65592
  -OEChem-10061700173D

 21 22  0     0  0  0  0  0  0999 V2000
   -3.8397    0.4208    0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    2.3276    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.7122    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -0.6400   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.6527   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    0.7175   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    1.0137   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -1.3280   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -0.9387   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.0070   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -3.1050    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    0.0841    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.3814    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -2.1132   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -1.9615   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -3.7499    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -3.3579   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -3.3559    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -0.1285    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.2221    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    2.3622    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2C=CC=NC2=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3

> <INCHI_KEY>
JMOVFFLYGIQXMM-UHFFFAOYSA-N

> <FORMULA>
C10H8BrNO

> <MOLECULAR_WEIGHT>
238.084

> <EXACT_MASS>
236.978927

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.403465257800775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-5-methylquinolin-8-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.1095091643333332

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.842888621808817

> <JCHEM_PKA_STRONGEST_BASIC>
4.45978976253757

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
54.6242

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tilbroquinol

> <JCHEM_VEBER_RULE>
1

$$$$