Mrv1652306261704522D          

 15 15  0  0  0  0            999 V2000
   -0.8958   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13860

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=CN=C1.OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.C3H4N2/c8-6-4-2-1-3-5(6)7(9)10;1-2-5-3-4-1/h1-4,8H,(H,9,10);1-3H,(H,4,5)

> <INCHI_KEY>
XCHHJFVNQPPLJK-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O3

> <MOLECULAR_WEIGHT>
206.201

> <EXACT_MASS>
206.06914219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
12.820220670908594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-imidazole; 2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazole; salicylic

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imidazole salicylate

> <SYNONYMS>
Imidazole salicylate; Imidazole-2-hydroxybenzoate; Imidazoli salicylas; Imidazolsalicylat; Salicilato de imidazol

$$$$