1923
  -OEChem-04241813523D

 18 19  0     0  0  0  0  0  0999 V2000
   -1.6200    2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.9085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.4730   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -2.9147    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -2.3595    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.2553    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -2.1556    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.6422    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.7637    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    2.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC2=C1N=CC=C2

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

> <INCHI_KEY>
MCJGNVYPOGVAJF-UHFFFAOYSA-N

> <FORMULA>
C9H7NO

> <MOLECULAR_WEIGHT>
145.158

> <EXACT_MASS>
145.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.866872454340452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinolin-8-ol

> <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

> <JCHEM_VEBER_RULE>
1

$$$$