9543530
  -OEChem-04132312513D

 24 24  0     1  0  0  0  0  0999 V2000
    0.7423    2.6955   -0.2303 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -1.5495   -1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -2.4083    0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -1.4141    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.3222    0.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.7664    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.5674   -0.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4349    0.4460    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.8456    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4477   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -0.8864   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.1439    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.1493   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.1467   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    0.1572    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    1.8060    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    0.9226   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -1.6205    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    2.3156    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    1.0605    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    1.9260   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.3729   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -2.4838   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -2.9678    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB17621

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$