5804
  -OEChem-03051918023D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.6597   -1.5891    3.0502 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   -1.5696   -3.0527 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    3.5343    0.0076 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.8245   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    2.5913    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249    0.3986   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    2.3212   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -0.5337    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -0.8741    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.9736    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -1.0297   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.0372    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -1.5114   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.3560    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.3483   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.7775   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    1.2651   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    0.5236    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -1.0551   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    1.5795    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    0.0010   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    1.3182   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.0021    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.9969   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.4451   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.4287    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -0.8980   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.9114    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.7788    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -2.0800   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343   -0.2106   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    2.7639    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591    3.1706    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 22  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  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 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)

> <INCHI_KEY>
VRORTNGXAKZJML-UHFFFAOYSA-N

> <FORMULA>
C15H11I3O4

> <MOLECULAR_WEIGHT>
635.962

> <EXACT_MASS>
635.77914

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84800234544282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
6.039118066666665

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.54436484542442

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474355928402928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7358412141022908

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
110.27579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diiodothyronine

> <JCHEM_VEBER_RULE>
0

$$$$