Mrv1909 09252021472D          

  7  6  0  0  0  0            999 V2000
   -0.7135    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0216   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -0.2998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  CHG  1   1   1
M  ISO  1   4  18
M  END
> <DATABASE_ID>
DB15887

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluorocholine F-18

> <SYNONYMS>
(18F)Fluorocholine; 18F-FCH; Fluorocholine(18F); Fluourine-18 Fluoromethylcholine

> <SALTS>
Fluorocholine chloride F-18

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