15939
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    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
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
15939

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHAAAAAAADADBGgQ+gJMMEACgAjBnRACCgCAxAiAI2CA4ZJgIIGLAkZGEIAhggADIyAcQAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-(1-methyl-4-pyridin-1-iumyl)pyridin-1-ium

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

>  <PUBCHEM_IUPAC_NAME>
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2

>  <PUBCHEM_IUPAC_INCHIKEY>
INFDPOAKFNIJBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
186.115698

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2+2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C

>  <PUBCHEM_CACTVS_TPSA>
7.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.115698

>  <PUBCHEM_TOTAL_CHARGE>
2

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1  11  8
1  9  8
2  10  8
2  12  8
3  5  8
3  7  8
4  6  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8

$$$$
