Mrv1718004061814092D          

 17 16  0  0  0  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
    5.3256   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1821    0.1650    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  2   2   1  16  -1
M  END
> <DATABASE_ID>
DB14006

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1

> <INCHI_KEY>
UDKCHVLMFQVBAA-UHFFFAOYSA-M

> <FORMULA>
C12H19NO4

> <MOLECULAR_WEIGHT>
241.287

> <EXACT_MASS>
241.131408096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
12.375902008425783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium 2-hydroxybenzoate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline salicylate [usan:inn:ban:jan]

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14006

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001576

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Choline salicylate

> <SYNONYMS>
Choline salicylate

> <PRODUCTS>
DayClear COUGH COLD AND FLU; DayClear SINUS PAIN AND PRESSURE; First Aid Shot Therapy Hangover Relief; First Aid Shot Therapy Pain Relief; First Aid Shot Therapy Pain relief; Kroger Cough Cold and Flu; Kroger NiteTime Cold and Flu; Kroger Sinus Pain and Pressure; Niteclear Cold and Flu Relief; Teejel Gel; Texaclear Congestion and Pain Sinus Relief; Texaclear Daytime Cough Cold/flu; Texaclear Night Time Cough Cold/flu; Texaclear PM Pain Reliever Sleep Aid; Texaclear Pain Reliever; TopCare Nighttime Cold and Flu Simple Relief; Topcare Cough Cold and Flu Simple Relief; Topcare Pain Reliever Simple Relief; Trilisate Tab; Vanapain; Vanapain PM

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