11579379
  -OEChem-05201911093D

 27 27  0     1  0  0  0  0  0999 V2000
   -5.4442    0.9202    0.1955 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -0.2346    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    1.7740    0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    1.5822   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.0682    0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.9808   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -0.4406    0.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4859   -0.7807   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -1.7655    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.3834   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -1.5810    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    0.5682   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.0573    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -0.4141    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.9801   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -2.0572   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -0.5159   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.6612    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -2.6763    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.1527   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -2.3494    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    1.4995   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -2.0791    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.7683    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    2.7402    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    1.0797   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.8485    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB15296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1/i11-1

> <INCHI_KEY>
GEBHVOHKNWLITQ-DEVVULMSSA-N

> <FORMULA>
C10H12FNO3

> <MOLECULAR_WEIGHT>
212.211

> <EXACT_MASS>
212.082655917

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.290655243368832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{4-[(¹⁸F)fluoromethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.1622015111878015

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.056890530282735

> <JCHEM_PKA_STRONGEST_BASIC>
9.465506327681027

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
51.30040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$