Mrv1572004201615502D          

 11  9  0  0  0  0            999 V2000
   -0.9355   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.6740    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.5634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0965    0.0000 Tc  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  ISO  1  11  99
M  END
> <DATABASE_ID>
DB09139

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/CH6O7P2.Tc/c2-1(9(3,4)5)10(6,7)8;/h1-2H,(H2,3,4,5)(H2,6,7,8);/i;1+2

> <INCHI_KEY>
SIJNDWFHVBDXDY-NLQOEHMXSA-N

> <FORMULA>
CH6O7P2Tc

> <MOLECULAR_WEIGHT>
290.906

> <EXACT_MASS>
290.865131083

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.942195679496702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[hydroxy(phosphono)methyl]phosphonic acid (⁹⁹Tc)technetium

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.979410278666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.5095292388428883

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7481101897627993

> <JCHEM_PKA_STRONGEST_BASIC>
-5.033651536069862

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
29.7229

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HMDP (⁹⁹Tc)technetium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09139

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m oxidronate

> <SYNONYMS>
99mtc-HDP; Oxidronic acid 99mtc-complex; Technetium (99mTc) oxidronate; Technetium 99mtc oxidronate; Technetium Tc 99m oxidronate

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