Mrv1909 05092101522D          

 12 10  0  0  0  0            999 V2000
   -0.2624    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.4124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    0.3124    0.0000 Tc  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  1  1  0  0  0  0
M  ISO  1  12  99
M  END
> <DATABASE_ID>
DB09411

> <DATABASE_NAME>
drugbank

> <SMILES>
[99Tc].CC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2.Tc/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);/i;1+2

> <INCHI_KEY>
VEXMHRQGHKTMHQ-NLQOEHMXSA-N

> <FORMULA>
C2H8O7P2Tc

> <MOLECULAR_WEIGHT>
304.933

> <EXACT_MASS>
304.880781148

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5435710105197544

> <JCHEM_AVERAGE_POLARIZABILITY>
13.639725560284905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonoethyl)phosphonic acid (99Tc)technetium

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.2774973313333327

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4590138001772863

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6962425108147459

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0836442552386245

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
34.510999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Pam2CSK4

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09411

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m etidronate

> <SYNONYMS>
Technetium (99mTc) etidronate; Technetium Tc 99m etidronate

$$$$