IOY
  Mrv0541 02231217512D          

 14 14  0  0  0  0            999 V2000
   -1.1757   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.7096    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    1.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9670    0.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04713

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=PZNQZSRPDOEBMS-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.87148524453736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.975621989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10INO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(4-iodophenyl)propanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.2560571883214765

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
291.0857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2738991793905416

> <JCHEM_PKA_STRONGEST_BASIC>
9.441328738532649

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
58.478800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-IODOPHENYLALANINE

$$$$