Mrv1718004231811522D          

 24 24  0  0  0  0            999 V2000
    1.9127    0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002680

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO.C6H8O7/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,11H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
GTOQWWQKBBZILU-UHFFFAOYSA-N

> <FORMULA>
C15H15NO8

> <MOLECULAR_WEIGHT>
337.284

> <EXACT_MASS>
337.079766447

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
15.426183046868516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; quinolin-8-ol

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.623900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8 hydroxyquinoline; citric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002680

> <NAME>
8-Hydroxyquinoline citrate

> <DRUG_DRUGBANK_ID>
DB11145

> <DRUG_NAME>
Oxyquinoline

> <CAS_NUMBER>
134-30-5

> <UNII>
K522O2O40B

$$$$