5803
  -OEChem-10051720183D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.0582   -1.5293   -3.0542 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.5441    3.0487 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    3.4111    0.0099 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -1.8737   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    1.9127    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649    1.9348    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    2.1177   -0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.5669   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -1.4444   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.0977   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.7836   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -0.7892    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -1.2224   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -1.2279    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.9105   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.4273    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.3067   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.4122    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    1.3987    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.3353    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.0174    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -0.4628   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.4677    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -0.6053   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309   -0.6152    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    0.7746    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -2.3592   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.6401    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    2.8935    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    2.8228    0.0091 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 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03604

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

> <INCHI_KEY>
UOWZUVNAGUAEQC-UHFFFAOYSA-N

> <FORMULA>
C14H9I3O4

> <MOLECULAR_WEIGHT>
621.9323

> <EXACT_MASS>
621.763489036

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0277387963068403

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53914888625384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.594549401666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.544367461930534

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3093042853108923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73587952553168

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
105.67480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$