Mrv1652306131722032D          

 11  9  0  0  1  0            999 V2000
    0.3572    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    0.0000    0.0000 Tc  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  1  0  0  0
M  ISO  1  11  99
M  END
> <DATABASE_ID>
DB09436

> <DATABASE_NAME>
drugbank

> <SMILES>
[99Tc].OC(=O)[C@@H](S)[C@@H](S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S2.Tc/c5-3(6)1(9)2(10)4(7)8;/h1-2,9-10H,(H,5,6)(H,7,8);/t1-,2+;/i;1+2

> <INCHI_KEY>
UEGHKGHBANZTIM-SFJYCVELSA-N

> <FORMULA>
C4H6O4S2Tc

> <MOLECULAR_WEIGHT>
281.11

> <EXACT_MASS>
280.877005575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.607038759783698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-disulfanylbutanedioic acid (99Tc)technetium

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.25882704599999995

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.44874638068228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712346491431484

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.4674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succimer (99Tc)technetium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09436

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m succimer

> <SYNONYMS>
(99m)Tc-DMSA; Technetium (99mTc) succimer; Technetium Tc 99m dimercaptosuccinic acid; Technetium tc 99m succimer

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