Mrv1909 09122221252D          

 25 27  0  0  1  0            999 V2000
    1.0921    1.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    0.8364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6307    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -1.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0921   -1.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -0.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4380   -0.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -0.0905    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -2.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -0.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    2.0529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  6  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  7 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
  2 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
M  ISO  1  25  18
M  END
> <DATABASE_ID>
DB16913

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C(I)C=C1)C(=O)OC)N2CCC[18F]

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i19-1

> <INCHI_KEY>
HXWLAJVUJSVENX-LNYNZGDVSA-N

> <FORMULA>
C18H23FINO2

> <MOLECULAR_WEIGHT>
430.292

> <EXACT_MASS>
430.07829

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965048149124499

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86089019623249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,3S,5S)-8-[3-(¹⁸F)fluoropropyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.701130281666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.455009222707973

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
97.33819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16913

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ioflupane F-18

> <SYNONYMS>
(18f)fp-cit; 18f-beta-cit-fp; 18f-cit-fp; 18f-fp-.beta.-cit; 18f-fpcit; 18f-ioflupane; 18fluorine-n-3-fluoropropyl-2beta-carbomethoxy-3beta-(4-iodophenyl) nortropane; 8-azabicyclo(3.2.1)octane-2-carboxylic acid, 8-(3-(fluoro-18f)propyl)-3-(4-iodophenyl)-, methyl ester, (1r,2s,3s,5s)-; F-18-fpcit; Methyl (1s,3s,4s,5r)-8-(3-fluoranylpropyl)-3-(4-iodophenyl)-8-azabicyclo(3.2.1)octane-4-carboxylate

$$$$