440810
  -OEChem-07251913453D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.1984   -2.0898    0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    2.0177   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5548   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.1223    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.1902   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.9963   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -0.8140   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.2841    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.7449   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    1.4989    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    0.7973   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    2.0784   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -1.0971   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -2.8062   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    2.4171   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    1.0771   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    1.7643    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.1936    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -1.1273    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02633

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$