Mrv1718004231811542D          

 12 12  0  0  0  0            999 V2000
   -2.6760    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    1.5864    0.0000 Cl  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  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  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
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002677

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC1=C2N=CC=CC2=CC=C1

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

> <INCHI_KEY>
GXBJNMSTHMBPPE-UHFFFAOYSA-N

> <FORMULA>
C9H8ClNO

> <MOLECULAR_WEIGHT>
181.62

> <EXACT_MASS>
181.0294416

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.866537206549092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinolin-8-ol hydrochloride

> <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>
41.9602

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8 hydroxyquinoline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002677

> <NAME>
8-Hydroxyquinoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB11145

> <DRUG_NAME>
Oxyquinoline

> <CAS_NUMBER>
16862-11-6

$$$$