Mrv0541 05031312592D          

 23 25  0  0  0  0            999 V2000
   -7.7491    5.2741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1657    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    4.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    4.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    2.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8331    3.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2497    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    4.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    4.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.6093    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08824

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@@H]1C2CCC(C[C@@H]1C1=CC=C(I)C=C1)N2CCCF

> <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+/m1/s1

> <INCHI_KEY>
InChIKey=HXWLAJVUJSVENX-MYBQVCMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.78954993484878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
431.07575061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23FINO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,3S)-8-(3-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_MASS>
431.2836

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.455009222707973

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
97.33820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08824

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ioflupane I 123

> <SYNONYMS>
123I-FP-CIT; 123I-Ioflupane; Datscan; ioflupane ((123)I); ioflupane (123I); ioflupane I(123); ioflupano (123I); ioflupanum (123I); methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-[4-((123)I)iodophenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate; Methyl 8-(3-fluoropropyl)-3β-(p-iodo-I(sup 123)-phenyl)-1αH, 5αH-nortropane-2β-carboxylate.

> <BRANDS>
Datscan

$$$$