Mrv1572010281518462D          

  8  6  0  0  0  0            999 V2000
   -0.7251   -0.1949    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.6448    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  ISO  1   8  11
M  END
> <DATABASE_ID>
DB09277

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].C[N+](C)([11CH3])CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i1-1;

> <INCHI_KEY>
SGMZJAMFUVOLNK-ULWFUOSBSA-M

> <FORMULA>
C5H14ClNO

> <MOLECULAR_WEIGHT>
138.62

> <EXACT_MASS>
138.0878256

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
12.565613058013373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)((¹¹C)methyl)dimethylazanium chloride

> <ALOGPS_LOGP>
-4.00

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.249884462803304

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.193999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)((¹¹C)methyl)dimethylazanium chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09277

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Choline C 11

> <SYNONYMS>
11C-choline; 11C-choline chloride

$$$$