Mrv1652311021620172D          

 25 27  0  0  0  0            999 V2000
    0.1690   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -1.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    0.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1617   -0.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8762    1.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -0.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -0.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1422   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -0.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3052   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -2.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -3.5680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    3.5680    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
> <DATABASE_ID>
DB08824

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)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-/m0/s1/i20-4

> <INCHI_KEY>
HXWLAJVUJSVENX-HFIFKADTSA-N

> <FORMULA>
C18H23FINO2

> <MOLECULAR_WEIGHT>
427.291

> <EXACT_MASS>
427.076880092

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74665380853785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-[4-(¹²³I)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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.455009222707973

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
97.33820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08824

> <SECONDARY_ACCESSION_NUMBERS>
DB09548

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ioflupane I-123

> <SYNONYMS>
123I-FP-CIT; 123I-Ioflupane; Iodine ioflupane (123I); Ioflupane ((123)I); Ioflupane (123I); Ioflupane I 123; Ioflupane I(123); Ioflupano (123I); Ioflupanum (123I)

> <PRODUCTS>
Celsunax; DaTscan; Datscan; Ioflupane I 123; Striascan

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