70702454
  -OEChem-05231306252D

 25 25  0     0  0  0  0  0  0999 V2000
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAEAAAADAiBngIyhJIYFACgAyRiRACCiCAhICAgmCA0TJoMJuLEsZuEMChkwBHI6AeQUAEOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-3,5,6-trimethyl-1-oxido-pyridin-1-ium

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-3,5,6-trimethyl-1-oxidopyridin-1-ium

> <PUBCHEM_IUPAC_NAME>
2-methoxy-3,5,6-trimethyl-1-oxidopyridin-1-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-3,5,6-trimethyl-1-oxidanidyl-pyridin-1-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-3,5,6-trimethyl-1-oxido-pyridin-1-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2/c1-6-5-7(2)9(12-4)10(11)8(6)3/h5H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RUJPTHIGNGANLB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
167.094629

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
167.20502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C([N+](=C1C)[O-])OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C([N+](=C1C)[O-])OC)C

> <PUBCHEM_CACTVS_TPSA>
34.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.094629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3  5  8
3  8  8
4  5  8
4  7  8
6  7  8
6  8  8

$$$$