9834479
  -OEChem-05201911253D

 30 30  0     1  0  0  0  0  0999 V2000
    5.7727   -0.9366   -0.5336 F  -1  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.4504   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -1.7368   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -1.2680    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    1.3564   -0.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    1.0301    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    0.5654   -0.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8520    0.6335    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.5821    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.4941   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.0929    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -0.9480    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    1.1282   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -0.8864   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.6034   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    0.0900    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    0.6397    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    2.1243    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    0.6912   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.2539    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    2.4429   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.9000    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.8096   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    2.3389   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    1.3113    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    1.4622    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    0.9109   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459    0.8667    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -0.3037    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -2.6709   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB15405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1/i12-1

> <INCHI_KEY>
QZZYPHBVOQMBAT-LRAGLOQXSA-N

> <FORMULA>
C11H14FNO3

> <MOLECULAR_WEIGHT>
226.238

> <EXACT_MASS>
226.098305982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.51911912840049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-1.141604950110118

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9316586710666228

> <JCHEM_PKA_STRONGEST_BASIC>
9.47013311779075

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
56.17970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+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

$$$$