Mrv1572004051621182D          

 23 16  0  0  0  0            999 V2000
   -3.3331    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.6217    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.5052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600    0.5052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7620   -0.6217    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6350   -0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -0.2092    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.2092    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    0.2092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5245    1.0342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -1.2197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0475   -0.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.2092    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -0.5052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -1.0342    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7936    1.2197    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.8725    1.2197    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -5.4765   -1.0342    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8745    0.2092    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
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
M  CHG  8   2  -1   3  -1   5  -1   6  -1  11  -1  12  -1  14  -1  15  -1
M  CHG  5  19   1  20   1  21   1  22   1  23   4
M  ISO  1  23  98
M  END
> <DATABASE_ID>
DBSALT001857

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2CH6O6P2.4Na.Tc/c2*2-8(3,4)1-9(5,6)7;;;;;/h2*1H2,(H2,2,3,4)(H2,5,6,7);;;;;/q;;4*+1;+4/p-8/i;;;;;;1+1

> <INCHI_KEY>
AXNBRPOESGBANA-KTTJZPQESA-F

> <FORMULA>
C2H4Na4O12P4Tc

> <MOLECULAR_WEIGHT>
533.803

> <EXACT_MASS>
533.73161637

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <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 tetrasodium di(phosphonatomethyl)phosphonate

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-2.35491473

> <ALOGPS_LOGS>
-0.80

> <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>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(⁹⁸Tc)technetium(4+) ion tetrasodium diphosphonatomethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001857

> <NAME>
Technetium Tc-99m medronate disodium

> <DRUG_DRUGBANK_ID>
DB09138

> <DRUG_NAME>
Technetium Tc-99m medronate

> <CAS_NUMBER>
65871-22-9

> <UNII>
V3V5VW82PO

$$$$