24828760
  -OEChem-11142216183D

 54 55  0     0  0  0  0  0  0999 V2000
   -2.1148   -3.6821    0.0036 I   4  0  0  0  0  0  0  0  0  0  0  0
   -9.2416    0.2057   -0.0126 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    1.4740    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -1.6843    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.8569   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    0.4309   -0.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.5286   -1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.4809   -0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    0.5596   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    1.7325   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.5246    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.6216   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    2.2968    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781   -0.7175    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -1.0762    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -0.9173    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    0.3500    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -2.0555    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.6593   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.4790   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.9265    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    0.7238   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.5871   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    2.0153    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    1.5846   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233   -0.5393    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3153    1.4559   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121   -0.6681    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9081    0.3295   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    1.4683   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.6406    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -1.5802   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -0.6439   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    1.6901   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    2.4317   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253   -0.2804    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -1.5090    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.0443   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882    3.3025    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330    1.7246    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    2.4178    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946   -1.5950    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526    0.1313    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605   -0.8946   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -3.0387    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.4949   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -1.3517   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    2.8895    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.2845    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632    2.3317    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839    2.4672   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -1.3224    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9355    2.2316   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750   -1.5409    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
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M  ISO  1   1 131
M  END
> <DATABASE_ID>
DB17102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UPRRZQGAQRAODM-AWUWEVMDSA-N/SDF?record_type=3d

> <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

$$$$