42624345
  -OEChem-12152013023D

 29 28  0     0  0  0  0  0  0999 V2000
    5.6710    0.0236    0.6508 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    2.3971   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -2.4302   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.2730    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -1.3524    1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.0002   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.0307   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.0262   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.0154   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    0.0438   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    0.0050    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    1.2587    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.3015    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    0.0411   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.9213   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -0.8320   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.8421    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.9220    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.8436   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.9168   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.8420   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    0.9218   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.0704   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.8741    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    0.8748    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.8304   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    0.9509   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    3.1982    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -3.2395    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB16029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCCCC[18F])(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)/i10-1

> <INCHI_KEY>
BOYGOAXVKOOCKN-LMANFOLPSA-N

> <FORMULA>
C9H15FO4

> <MOLECULAR_WEIGHT>
205.216

> <EXACT_MASS>
205.09797163

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5202098843632101

> <JCHEM_AVERAGE_POLARIZABILITY>
20.01996551635417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(¹⁸F)fluoropentyl]-2-methylpropanedioic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
2.0005711293333337

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.265852428658758

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.460712384311274

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.703900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$