627
  Mrv1909 07251917342D          

  9  9  0  0  0  0            999 V2000
    3.0793    1.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02629

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02629

> <NAME>
Niacinamide

$$$$