10011857
  -OEChem-09252017473D

 20 19  0     0  0  0  0  0  0999 V2000
    2.7885   -0.2409   -0.0001 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -0.0241    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4921   -0.6986    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.7965   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -1.0845    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    0.8902    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.3613    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.2956    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.3762   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.1735   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    1.0990   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.6979   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.6648    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -0.5866   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -1.7288   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    0.3258    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    1.7712    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    1.2178    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.9722   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.0167    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   2   1
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB15887

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)CC[18F]

> <INCHI_IDENTIFIER>
InChI=1S/C5H13FN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1/i6-1

> <INCHI_KEY>
WOAGQHQTBSCFJV-KWCOIAHCSA-N

> <FORMULA>
C5H13FN

> <MOLECULAR_WEIGHT>
105.166

> <EXACT_MASS>
105.10518851

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.713656216276854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(¹⁸F)fluoroethyl]trimethylazanium

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-3.771177388805079

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.5019

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylisothiazolinone

> <JCHEM_VEBER_RULE>
1

$$$$