Mrv1652306071722142D          

 10  8  0  0  0  0            999 V2000
   -0.9760    0.3019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1509    0.3019    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.5230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6741    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.8251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.3019    0.0000 Tc  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  CHG  5   1  -1   4  -1   8  -1   9  -1  10   4
M  ISO  1  10  99
M  END
> <DATABASE_ID>
DB09165

> <DATABASE_NAME>
drugbank

> <SMILES>
[99Tc+4].[O-]P([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H4O7P2.Tc/c1-8(2,3)7-9(4,5)6;/h(H2,1,2,3)(H2,4,5,6);/q;+4/p-4/i;1+2

> <INCHI_KEY>
OOGKGVXDDGJCPO-NLQOEHMXSA-J

> <FORMULA>
O7P2Tc

> <MOLECULAR_WEIGHT>
272.847

> <EXACT_MASS>
272.81818089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
9.028812898011715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(99Tc)technetium(4+) ion (phosphonooxy)phosphonate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
-1.4419023016666666

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.060391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(99Tc)technetium(4+) ion phosphonooxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09165

> <SECONDARY_ACCESSION_NUMBERS>
DB09417

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m pyrophosphate

> <SYNONYMS>
Technetium (99mTc) pyrophosphate; Technetium TC 99M Pyrophosphate

> <PRODUCTS>
Kit for the Preparation of Technetium Tc99m Pyrophosphate; Technescan PYP

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