Mrv1718012151718242D          

 35 37  0  0  0  0            999 V2000
   -0.0922    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    2.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    1.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    3.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    3.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -1.9648    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -1.4890    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -2.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -4.4103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -3.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    4.5432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4960   -3.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -4.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    5.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  5  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  2  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 21 26  1  0  0  0  0
 22  6  1  0  0  0  0
 23 20  1  0  0  0  0
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 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 21  1  0  0  0  0
 29 25  1  0  0  0  0
 25 30  1  6  0  0  0
 31 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 29  1  0  0  0  0
  8  4  1  0  0  0  0
  9 10  1  0  0  0  0
 34 24  2  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05519

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](C)OC(=O)CC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1

> <INCHI_KEY>
ZXOSVKYCXLTVGS-KRWDZBQOSA-N

> <FORMULA>
C27H31I2NO5

> <MOLECULAR_WEIGHT>
703.356

> <EXACT_MASS>
703.02916

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
61.485522073996094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-butan-2-yl 2-(3-{4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl}-1-benzofuran-2-yl)acetate

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
7.02374922

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.079717124392214

> <JCHEM_PKA_STRONGEST_BASIC>
8.466572567690067

> <JCHEM_POLAR_SURFACE_AREA>
68.98

> <JCHEM_REFRACTIVITY>
155.82470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
budiodarone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05519

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Budiodarone

> <SYNONYMS>
Budiodarone

> <SALTS>
Budiodarone tartrate

$$$$