
 CHEMBL155003

 85 85  0  0  0  0  0  0  0  0999 V2000
    0.5995    1.3147   -0.5517 C   0  0  0  0  0
    2.0215    1.0909   -1.0603 C   0  0  0  0  0
    2.9064    2.3045   -0.7610 C   0  0  0  0  0
    4.3416    2.0967   -1.2661 C   0  0  0  0  0
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    6.6446    3.1895   -1.4249 C   0  0  0  0  0
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    8.8854    4.4497   -1.4880 C   0  0  0  0  0
    9.5171    5.7800   -1.0616 C   0  0  0  0  0
   11.0020    5.9243   -1.4182 C   0  0  0  0  0
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   16.0244   11.4122   -0.3350 C   0  0  0  0  0
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   20.6017   13.3617   -0.8849 O   0  0  0  0  0
   19.6902   15.0924    0.2298 N   0  0  0  0  0
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   21.7248   19.5238    0.7149 N   0  0  0  0  0
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   14.7783   13.1151    0.7361 O   0  0  0  0  0
   14.4534   14.3077    1.3609 C   0  0  0  0  0
    0.1346   -1.8065    2.2366 I   0  0  0  0  0
   -0.0233    0.4240   -0.7790 H   0  0  0  0  0
    0.1466    2.2006   -1.0470 H   0  0  0  0  0
    0.6022    1.4751    0.5475 H   0  0  0  0  0
    1.9883    0.9143   -2.1570 H   0  0  0  0  0
    2.4432    0.1897   -0.5639 H   0  0  0  0  0
    2.9262    2.4779    0.3378 H   0  0  0  0  0
    2.4712    3.2022   -1.2548 H   0  0  0  0  0
    4.3291    1.9305   -2.3655 H   0  0  0  0  0
    4.7843    1.2046   -0.7709 H   0  0  0  0  0
    5.1869    3.4925    0.1537 H   0  0  0  0  0
    4.7332    4.2172   -1.4385 H   0  0  0  0  0
    6.6662    3.0403   -2.5266 H   0  0  0  0  0
    7.1202    2.3138   -0.9311 H   0  0  0  0  0
    7.3601    4.6046    0.0414 H   0  0  0  0  0
    6.9076    5.3296   -1.5509 H   0  0  0  0  0
    8.9605    4.3309   -2.5907 H   0  0  0  0  0
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    9.4083    5.8833    0.0410 H   0  0  0  0  0
    8.9559    6.6076   -1.5516 H   0  0  0  0  0
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   11.5907    5.1219   -0.9213 H   0  0  0  0  0
   11.3073    7.3607    0.1709 H   0  0  0  0  0
   10.8565    8.0832   -1.4228 H   0  0  0  0  0
   13.1392    7.5624   -2.3057 H   0  0  0  0  0
   13.5894    6.8387   -0.7073 H   0  0  0  0  0
   13.0656    9.0212    0.4242 H   0  0  0  0  0
   12.6211    9.7430   -1.1705 H   0  0  0  0  0
   14.9545    9.4245   -1.9722 H   0  0  0  0  0
   15.4012    8.6934   -0.3654 H   0  0  0  0  0
   17.1002   14.4647    0.6799 H   0  0  0  0  0
   19.2859   11.3168   -1.2802 H   0  0  0  0  0
   17.2827    9.9458   -1.3176 H   0  0  0  0  0
   18.8731   15.4581    0.7173 H   0  0  0  0  0
   22.4362   17.9554   -0.5241 H   0  0  0  0  0
   20.8278   20.9356    2.0345 H   0  0  0  0  0
   19.1768   19.3339    2.9159 H   0  0  0  0  0
   19.1150   17.0396    2.0830 H   0  0  0  0  0
   23.6150   19.9849   -0.1418 H   0  0  0  0  0
   22.9539   21.2470    0.9379 H   0  0  0  0  0
   21.1202   21.7228   -0.7317 H   0  0  0  0  0
   21.7773   20.4355   -1.8133 H   0  0  0  0  0
   23.2722   22.9902   -0.9379 H   0  0  0  0  0
   22.5121   22.6860   -2.5468 H   0  0  0  0  0
   23.9258   21.6944   -2.0233 H   0  0  0  0  0
   14.0436   14.0839    2.3665 H   0  0  0  0  0
   13.6666   14.8197    0.7698 H   0  0  0  0  0
   15.2913   15.0116    1.4925 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  29   1  38  -1
M  END

>  <Chemical Name>
CHEMBL155003

>  <PubChem CID>
10032050

>  <Formula>
C31H47IN2O4

>  <Molecular Weight>
638.631000

>  <IUPAC Name>
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)NC(=O)C2=C[N+](=CC=C2)CCC)OC.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)NC(=O)C2=C[N+](=CC=C2)CCC)OC.[I-]

>  <InChI Std. ID>
InChI=1S/C31H46N2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-37-28-20-19-26(24-29(28)36-3)30(34)32-31(35)27-18-17-22-33(25-27)21-5-2;/h17-20,22,24-25H,4-16,21,23H2,1-3H3;1H

>  <InChI Key>
KIRKUINZBSOABQ-UHFFFAOYSA-N

