Mrv1909 08272001062D          

 15 14  0  0  0  0            999 V2000
   -2.4745   -1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -2.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.2200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    1.4751    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6051    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_ID>
DBSALT003018

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[NH2+]CC.OC1=C(C=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.C4H11N/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-4-2/h1-4,8H,(H,9,10);5H,3-4H2,1-2H3

> <INCHI_KEY>
JGMKRAUEFASZKH-UHFFFAOYSA-N

> <FORMULA>
C11H17NO3

> <MOLECULAR_WEIGHT>
211.261

> <EXACT_MASS>
211.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999938971941581

> <JCHEM_AVERAGE_POLARIZABILITY>
12.375902008425792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethylazanium 2-hydroxybenzoate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184691

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.1322

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003018

> <NAME>
Diethylamine salicylate

> <DRUG_DRUGBANK_ID>
DB00936

> <DRUG_NAME>
Salicylic acid

> <CAS_NUMBER>
4419-92-5

> <UNII>
5V7PT38BJU

$$$$