
 CHEMBL125080

 98 98  0  0  0  0  0  0  0  0999 V2000
    0.4980    1.2692   -2.2972 C   0  0  0  0  0
    1.9959    1.1609   -2.0294 C   0  0  0  0  0
    2.6315    2.5472   -1.8717 C   0  0  0  0  0
    4.1345    2.4287   -1.5992 C   0  0  0  0  0
    4.7830    3.8110   -1.4585 C   0  0  0  0  0
    6.2842    3.6755   -1.1858 C   0  0  0  0  0
    6.9610    5.0470   -1.0839 C   0  0  0  0  0
    8.4615    4.8801   -0.8251 C   0  0  0  0  0
    9.1827    6.2315   -0.7902 C   0  0  0  0  0
   10.6846    6.0210   -0.5722 C   0  0  0  0  0
   11.4553    7.3437   -0.6279 C   0  0  0  0  0
   12.9581    7.0847   -0.4757 C   0  0  0  0  0
   13.7685    8.3760   -0.6209 C   0  0  0  0  0
   15.2691    8.0767   -0.5313 C   0  0  0  0  0
   16.0992    9.3468   -0.7351 C   0  0  0  0  0
   17.5959    9.0439   -0.6714 C   0  0  0  0  0
   18.2973   10.2466   -0.8821 O   0  0  0  0  0
   19.6877   10.0519   -0.7222 C   0  0  0  0  0
   20.3178   11.4157   -0.4512 C   0  0  0  0  0
   19.7468   12.0286    0.8216 C   0  0  0  0  0
   20.7838   13.0586    1.0472 C   0  0  0  0  0
   22.0324   12.2297    0.7912 C   0  0  0  0  0
   21.7300   11.3578   -0.2898 O   0  0  0  0  0
   23.2384   13.1424    0.5093 C   0  0  0  0  0
   23.4638   13.9313    1.6283 O   0  0  0  0  0
   23.3694   15.2904    1.6992 C   0  0  0  0  0
   23.2800   15.9341    0.6644 O   0  0  0  0  0
   23.3280   15.9350    2.9268 N   0  0  0  0  0
   23.1435   17.4069    2.9749 C   0  0  0  0  0
   21.7526   17.7981    3.5060 C   0  0  0  0  0
   21.6108   18.0241    4.8906 C   0  0  0  0  0
   20.3602   18.2893    5.4368 C   0  0  0  0  0
   19.2487   18.3453    4.6126 C   0  0  0  0  0
   19.4005   18.1596    3.2428 C   0  0  0  0  0
   20.6311   17.9024    2.6913 N   0  0  0  0  0
   20.6790   17.7778    1.2220 C   0  0  0  0  0
   20.0357   16.4842    0.7768 C   0  0  0  0  0
   23.4736   15.2504    4.1284 C   0  0  0  0  0
   23.4697   15.8687    5.1811 O   0  0  0  0  0
   23.6883   13.7582    4.2366 C   0  0  0  0  0
    0.4308   -1.3978    1.2788 I   0  0  0  0  0
    0.0663    0.2522   -2.4091 H   0  0  0  0  0
    0.3134    1.8395   -3.2323 H   0  0  0  0  0
   -0.0088    1.7798   -1.4509 H   0  0  0  0  0
    2.4741    0.6259   -2.8787 H   0  0  0  0  0
    2.1528    0.5693   -1.1015 H   0  0  0  0  0
    2.1467    3.0821   -1.0255 H   0  0  0  0  0
    2.4715    3.1317   -2.8045 H   0  0  0  0  0
    4.6167    1.8851   -2.4418 H   0  0  0  0  0
    4.2932    1.8497   -0.6629 H   0  0  0  0  0
    4.3053    4.3646   -0.6203 H   0  0  0  0  0
    4.6299    4.3830   -2.4001 H   0  0  0  0  0
    6.7531    3.1038   -2.0174 H   0  0  0  0  0
    6.4365    3.1153   -0.2370 H   0  0  0  0  0
    6.5044    5.6347   -0.2573 H   0  0  0  0  0
    6.8119    5.5957   -2.0400 H   0  0  0  0  0
    8.8993    4.2648   -1.6425 H   0  0  0  0  0
    8.6139    4.3503    0.1411 H   0  0  0  0  0
    8.7690    6.8654    0.0248 H   0  0  0  0  0
    9.0244    6.7479   -1.7626 H   0  0  0  0  0
   11.0701    5.3552   -1.3763 H   0  0  0  0  0
   10.8537    5.5283    0.4105 H   0  0  0  0  0
   11.1035    8.0254    0.1774 H   0  0  0  0  0
   11.2694    7.8255   -1.6130 H   0  0  0  0  0
   13.2803    6.3759   -1.2707 H   0  0  0  0  0
   13.1593    6.6241    0.5165 H   0  0  0  0  0
   13.4769    9.0952    0.1760 H   0  0  0  0  0
   13.5487    8.8307   -1.6121 H   0  0  0  0  0
   15.5416    7.3420   -1.3211 H   0  0  0  0  0
   15.4999    7.6356    0.4635 H   0  0  0  0  0
   15.8414   10.0893    0.0522 H   0  0  0  0  0
   15.8625    9.7866   -1.7294 H   0  0  0  0  0
   17.8535    8.3087   -1.4669 H   0  0  0  0  0
   17.8138    8.6247    0.3382 H   0  0  0  0  0
   20.1188    9.6257   -1.6536 H   0  0  0  0  0
   19.9328    9.3889    0.1422 H   0  0  0  0  0
   20.1100   12.0902   -1.3153 H   0  0  0  0  0
   19.7839   11.2965    1.6622 H   0  0  0  0  0
   18.7112   12.4238    0.7242 H   0  0  0  0  0
   20.6802   13.8114    0.2331 H   0  0  0  0  0
   20.7478   13.5483    2.0434 H   0  0  0  0  0
   22.2414   11.5945    1.6837 H   0  0  0  0  0
   23.0379   13.7523   -0.3995 H   0  0  0  0  0
   24.1391   12.5235    0.3175 H   0  0  0  0  0
   23.3709   17.9191    2.0225 H   0  0  0  0  0
   23.9363   17.8401    3.6233 H   0  0  0  0  0
   22.4624   17.9806    5.5531 H   0  0  0  0  0
   20.2536   18.4439    6.5017 H   0  0  0  0  0
   18.2697   18.5469    5.0303 H   0  0  0  0  0
   18.5210   18.2343    2.6129 H   0  0  0  0  0
   21.6992   17.7911    0.8174 H   0  0  0  0  0
   20.1680   18.6493    0.7526 H   0  0  0  0  0
   18.9711   16.4178    1.0833 H   0  0  0  0  0
   20.5994   15.6826    1.2786 H   0  0  0  0  0
   20.1120   16.3720   -0.3236 H   0  0  0  0  0
   22.8144   13.2053    3.8365 H   0  0  0  0  0
   23.8034   13.4612    5.3013 H   0  0  0  0  0
   24.6248   13.4653    3.7163 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2  3  1  0  0  0
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  7  8  1  0  0  0
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 40 98  1  0  0  0
M  CHG  2  35   1  41  -1
M  END

>  <Chemical Name>
CHEMBL125080

>  <PubChem CID>
14785949

>  <Formula>
C33H57IN2O5

>  <Molecular Weight>
688.732000

>  <IUPAC Name>
[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C33H57N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-25-38-27-31-22-23-32(40-31)28-39-33(37)35(29(3)36)26-30-21-18-19-24-34(30)5-2;/h18-19,21,24,31-32H,4-17,20,22-23,25-28H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
GJIZZCMLWHKNDZ-UHFFFAOYSA-M

