Mrv1718004231811502D          

 21 22  0  0  0  0            999 V2000
   -1.7162   -1.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    1.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    1.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 19  2  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002679

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1O.OC1=CC=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO.C7H6O3/c11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-4-2-1-3-5(6)7(9)10/h1-6,11H;1-4,8H,(H,9,10)

> <INCHI_KEY>
GOEKBPHGLUYFOX-UHFFFAOYSA-N

> <FORMULA>
C16H13NO4

> <MOLECULAR_WEIGHT>
283.283

> <EXACT_MASS>
283.084457903

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
14.866542030992722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxybenzoic acid; quinolin-8-ol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.8273351496666665

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.357697226795183

> <JCHEM_PKA_STRONGEST_BASIC>
4.827847757000724

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
41.9602

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8 hydroxyquinoline; salicyclic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002679

> <NAME>
8-Hydroxyquinoline salicylate

> <DRUG_DRUGBANK_ID>
DB11145

> <DRUG_NAME>
Oxyquinoline

> <CAS_NUMBER>
2439-07-8

> <UNII>
98Z1AMM4PS

$$$$