Mrv1909 11242017592D          

 12 13  0  0  0  0            999 V2000
    0.0001   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.6499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15933

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(Cl)C2=CC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H

> <INCHI_KEY>
CTQMJYWDVABFRZ-UHFFFAOYSA-N

> <FORMULA>
C9H6ClNO

> <MOLECULAR_WEIGHT>
179.6

> <EXACT_MASS>
179.0137915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999902641718303

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02869640622686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloroquinolin-8-ol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4313798259999997

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.374455632158877

> <JCHEM_PKA_STRONGEST_BASIC>
4.01160370199652

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
46.76500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-8-hydroxyquinoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cloxyquin

> <SYNONYMS>
5-Chloro-8-hydroxyquinoline; Cloxiquina; Cloxiquine; Cloxiquinum; Cloxyquin

$$$$