

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