Marvin  11151214262D          

 25 27  0  0  1  0            999 V2000
    8.2980   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537   -3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042   -4.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105   -3.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9672   -3.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2527   -2.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -3.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836   -4.1690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9867   -4.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -4.1690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4342   -4.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042   -5.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897   -5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897   -6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -6.8428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105   -0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105    0.2932    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  3  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11  4  1  1  0  0  0
 13  4  1  1  0  0  0
  5 22  1  1  0  0  0
  6  8  1  1  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  1  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  ISO  1  25 123
M  END
> <ID>
CHEBI:68855

> <NAME>
ioflupane I(123)

> <DEFINITION>
An azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3?-hydroxy group is replaced by 4-(123I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes.

> <STAR>
3

> <SYNONYM>
ioflupane ((123)I); 123I-Ioflupane; 123I-FP-CIT

> <IUPAC_NAME>
methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-[4-((123)I)iodophenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

> <INN>
ioflupanum (123I); ioflupano (123I); ioflupane (123I); ioflupane (123I)

> <BRAND_NAME>
Datscan

> <FORMULA>
C18H23F[123I]NO2

> <MASS>
427.291

> <MONOISOTOPIC_MASS>
427.07688

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc([123I])cc1)C(=O)OC)N2CCCF

> <INCHI>
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/i20-4

> <INCHIKEY>
HXWLAJVUJSVENX-HFIFKADTSA-N

> <CAS_REGISTRY_NUMBER>
155798-07-5

> <CHEMIDPLUS>
155798-07-5

> <KEGG_DRUG_ACCESSION>
D10014

> <WIKIPEDIA_ACCESSION>
Ioflupane_(123I)

> <PUBMED_CITATION>
21278615; 21406999; 21410815; 21870999; 21881474; 21883027; 21916850; 21975260; 22030322; 22237674; 22256203; 22323748; 22382608; 22492213; 22497105; 22500370; 22565571; 22592286; 22653326; 22785531; 22833860; 23039635; 23071169

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