Mrv1572010011513142D          

 51 52  0  0  0  0            999 V2000
    2.7221    6.5812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    1.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -5.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    3.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    4.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -4.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    6.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -6.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    2.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    2.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    4.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    3.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -2.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -3.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -3.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -4.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -4.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    0.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    4.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    5.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -6.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    6.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    6.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -5.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -6.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -6.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 46  1  0  0  0  0
  6 14  2  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB09149

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])N=C(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])[18F])C([H])=C2[H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1

> <INCHI_KEY>
YNDIAUKFXKEXSV-CRYLGTRXSA-N

> <FORMULA>
C20H25FN2O3

> <MOLECULAR_WEIGHT>
359.432

> <EXACT_MASS>
359.18745534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.433515657578035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.1120175613333334

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.620648867209913

> <JCHEM_POLAR_SURFACE_AREA>
52.61

> <JCHEM_REFRACTIVITY>
103.01360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09149

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Florbetapir (18F)

> <SYNONYMS>
[18F]Florbetapir; 4-{(E)-2-[6-(2-{2-[2-(18F)fluoroethoxy]ethoxy}ethoxy)pyridin-3-yl]ethenyl}-N-methylaniline; Florbetapir (18F); Florbetapir F-18; Florbetapir F18; florbetapir-fluorine-18

> <PRODUCTS>
Amyvid

$$$$