TYI
  Mrv0541 02231216532D          

 16 16  0  0  0  0            999 V2000
   -0.0572    1.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6573    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -2.4495    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.0255    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03374

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
NYPYHUZRZVSYKL-ZETCQYMHSA-N

> <FORMULA>
C9H9I2NO3

> <MOLECULAR_WEIGHT>
432.9816

> <EXACT_MASS>
432.867179999

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.39370877309574515

> <JCHEM_AVERAGE_POLARIZABILITY>
29.104949295435578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
0.3690120783842349

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.248809557381356

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4803141368137827

> <JCHEM_PKA_STRONGEST_BASIC>
9.448403835672156

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
73.82220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03374

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Diiodotyrosine

$$$$