PHI
  Mrv0541 02231217052D          

 14 14  0  0  0  0            999 V2000
   -0.0677    1.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.7782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6467   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.6968    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    0.4863    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 14  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  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>
DB03660

> <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-/m0/s1

> <INCHI_KEY>
PZNQZSRPDOEBMS-QMMMGPOBSA-N

> <FORMULA>
C9H10INO2

> <MOLECULAR_WEIGHT>
291.0857

> <EXACT_MASS>
290.975621989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036047575616319216

> <JCHEM_AVERAGE_POLARIZABILITY>
22.870387041648605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.2560571883214765

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2738991793905419

> <JCHEM_PKA_STRONGEST_BASIC>
9.441328738532649

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
58.47880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03660

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Iodo-L-phenylalanine

> <SYNONYMS>
4-iodophenylalanine; p-Iodo-L-phenylalanine; p-iodophenylalanine

$$$$