Mrv1652306131722022D          

 26 25  0  0  0  0            999 V2000
    0.4319   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    0.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    2.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    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
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  ISO  1  26  99
M  END
> <DATABASE_ID>
DB09164

> <DATABASE_NAME>
drugbank

> <SMILES>
[99Tc].CC(C)C1=CC=CC(C(C)C)=C1NC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5.Tc/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25;/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25);/i;1+2

> <INCHI_KEY>
JNJYQGLIZTUSCW-NLQOEHMXSA-N

> <FORMULA>
C18H26N2O5Tc

> <MOLECULAR_WEIGHT>
449.321

> <EXACT_MASS>
449.090426499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20865095413314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[({[2,6-bis(propan-2-yl)phenyl]carbamoyl}methyl)(carboxymethyl)amino]acetic acid (99Tc)technetium

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
1.006154069456691

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.507997421536211

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.114563828055202

> <JCHEM_PKA_STRONGEST_BASIC>
2.4116431743527085

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
94.90079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(carboxymethyl)({[(2,6-diisopropylphenyl)carbamoyl]methyl})amino]acetic acid (99Tc)technetium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09164

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Technetium Tc-99m disofenin

> <SYNONYMS>
99mTc-DISIDA; 99mTc-Disofenin; Technetium (99mTc) disofenin; Technetium Tc 99m Disofenin; Technetium-99m-Diisopropyliminodiacetic Acid

> <PRODUCTS>
Kit for the Preparation of Technetium Tc99m Disofenin

> <INTERNATIONAL_BRANDS>
Hepatolite

$$$$