1118
  Mrv0541 02231215152D          

 31 33  0  0  0  0            999 V2000
    6.2432    1.7958    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -1.0007    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 27  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4737

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

> <INCHI_KEY>
IYIKLHRQXLHMJQ-UHFFFAOYSA-N

> <FORMULA>
C25H29I2NO3

> <MOLECULAR_WEIGHT>
645.3116

> <EXACT_MASS>
645.023680639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.78106575686748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
7.635421424666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.466812373080668

> <JCHEM_POLAR_SURFACE_AREA>
42.68

> <JCHEM_REFRACTIVITY>
145.05479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiodarone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4737

> <NAME>
Amiodarone

> <CAS>
1951-25-3

> <SYNONYMS>
2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran; 2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone; 2-N-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran; Amio-Aqueous IV; Amiodarona; Amiodaronum; Aratac; Arycor; Atlansil; Cordarone; Nexterone; Pacerone; Tachyra

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Enzyme Inhibitor; Anti-Arrhythmia Agent; Vasodilator Agent; Synthetic Compound

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