457
  -OEChem-05302104122D

 19 19  0     0  0  0  0  0  0999 V2000
    2.0000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADADBmgQ+gJNMEACoAjF3VACCgCA1AiAI2CE4ZNgIIPrA1ZGEIYhggADIycYYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylpyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-pyridin-1-iumcarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methylpyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-methylpyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylpyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylpyridin-1-ium-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
LDHMAVIPBRSVRG-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
137.071487915

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
137.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=CC(=C1)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=CC(=C1)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.071487915

> <PUBCHEM_TOTAL_CHARGE>
1

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

$$$$
