12243705
  -OEChem-05302104292D

 18 18  0     0  0  0  0  0  0999 V2000
    4.2690    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12243705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADAjBngQ+gJJIEACoAzV3VACCgCA1AiAI2CE4ZNgIIPrA1ZGEIYhggADIyccYAQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-methylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylnicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)

> <PUBCHEM_IUPAC_INCHIKEY>
JRYYVMDEUJQWRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
136.063662883

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
136.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=N1)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=N1)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
56

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.063662883

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  5  8
4  5  8
4  6  8
6  8  8
8  10  8

$$$$
