936
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    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  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
936

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADADBmgQ8gJJIEACoAjF3VACCgCA1AiAI2CE4ZNgIIPrA1ZGEIYhggADIycYYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_NAME>
pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-3-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
DFPAKSUCGFBDDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
122.048013

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.12

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

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

>  <PUBCHEM_CACTVS_TPSA>
56

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.048013

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  6  8
2  9  8
4  5  8
4  6  8
5  7  8
7  9  8

$$$$
