Mrv1909 11142221182D          

 29 30  0  0  0  0            999 V2000
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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  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
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 27 29  2  0  0  0  0
 11 29  1  0  0  0  0
M  ISO  1  28 131
M  END
> <DATABASE_ID>
DB17102

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCNC(=O)C1=C(OC)C=C(NC(=O)C2=CC=C(F)C=C2)C([131I])=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4

> <INCHI_KEY>
UPRRZQGAQRAODM-AWUWEVMDSA-N

> <FORMULA>
C21H25FIN3O3

> <MOLECULAR_WEIGHT>
517.354

> <EXACT_MASS>
517.094119008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9910510070195879

> <JCHEM_AVERAGE_POLARIZABILITY>
47.73888105965188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-4-(4-fluorobenzamido)-5-(¹³¹I)iodo-2-methoxybenzamide

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.7856825623333332

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.6722866060718

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.633397734291115

> <JCHEM_PKA_STRONGEST_BASIC>
9.044334123156084

> <JCHEM_POLAR_SURFACE_AREA>
70.67000000000002

> <JCHEM_REFRACTIVITY>
123.125

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioflubenzamide i-131

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17102

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ioflubenzamide I-131

> <SYNONYMS>
(131i)-n-(2-(diethylamino) ethyl-4-(4 flurobenzamido)-5-(iodo)-2-methoxybenzamide; [131I]-N-(2-(diethylamino) ethyl-4-(4 flurobenzamido)-5-(iodo)-2-methoxybenzamide; Benzamide, n-(2-(diethylamino)ethyl)-4-((4-fluorobenzoyl)amino)-5-(iodo-131i)-2-methoxy-; Ioflubenzamide (131 i); Ioflubenzamide (131i); Ioflubenzamide i 131; Ioflubenzamide, I-131; N-(2-(diethylamino)ethyl)-4-((4-fluorobenzoyl)amino)-5-((sup 131)i)iodo-2-methoxybenzamide; N-(2-(diethylamino)ethyl)-4-((4-fluorobenzoyl)amino)-5-(iodo-131i)-2-methoxybenzamide

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