936
  -OEChem-07251913343D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.3940    1.1116   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -1.2284   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -1.1814    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.0397    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.2273    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -1.1510   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.1886    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.0472    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -0.0535   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    2.1930    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -2.1309   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    2.1016    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.1381   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -2.0884    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -1.2053   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
DFPAKSUCGFBDDF-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.1246

> <EXACT_MASS>
122.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.711267443233845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboxamide

> <JCHEM_LOGP>
-0.3937863166666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.385761887715242

> <JCHEM_PKA_STRONGEST_BASIC>
3.634895404358332

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
32.979499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

$$$$