Mrv1652306021704572D          

 12 11  0  0  0  0            999 V2000
   -0.1628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.0048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5466    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -1.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.1069    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   6  -1  12   1
M  END
> <DATABASE_ID>
DBSALT002415

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].NC1=CC=C(C([O-])=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3.K/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1

> <INCHI_KEY>
PRZJIMSXCLZGLT-UHFFFAOYSA-M

> <FORMULA>
C7H6KNO3

> <MOLECULAR_WEIGHT>
191.227

> <EXACT_MASS>
190.99847455

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.843460402416909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 4-amino-2-hydroxybenzoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.82507511626819

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.223689649295505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675350131493757

> <JCHEM_PKA_STRONGEST_BASIC>
2.1883174763812283

> <JCHEM_POLAR_SURFACE_AREA>
86.38

> <JCHEM_REFRACTIVITY>
50.832600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium p aminosalicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002415

> <NAME>
Potassium aminosalicylate

> <DRUG_DRUGBANK_ID>
DB00233

> <DRUG_NAME>
Aminosalicylic acid

> <CAS_NUMBER>
133-09-5

> <UNII>
7N21461LKD

$$$$