440810
  -OEChem-10112120532D

 19 19  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1300    0.0000 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
> <PUBCHEM_COMPOUND_CID>
440810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADATBgAQCAANAAACIAqFWUACAAAAgAgAIAAEIAEgAABgIgAAAAAAAgAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-4-oxo-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-oxo-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-4-oxopyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-oxopyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-oxidanylidene-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-1-methyl-nicotinamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
KTLRWTOPTKGYQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
152.058577502

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.15

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

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

> <PUBCHEM_CACTVS_TPSA>
63.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.058577502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  7  8
5  6  8
5  8  8
7  9  8
8  9  8

$$$$
