
 CHEMBL2064266

 55 56  0  0  0  0  0  0  0  0999 V2000
    1.9209   -1.5670    0.1087 C   0  0  0  0  0
    3.4220   -1.3264    0.1496 C   0  0  0  0  0
    3.7490    0.1655    0.0978 C   0  0  0  0  0
    5.2590    0.4117    0.1231 C   0  0  0  0  0
    5.5690    1.9085    0.0907 C   0  0  0  0  0
    7.0753    2.1790    0.0881 C   0  0  0  0  0
    7.3546    3.6825    0.0653 C   0  0  0  0  0
    8.8528    3.9876    0.0377 C   0  0  0  0  0
    9.0948    5.4983    0.0232 C   0  0  0  0  0
   10.5884    5.8364    0.0080 C   0  0  0  0  0
   10.8146    7.3338    0.0360 C   0  0  0  0  0
   10.8847    8.0612   -1.1520 C   0  0  0  0  0
   10.8592    7.5390   -2.5507 C   0  0  0  0  0
   10.5777    8.8058   -3.3488 C   0  0  0  0  0
   11.1394    9.9436   -2.5086 C   0  0  0  0  0
   11.0701    9.3973   -1.1470 N   0  0  0  0  0
   11.1811   10.1179   -0.0133 C   0  0  0  0  0
   11.0993    9.4385    1.2080 C   0  0  0  0  0
   10.9172    8.0479    1.2456 C   0  0  0  0  0
   10.8606    7.3619    2.5877 C   0  0  0  0  0
   11.3691   11.6028   -0.0662 C   0  0  0  0  0
    1.7073   -2.6392    0.1549 H   0  0  0  0  0
    1.4862   -1.1735   -0.8156 H   0  0  0  0  0
    1.4228   -1.0842    0.9553 H   0  0  0  0  0
    3.8923   -1.8413   -0.6962 H   0  0  0  0  0
    3.8322   -1.7654    1.0664 H   0  0  0  0  0
    3.2792    0.6728    0.9495 H   0  0  0  0  0
    3.3219    0.6031   -0.8131 H   0  0  0  0  0
    5.7264   -0.0811   -0.7376 H   0  0  0  0  0
    5.6911   -0.0341    1.0270 H   0  0  0  0  0
    5.1115    2.3949    0.9611 H   0  0  0  0  0
    5.1170    2.3567   -0.8028 H   0  0  0  0  0
    7.5338    1.7039   -0.7876 H   0  0  0  0  0
    7.5334    1.7314    0.9783 H   0  0  0  0  0
    6.9029    4.1491    0.9494 H   0  0  0  0  0
    6.8754    4.1298   -0.8143 H   0  0  0  0  0
    9.3077    3.5321   -0.8499 H   0  0  0  0  0
    9.3365    3.5442    0.9162 H   0  0  0  0  0
    8.6168    5.9491    0.9016 H   0  0  0  0  0
    8.6050    5.9379   -0.8549 H   0  0  0  0  0
   11.0621    5.4052   -0.8824 H   0  0  0  0  0
   11.0957    5.3611    0.8553 H   0  0  0  0  0
   10.0782    6.7921   -2.7151 H   0  0  0  0  0
   11.8358    7.1172   -2.8077 H   0  0  0  0  0
    9.4925    8.9373   -3.4507 H   0  0  0  0  0
   10.9990    8.7754   -4.3578 H   0  0  0  0  0
   10.5356   10.8505   -2.5838 H   0  0  0  0  0
   12.1937   10.1424   -2.7236 H   0  0  0  0  0
   11.1819    9.9982    2.1397 H   0  0  0  0  0
   10.9003    8.0848    3.4096 H   0  0  0  0  0
   11.7138    6.6863    2.7028 H   0  0  0  0  0
    9.9286    6.8003    2.6960 H   0  0  0  0  0
   11.5600   12.0180    0.9284 H   0  0  0  0  0
   10.4689   12.0796   -0.4647 H   0  0  0  0  0
   12.2236   11.8549   -0.7008 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
M  CHG  1  16   1
M  END

>  <Chemical Name>
CHEMBL2064266

>  <PubChem CID>
70690766

>  <Formula>
C20H34N+

>  <Molecular Weight>
288.499000

>  <IUPAC Name>
8-decyl-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
0

>  <Canonical SMILES>
CCCCCCCCCCC1=C2CCC[N+]2=C(C=C1C)C

>  <Isomeric SMILES>
CCCCCCCCCCC1=C2CCC[N+]2=C(C=C1C)C

>  <InChI Std. ID>
InChI=1S/C20H34N/c1-4-5-6-7-8-9-10-11-13-19-17(2)16-18(3)21-15-12-14-20(19)21/h16H,4-15H2,1-3H3/q+1

>  <InChI Key>
ATHMHEARKLAHSF-UHFFFAOYSA-N

