11626128
  -OEChem-09122217253D

 46 48  0     1  0  0  0  0  0999 V2000
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   -5.9295   -1.1872   -1.0152 F  -1  0  0  0  0  0  0  0  0  0  0  0
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    0.4959   -1.8755    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.3992   -0.3566 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6189    0.6987    1.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5468    1.5116   -1.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1117    0.3338    1.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7222    1.0901   -0.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8366    2.2104    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.1959   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    2.7509   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    0.3075   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.6150   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -1.1612    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.8835    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    1.0521    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -0.2557   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -1.0151    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.6162    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.6916   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.2558   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.9779   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.1541    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    1.6100   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.6051    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    2.1300    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    2.6864    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    2.4191    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    1.9835   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    0.2786   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    3.2273   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    3.5059   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    1.2218   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.1565   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -0.8070    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -1.8035   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.7294    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.6339   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -0.1217    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -1.8844    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    0.9673    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.3744   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -3.1692   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -3.5220    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -3.3130   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
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M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB16913

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXWLAJVUJSVENX-LNYNZGDVSA-N/SDF?record_type=3d

> <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

$$$$