Mrv1718004231811482D          

 16 16  0  0  0  0            999 V2000
    1.1270   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002678

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.OC1=C2N=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO.H2O4S/c11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h1-6,11H;(H2,1,2,3,4)

> <INCHI_KEY>
MRUMAIRJPMUAPZ-UHFFFAOYSA-N

> <FORMULA>
C9H9NO5S

> <MOLECULAR_WEIGHT>
243.23

> <EXACT_MASS>
243.020143568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
14.866317188147832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinolin-8-ol; sulfuric acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.8273351496666665

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.357697226795183

> <JCHEM_PKA_STRONGEST_BASIC>
4.827847757000724

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
41.96020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8 hydroxyquinoline; sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002678

> <NAME>
8-Hydroxyquinoline sulfate

> <DRUG_DRUGBANK_ID>
DB11145

> <DRUG_NAME>
Oxyquinoline

> <CAS_NUMBER>
1130-05-8

$$$$