
 CHEMBL157447

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.3096    0.3644   -0.1335 C   0  0  0  0  0
    2.7693    0.2344   -0.1584 N   0  0  0  0  0
    3.5557    1.3359    0.0071 C   0  0  0  0  0
    4.9393    1.2192   -0.0123 C   0  0  0  0  0
    5.5271   -0.0281   -0.2008 C   0  0  0  0  0
    4.7289   -1.1819   -0.3756 C   0  0  0  0  0
    3.3225   -1.0019   -0.3473 C   0  0  0  0  0
    5.3517   -2.5533   -0.5840 C   0  0  0  0  0
    6.7507   -2.7576   -0.4692 C   0  0  0  0  0
    7.2918   -3.9909   -0.6571 N   0  0  0  0  0
    6.5320   -5.0709   -0.9618 C   0  0  0  0  0
    5.1546   -4.9358   -1.0894 C   0  0  0  0  0
    4.5633   -3.6870   -0.9020 C   0  0  0  0  0
    7.2919   -6.6325   -1.1938 Cl  0  0  0  0  0
   -0.0955   -3.5659   -0.0444 I   0  0  0  0  0
    0.9892    1.4167    0.0264 H   0  0  0  0  0
    0.8919   -0.2526    0.6905 H   0  0  0  0  0
    0.8849    0.0162   -1.0992 H   0  0  0  0  0
    3.1129    2.3136    0.1557 H   0  0  0  0  0
    5.5589    2.0973    0.1180 H   0  0  0  0  0
    6.6016   -0.0622   -0.2145 H   0  0  0  0  0
    2.6547   -1.8363   -0.4656 H   0  0  0  0  0
    7.4249   -1.9585   -0.2218 H   0  0  0  0  0
    4.5418   -5.7942   -1.3346 H   0  0  0  0  0
    3.4958   -3.6339   -1.0189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
M  CHG  2   2   1  15  -1
M  END

>  <Chemical Name>
CHEMBL157447

>  <PubChem CID>
10854065

>  <Formula>
C11H10ClIN2

>  <Molecular Weight>
332.569000

>  <IUPAC Name>
2-chloro-5-(1-methylpyridin-1-ium-3-yl)pyridine;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C[N+]1=CC=CC(=C1)C2=CN=C(C=C2)Cl.[I-]

>  <Isomeric SMILES>
C[N+]1=CC=CC(=C1)C2=CN=C(C=C2)Cl.[I-]

>  <InChI Std. ID>
InChI=1S/C11H10ClN2.HI/c1-14-6-2-3-10(8-14)9-4-5-11(12)13-7-9;/h2-8H,1H3;1H/q+1;/p-1

>  <InChI Key>
BETRBIBSIPQGEP-UHFFFAOYSA-M

