Mrv1652310211601192D          

 16 15  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    0.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -0.3157    0.0000 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  1   5   1
M  ISO  8   1   2   3   2   4   2  10   2  11   2  12   2  14   2  15   2
M  ISO  1  16   2
M  END
> <DATABASE_ID>
DB12628

> <DATABASE_NAME>
drugbank

> <SMILES>
[2H]C([2H])([2H])[N+](CCO)(C([2H])([2H])[2H])C([2H])([2H])[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1D3,2D3,3D3

> <INCHI_KEY>
OEYIOHPDSNJKLS-GQALSZNTSA-N

> <FORMULA>
C5H14NO

> <MOLECULAR_WEIGHT>
113.227

> <EXACT_MASS>
113.163481208

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.565614618192722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)tri(2H3)methylazanium

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.59

> <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>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)tri(2H3)methylazanium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12628

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Methyl-D9-choline

$$$$