Mrv1572010011513082D          

 26 27  0  0  0  0            999 V2000
    2.4984    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -2.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -1.9816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  ISO  1  25  18
M  END
> <DATABASE_ID>
DB09148

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=CC=C(\C=C\C2=CC=C(OCCOCCOCC[18F])C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1

> <INCHI_KEY>
NCWZOASIUQVOFA-FWZJPQCDSA-N

> <FORMULA>
C21H26FNO3

> <MOLECULAR_WEIGHT>
358.444

> <EXACT_MASS>
358.192206368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.65184077247202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-[4-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)phenyl]ethenyl]-N-methylaniline

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.735232458333334

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.6198519271231495

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
104.857

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-[4-(2-{2-[2-(¹⁸F)fluoroethoxy]ethoxy}ethoxy)phenyl]ethenyl]-N-methylaniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09148

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Florbetaben F-18

> <SYNONYMS>
4-((1E)-2-(4-(2-(2-(2-((SUP 18(F))FLUOROETHOXY)ETHOXY)ETHOXY)PHENYL)ETH-1-EN-1-YL)-N-METHYLANILINE; Florbetaben (18F); florbetaben (¹⁸F); florbetaben F18; FLORBETABEN(18F)

> <PRODUCTS>
Neuraceq

$$$$