627
  Mrv1909 07251917452D          

 11 11  0  0  0  0            999 V2000
    3.0792    1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    1.1879    0.0000 N   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
    3.7937   -0.0494    0.0000 O   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
  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  1  0  0  0  0
  7  8  2  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  2  9  1  0  0  0  0
  1  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02633

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=CC(=O)C(=C1)C(N)=O

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

> <INCHI_KEY>
KTLRWTOPTKGYQY-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.1506

> <EXACT_MASS>
152.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.701437263061488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

> <JCHEM_LOGP>
-0.5628999373333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.726987756581185

> <JCHEM_PKA_STRONGEST_BASIC>
-1.101877609805792

> <JCHEM_POLAR_SURFACE_AREA>
63.4

> <JCHEM_REFRACTIVITY>
40.807599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02633

> <NAME>
N1-methyl-4-pyridone-5-carboxamide

> <UNII>
VE4S15CI8D

$$$$