Mrv1909 04132316512D          

 14 14  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  ISO  1  11  18
M  END
> <DATABASE_ID>
DB17621

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CC(O)=CC=C1[18F])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FNO3/c10-7-2-1-6(12)3-5(7)4-8(11)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1/i10-1

> <INCHI_KEY>
YTYMWTLCTJSNDC-ULMHTEDTSA-N

> <FORMULA>
C9H10FNO3

> <MOLECULAR_WEIGHT>
198.184

> <EXACT_MASS>
198.067005853

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014878839613128969

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22783902146631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[2-(¹⁸F)fluoro-5-hydroxyphenyl]propanoic acid

> <JCHEM_LOGP>
-1.3458831445222201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.924863902964086

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5515475127830978

> <JCHEM_PKA_STRONGEST_BASIC>
9.554252532602474

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
47.31360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17621

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
6-[18F]-Fluoro-L-m-tyrosine

> <SYNONYMS>
(2s)-2-amino-3-(2-(18f)fluoranyl-5-hydroxyphenyl)propanoic acid; [18F]FMT; 2-fluoro-5-hydroxy-l-phenylalanine F-18; 6-(18f) fluoro-l-m-tyrosine; 6-[18F] Fluoro-L-M-Tyrosine; 6-[18F]-Fluoro-L-m-tyrosine; 6-[18F]Fluoro-l-m-tyrosine; 6-[18F]FMT; 6-fluoro-l-m-tyrosine F-18; L-phenylalanine, 2-fluoro-5-hydroxy-F-18

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