Mrv1652312081619472D          

 17 15  0  0  1  0            999 V2000
    1.2964   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4714    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4932   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7788    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4932   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    1.0312    0.0000 O   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  1  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  1  0  0  0
M  CHG  2   2   1  12  -1
M  END
> <DATABASE_ID>
DBSALT001542

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCO.O[C@H]([C@@H](O)C([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t;1-,2-/m.1/s1

> <INCHI_KEY>
QWJSAWXRUVVRLH-LREBCSMRSA-M

> <FORMULA>
C9H19NO7

> <MOLECULAR_WEIGHT>
253.251

> <EXACT_MASS>
253.116151956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
11.2617467211087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
117.89000000000001

> <JCHEM_REFRACTIVITY>
37.05049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tartrate(1-); choline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001542

> <NAME>
Choline bitartrate

> <DRUG_DRUGBANK_ID>
DB00122

> <DRUG_NAME>
Choline

> <CAS_NUMBER>
87-67-2

> <UNII>
6K2W7T9V6Y

$$$$