2453
  -OEChem-10061700243D

 18 19  0     0  0  0  0  0  0999 V2000
    0.1972   -3.4826    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.4056    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    2.3416   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.7590    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -0.5994   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    0.7531   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.0140   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.3160   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.1531    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.4444    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -0.0461    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.2934    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13536

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C2N=CC=CC2=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
ZDASUJMDVPTNTF-UHFFFAOYSA-N

> <FORMULA>
C9H5Br2NO

> <MOLECULAR_WEIGHT>
302.95

> <EXACT_MASS>
300.873789081

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42461569706237473

> <JCHEM_AVERAGE_POLARIZABILITY>
21.700332101183335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dibromoquinolin-8-ol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.364840400333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.13522667180072

> <JCHEM_PKA_STRONGEST_BASIC>
3.307854889486033

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
57.2058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$