450656
  -OEChem-05201910593D

  8  7  0     0  0  0  0  0  0999 V2000
    1.8596    0.0805    0.0064 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.7315    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.2997   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -0.7275   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.0789   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -1.3591    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -1.3359   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -0.2212    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB15202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/i3-1

> <INCHI_KEY>
QEWYKACRFQMRMB-KTXUZGJCSA-N

> <FORMULA>
C2H3FO2

> <MOLECULAR_WEIGHT>
77.045

> <EXACT_MASS>
77.014242004

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.4193454359261795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(¹⁸F)fluoroacetic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.14950198633333325

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128982033101654

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.6538

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$