Mrv1909 08212016542D          

 24 23  0  0  0  0            999 V2000
   -0.7366   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -0.2174    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09137

> <DATABASE_NAME>
drugbank

> <SMILES>
[Tc].CC1=CC(C)=C(Br)C(C)=C1NC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19BrN2O5.Tc/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23;/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23);

> <INCHI_KEY>
JLJSYHOPCNWUNE-UHFFFAOYSA-N

> <FORMULA>
C15H19BrN2O5Tc

> <MOLECULAR_WEIGHT>
484.23

> <EXACT_MASS>
483.05

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1272288913100317

> <JCHEM_AVERAGE_POLARIZABILITY>
35.232928303050265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(3-bromo-2,4,6-trimethylphenyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid technetium

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.4175269982758649

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.696486114611458

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8081536413870696

> <JCHEM_PKA_STRONGEST_BASIC>
2.142833492130574

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
89.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09137

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m mebrofenin

> <SYNONYMS>
Bis(2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetate) technetium; Technetium (99mTc) mebrofenin; Technetium Tc 99m diisopropyl-iminodiacetic acid; Technetium Tc 99m DISIDA; Technetium Tc 99m Mebrofenin

$$$$