Mrv1718006201817502D          

 31 33  0  0  0  0            999 V2000
   -2.1050    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    2.4047    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.4532    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -0.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
  5  7  1  0  0  0  0
 12 16  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01118

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2

> <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_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
56.78106547403644

> <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>
8.466812373081993

> <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

> <DRUGBANK_ID>
DB01118

> <SECONDARY_ACCESSION_NUMBERS>
APRD00288

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amiodarone

> <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; Amiodarona; Amiodarone; Amiodaronum

> <PRODUCTS>
Amiodarone; Amiodarone HCl; Amiodarone Hci; Amiodarone Hydrochloride; Amiodarone Hydrochloride Injection; Amiodarone Hydrochloride for Injection; Amiodarone Hydrochloride for Injection, USP; Amiodarone Omega; Amiodarone Syringe; Amiodarone for Injection 50mg/ml; Amiodarone hydrochloride; Apo-amiodarone Tablets; Ava-amiodarone; Cordarone; Cordarone Intravenous - Liq IV 50mg/ml; Cordarone Tab 200mg; Dom-amiodarone; Jamp Amiodarone; Mylan-amiodarone; Nexterone; Nexterone (amiodarone Hci); Ntp-amiodarone; Nu-amiodarone; PHL-amiodarone; PMS-amiodarone; Pacerone; Pendo-amiodarone; Pro-amiodarone - 200; Ratio-amiodarone; Ratio-amiodarone I.V.; Riva-amiodarone; Sandoz Amiodarone; Teva-amiodarone

> <INTERNATIONAL_BRANDS>
Amio-Aqueous IV; Aratac; Arycor; Atlansil; Tachyra

> <SALTS>
Amiodarone hydrochloride

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