Mrv1909 03032021492D          

  7  6  0  0  0  0            999 V2000
   -0.7251   -0.1875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.6375    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  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   7  11
M  END
> <DATABASE_ID>
DB09563

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
OEYIOHPDSNJKLS-BJUDXGSMSA-N

> <FORMULA>
C5H14NO

> <MOLECULAR_WEIGHT>
103.173

> <EXACT_MASS>
103.118424313

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005621747289248

> <JCHEM_AVERAGE_POLARIZABILITY>
12.565613058013373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2498844628033043

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.193999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09563

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Choline C-11

> <SYNONYMS>
(11)C-choline; Choline C11

> <PRODUCTS>
Choline C 11; Mic B12

$$$$