627
  Mrv1909 07251917472D          

 11 11  0  0  0  0            999 V2000
    3.0792    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   -1.2869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5245    0.0000 O   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  1  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
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02634

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=CC1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

> <INCHI_KEY>
JLQSXXWTCJPCBC-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.1506

> <EXACT_MASS>
152.05857751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.712395231777151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

> <JCHEM_LOGP>
-1.1313507759999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.931644734638628

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3324703046859154

> <JCHEM_POLAR_SURFACE_AREA>
63.4

> <JCHEM_REFRACTIVITY>
40.763400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02634

> <NAME>
N1-methyl-2-pyridone-5-carboxamide

> <UNII>
68139USC7W

$$$$