Mrv1909 03112015382D          

 29 31  0  0  0  0            999 V2000
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   -4.0375    1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6086    1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    2.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9137   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9756   -2.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0375   -3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00012

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

> <INCHI_KEY>
VXOKDLACQICQFA-UHFFFAOYSA-N

> <FORMULA>
C23H25I2NO3

> <MOLECULAR_WEIGHT>
617.2584

> <EXACT_MASS>
616.992380511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99674084317915

> <JCHEM_AVERAGE_POLARIZABILITY>
53.07775226247029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.895565532666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.485476982846551

> <JCHEM_POLAR_SURFACE_AREA>
51.47

> <JCHEM_REFRACTIVITY>
135.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00012

> <NAME>
Desethylamiodarone

> <CAS_NUMBER>
83409-32-9

> <UNII>
M31FU99E3Y

$$$$