Mrv1909 12082014592D          

  9  7  0  0  0  0            999 V2000
   -0.3570    0.5311    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -1.2499    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
M  CHG  2   1   1   9  -1
M  ISO  1   3  18
M  END
> <DATABASE_ID>
DBSALT003117

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].C[N+](C)(C[18F])CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13FNO.ClH/c1-7(2,5-6)3-4-8;/h8H,3-5H2,1-2H3;1H/q+1;/p-1/i6-1;

> <INCHI_KEY>
QJEHIIJVWXGJAB-ZZCPHWBCSA-M

> <FORMULA>
C5H13ClFNO

> <MOLECULAR_WEIGHT>
156.62

> <EXACT_MASS>
156.0695044

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005598635173587

> <JCHEM_AVERAGE_POLARIZABILITY>
12.675597815512399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(¹⁸F)fluoromethyl](2-hydroxyethyl)dimethylazanium chloride

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-4.481939383471746

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964621358075581

> <JCHEM_PKA_STRONGEST_BASIC>
-3.25167461797774

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.914899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorocholine F-18 chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003117

> <NAME>
Fluorocholine chloride F-18

> <DRUG_DRUGBANK_ID>
DB15887

> <DRUG_NAME>
Fluorocholine F-18

> <CAS_NUMBER>
371173-14-7

> <UNII>
7DKH3NEJ7F

$$$$