Mrv1718012151718272D          

 45 46  0  0  0  0            999 V2000
   -2.6040    2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    3.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    3.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    5.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    5.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -0.6454    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -0.1702    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -3.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    5.8539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0165   -2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    6.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    6.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0509    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    7.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    1.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.4766    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
 24  8  1  0  0  0  0
 25 17  1  0  0  0  0
 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
 42 38  2  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 42 39  1  0  0  0  0
 44 45  1  0  0  0  0
 43 44  1  0  0  0  0
 45 41  1  0  0  0  0
 42 43  1  0  0  0  0
 45 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002596

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C(O)C(O)=O)C(O)=O.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.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t17-;/m0./s1

> <INCHI_KEY>
CAMFTHAPYYLIIG-LMOVPXPDSA-N

> <FORMULA>
C31H37I2NO11

> <MOLECULAR_WEIGHT>
853.442

> <EXACT_MASS>
853.0456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.42734390138119

> <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; 2,3-dihydroxybutanedioic acid

> <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>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(.+-.)-tartaric acid; budiodarone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002596

> <NAME>
Budiodarone tartrate

> <DRUG_DRUGBANK_ID>
DB05519

> <DRUG_NAME>
Budiodarone

> <CAS_NUMBER>
478941-93-4

> <UNII>
3HV5H0W9GM

$$$$