160565
  -OEChem-10051722503D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.8250   -1.3980    3.0479 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.3685   -3.0549 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.5881   -0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    2.5395    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    0.3265   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075    2.7217    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.5070    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.7926    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    0.9888    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.9206   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.9320    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -1.3268   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -1.1991    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -1.1877   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -0.5068   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    1.2247   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.7747    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   -0.7313   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    1.8654    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686    0.3593   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    1.6577    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.9944    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -0.9865   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.4786   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    1.4581    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -0.8078   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.8281    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.0137    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -1.7415   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.8749    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    0.1839   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971    2.6758    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2234    2.3943   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)

> <INCHI_KEY>
WONYMNWUJVKVII-UHFFFAOYSA-N

> <FORMULA>
C15H12I2O4

> <MOLECULAR_WEIGHT>
510.066

> <EXACT_MASS>
509.8825

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
37.603900512199715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.110173588333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.671166117074018

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5046643426192534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7318943265154787

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
96.91329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$