1808
  -OEChem-10051719433D

 15 15  0     0  0  0  0  0  0999 V2000
    3.2014   -1.5766    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.6276    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.8916    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    0.5479   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    0.0446   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.8581   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.3970    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -0.3877   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -0.4151   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    0.9840    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -1.9292   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    2.1843    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    1.4159    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    1.5497   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.2541    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=CN=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)

> <INCHI_KEY>
YOQRXZIMSKLRCY-UHFFFAOYSA-N

> <FORMULA>
C6H5BrN2O

> <MOLECULAR_WEIGHT>
201.021

> <EXACT_MASS>
199.958525439

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.3999375541819e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
15.105737157756446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromopyridine-3-carboxamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.3749663086666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.069143674768661

> <JCHEM_PKA_STRONGEST_BASIC>
1.9666806054312438

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
40.6023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$