3085845
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  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
M  CHG  1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3085845

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAjBlgQugBMMEACoARV3VAAAgCQREiAAUAA4cAAAQEBAAQAUAAAABgDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3,5-dimethyl-1-pyrazin-1-iumyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N2O/c1-6-4-10(8(3)11)5-7(2)9-6/h4-5H,1-3H3/q+1

>  <PUBCHEM_IUPAC_INCHIKEY>
SRLOIFIDNDAVFM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
151.087138

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11N2O+

>  <PUBCHEM_MOLECULAR_WEIGHT>
151.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
33.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.087138

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  7  8
3  4  8
3  5  8
4  6  8
5  7  8

$$$$
