92859
  -OEChem-03051917593D

 35 36  0     1  0  0  0  0  0999 V2000
    1.1020    2.8716   -2.0150 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -0.1654    3.2489 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    1.4652    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -2.2858    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -1.9976    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -2.4786   -1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -0.2720   -1.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    0.8771   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -0.4043   -0.9118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1818    1.0345    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    0.5039    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    1.7062   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    1.3228    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    1.8514   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.6490    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -1.6213   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    0.4759    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.6002   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    0.5844    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.5983   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.4135    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -1.5049   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    0.9077    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    1.7625   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -0.6002   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.0166    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    2.1103   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    0.5082   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163   -0.0309   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.7407   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    1.4333    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -2.4439   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.3352    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -3.0772    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -3.1553   -1.5737 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 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  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 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1

> <INCHI_KEY>
ZHSOTLOTTDYIIK-ZDUSSCGKSA-N

> <FORMULA>
C15H13I2NO4

> <MOLECULAR_WEIGHT>
525.081

> <EXACT_MASS>
524.8934

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69552149080478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.86961479590096

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.867820908725388

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3317196589453075

> <JCHEM_PKA_STRONGEST_BASIC>
9.232461570060185

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
100.06299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diiodothyronine

> <JCHEM_VEBER_RULE>
0

$$$$