6237
  -OEChem-10061700183D

 34 36  0     0  0  0  0  0  0999 V2000
    4.0265   -0.5439    2.9283 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.1720   -3.1287 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -0.0343    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    2.7103    0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.5799   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    0.6124    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -0.7973    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    1.0245    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.1453    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799    2.3391    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.4753    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.8164   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    0.9278    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -2.4498   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    3.0419   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -3.1387   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -3.4471   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    0.8295   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.5454    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    0.0345    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    0.3188   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -0.0787   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    2.2159    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    2.9927    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -1.6359   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -2.6812   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    3.2221   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    4.0055   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    2.4337   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -3.9364   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -4.4820   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1444   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.6418    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -0.8019    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13277

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CZCHIEJNWPNBDE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCC1=C(C(=O)C2=CC(I)=C(O)C(I)=C2)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

> <INCHI_KEY>
CZCHIEJNWPNBDE-UHFFFAOYSA-N

> <FORMULA>
C17H12I2O3

> <MOLECULAR_WEIGHT>
518.089

> <EXACT_MASS>
517.88758

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
39.83624536372787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-ethyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.868129606999999

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.606140270090533

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834082926931744

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
103.8542

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benziodarone

> <JCHEM_VEBER_RULE>
0

$$$$