2817
  -OEChem-11242012593D

 18 19  0     0  0  0  0  0  0999 V2000
   -1.7317   -2.7995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    2.9232   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.1080    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.7064   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    1.5802    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.6241   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    1.1601    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    0.1897    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -2.6982   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.8835    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -0.5073    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.5994    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    3.4086   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CTQMJYWDVABFRZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$