Mrv1652308251622072D          

 30 31  0  0  0  0            999 V2000
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0038   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0038   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0051   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  2  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26  1  1  0  0  0  0
 27  2  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  ISO  1  20  18
M  END
> <DATABASE_ID>
DBMET01427

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C1=CN=C(OCCOCCOCC[18F])C=C1)C1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25FN2O4/c1-17(25)24-20-7-4-18(5-8-20)2-3-19-6-9-21(23-16-19)28-15-14-27-13-12-26-11-10-22/h2-9,16H,10-15H2,1H3,(H,24,25)/b3-2+/i22-1

> <INCHI_KEY>
KWNBGGMKKPCFDH-FWZJPQCDSA-N

> <FORMULA>
C21H25FN2O4

> <MOLECULAR_WEIGHT>
387.442

> <EXACT_MASS>
387.18236996

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.38319965727576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(E)-2-[6-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)pyridin-3-yl]ethenyl]phenyl}acetamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.8769498013333332

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.432631298872273

> <JCHEM_PKA_STRONGEST_BASIC>
2.5771805818588267

> <JCHEM_POLAR_SURFACE_AREA>
69.68

> <JCHEM_REFRACTIVITY>
107.6828

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(E)-2-[6-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)pyridin-3-yl]ethenyl]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01427

> <NAME>
[18F]AV-267 (N-acetyl–[18F]AV-160)

> <UNII>
QA68TUY9BJ

$$$$