112117
  -OEChem-03051918003D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.0154    2.8204    2.2213 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.6661   -0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.2239    1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.7560    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -2.4536    0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -1.6573   -1.2399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.2342   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -1.1208   -0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0489    0.6235   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.3566    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    0.2389   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    1.3360   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.7153    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.5979   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.9985    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.6319   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.4542    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.7095   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -1.4967    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.3331   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -1.4362    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    1.0276   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    0.2098   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.8578   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    1.6484    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.3360   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.3028   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -1.8014   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979   -0.9728   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -0.5189    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    1.5674   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -2.3489    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -0.2803   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1556    2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -3.1325    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  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 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1

> <INCHI_KEY>
SXQVOFSDWXYIRP-ZDUSSCGKSA-N

> <FORMULA>
C15H14INO4

> <MOLECULAR_WEIGHT>
399.184

> <EXACT_MASS>
398.99675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15920934856428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.9406671891585984

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.881469418103636

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7901994556825117

> <JCHEM_PKA_STRONGEST_BASIC>
9.24692885352704

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
86.70050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diiodothyronine

> <JCHEM_VEBER_RULE>
0

$$$$