
 CHEMBL154856

 86 86  0  0  0  0  0  0  0  0999 V2000
   10.7929    9.3889  -11.1199 C   0  0  0  0  0
   10.3749   10.5194  -10.1949 C   0  0  0  0  0
   10.2110   10.0405   -8.7529 C   0  0  0  0  0
    9.8238   11.2027   -7.8366 C   0  0  0  0  0
    9.5441   10.7251   -6.4133 C   0  0  0  0  0
    9.1508   11.8725   -5.4791 C   0  0  0  0  0
   10.2641   12.8615   -5.1037 C   0  0  0  0  0
   11.6158   12.3060   -4.6306 C   0  0  0  0  0
   11.6622   11.7124   -3.2144 C   0  0  0  0  0
   10.8670   10.4218   -3.0810 C   0  0  0  0  0
   11.0745    9.6904   -1.7580 C   0  0  0  0  0
   10.1541    8.4653   -1.6605 C   0  0  0  0  0
   10.3780    7.4003   -2.7401 C   0  0  0  0  0
   11.7350    6.7047   -2.6098 C   0  0  0  0  0
   11.9337    5.7259   -3.6328 O   0  0  0  0  0
   11.4172    4.4756   -3.4458 C   0  0  0  0  0
   11.7907    3.5287   -4.4000 C   0  0  0  0  0
   11.2655    2.2313   -4.3650 C   0  0  0  0  0
   10.3423    1.8581   -3.3765 C   0  0  0  0  0
   10.0167    2.8047   -2.3965 C   0  0  0  0  0
   10.5462    4.0973   -2.4304 C   0  0  0  0  0
    9.7157    0.4810   -3.4385 C   0  0  0  0  0
    8.7132    0.2252   -2.4105 N   0  0  0  0  0
    7.4398    0.7684   -2.4906 C   0  0  0  0  0
    7.0492    1.3753   -3.4833 O   0  0  0  0  0
    6.5654    0.6789   -1.2771 C   0  0  0  0  0
    7.1780    0.7756   -0.0125 C   0  0  0  0  0
    6.4090    0.8352    1.1373 C   0  0  0  0  0
    5.0327    0.8162    1.0194 C   0  0  0  0  0
    4.4494    0.7293   -0.2363 C   0  0  0  0  0
    5.2001    0.6438   -1.3716 N   0  0  0  0  0
    4.4587    0.5407   -2.6599 C   0  0  0  0  0
    3.7486   -0.7983   -2.7678 C   0  0  0  0  0
   -0.1435    0.9132    3.8534 C   0  0  0  0  0
   -0.6784   -0.2253    3.3107 F   0  0  0  0  0
   -0.1944    0.7485    5.2112 F   0  0  0  0  0
   -1.0201    1.9220    3.5561 F   0  0  0  0  0
    1.6220    1.2593    3.2059 S   0  0  0  0  0
    2.5406    0.9950    4.3191 O   0  0  0  0  0
    1.8547    0.3490    2.0703 O   0  0  0  0  0
    1.6479    2.6625    2.7732 O   0  0  0  0  0
   10.0656    8.5713  -11.0968 H   0  0  0  0  0
   11.7705    8.9894  -10.8325 H   0  0  0  0  0
   10.8638    9.7519  -12.1501 H   0  0  0  0  0
    9.4285   10.9427  -10.5515 H   0  0  0  0  0
   11.1244   11.3179  -10.2402 H   0  0  0  0  0
   11.1473    9.5908   -8.4003 H   0  0  0  0  0
    9.4417    9.2597   -8.7109 H   0  0  0  0  0
    8.9279   11.6971   -8.2313 H   0  0  0  0  0
   10.6305   11.9440   -7.8341 H   0  0  0  0  0
   10.4062   10.1756   -6.0247 H   0  0  0  0  0
    8.7148   10.0065   -6.4395 H   0  0  0  0  0
    8.7020   11.4555   -4.5748 H   0  0  0  0  0
    8.3361   12.4420   -5.9455 H   0  0  0  0  0
    9.8743   13.5441   -4.3382 H   0  0  0  0  0
   10.4598   13.4861   -5.9846 H   0  0  0  0  0
   12.3254   13.1445   -4.6423 H   0  0  0  0  0
   12.0099   11.5833   -5.3535 H   0  0  0  0  0
   11.3100   12.4518   -2.4860 H   0  0  0  0  0
   12.7127   11.5066   -2.9712 H   0  0  0  0  0
   11.1408    9.7627   -3.9089 H   0  0  0  0  0
    9.8024   10.6417   -3.1546 H   0  0  0  0  0
   10.8420   10.3675   -0.9269 H   0  0  0  0  0
   12.1230    9.3972   -1.6423 H   0  0  0  0  0
    9.1115    8.8038   -1.7231 H   0  0  0  0  0
   10.2692    8.0084   -0.6705 H   0  0  0  0  0
   10.2715    7.8163   -3.7481 H   0  0  0  0  0
    9.5658    6.6690   -2.6695 H   0  0  0  0  0
   11.8919    6.2798   -1.6112 H   0  0  0  0  0
   12.5317    7.4423   -2.7522 H   0  0  0  0  0
   12.4851    3.8086   -5.1894 H   0  0  0  0  0
   11.5663    1.5257   -5.1370 H   0  0  0  0  0
    9.3166    2.5775   -1.6014 H   0  0  0  0  0
   10.2246    4.7897   -1.6608 H   0  0  0  0  0
   10.4987   -0.2753   -3.3135 H   0  0  0  0  0
    9.2444    0.3420   -4.4182 H   0  0  0  0  0
    9.0336   -0.2799   -1.5944 H   0  0  0  0  0
    8.2572    0.8617    0.0901 H   0  0  0  0  0
    6.8663    0.9282    2.1224 H   0  0  0  0  0
    4.4012    0.8830    1.9059 H   0  0  0  0  0
    3.3631    0.7291   -0.3341 H   0  0  0  0  0
    5.1034    0.6302   -3.5256 H   0  0  0  0  0
    3.7527    1.3777   -2.6896 H   0  0  0  0  0
    4.4659   -1.6241   -2.7318 H   0  0  0  0  0
    3.2089   -0.8567   -3.7192 H   0  0  0  0  0
    3.0218   -0.9441   -1.9644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 10 62  1  0  0  0
 11 12  1  0  0  0
 11 63  1  0  0  0
 11 64  1  0  0  0
 12 13  1  0  0  0
 12 65  1  0  0  0
 12 66  1  0  0  0
 13 14  1  0  0  0
 13 67  1  0  0  0
 13 68  1  0  0  0
 14 15  1  0  0  0
 14 69  1  0  0  0
 14 70  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 71  1  0  0  0
 18 19  2  0  0  0
 18 72  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 73  1  0  0  0
 21 74  1  0  0  0
 22 23  1  0  0  0
 22 75  1  0  0  0
 22 76  1  0  0  0
 23 24  1  0  0  0
 23 77  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 78  1  0  0  0
 28 29  2  0  0  0
 28 79  1  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 30 31  2  0  0  0
 30 81  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 82  1  0  0  0
 32 83  1  0  0  0
 33 84  1  0  0  0
 33 85  1  0  0  0
 33 86  1  0  0  0
 34 38  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 41  1  0  0  0
 38 40  2  0  0  0
 38 39  2  0  0  0
M  CHG  2  31   1  41  -1
M  END

>  <Chemical Name>
CHEMBL154856

>  <PubChem CID>
10461243

>  <Formula>
C30H45F3N2O5S

>  <Molecular Weight>
602.754000

>  <IUPAC Name>
1-ethyl-N-[(4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide;trifluoromethanesulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=CC=C(C=C1)CNC(=O)C2=CC=CC=[N+]2CC.C(F)(F)(F)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=CC=C(C=C1)CNC(=O)C2=CC=CC=[N+]2CC.C(F)(F)(F)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C29H44N2O2.CHF3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-17-24-33-27-21-19-26(20-22-27)25-30-29(32)28-18-15-16-23-31(28)4-2;2-1(3,4)8(5,6)7/h15-16,18-23H,3-14,17,24-25H2,1-2H3;(H,5,6,7)

>  <InChI Key>
KDIHXAYVYYUHKN-UHFFFAOYSA-N

