
 CHEMBL421843

 96 96  0  0  0  0  0  0  0  0999 V2000
    0.8269    1.0143    3.3795 C   0  0  0  0  0
    2.3017    0.8931    3.0084 C   0  0  0  0  0
    2.9770    2.2689    2.9459 C   0  0  0  0  0
    4.4558    2.1304    2.5653 C   0  0  0  0  0
    5.1486    3.4972    2.4926 C   0  0  0  0  0
    6.6220    3.3340    2.0992 C   0  0  0  0  0
    7.3360    4.6882    2.0064 C   0  0  0  0  0
    8.8028    4.4970    1.5997 C   0  0  0  0  0
    9.5335    5.8400    1.4849 C   0  0  0  0  0
   10.9920    5.6371    1.0704 C   0  0  0  0  0
   11.6162    6.8977    0.9697 O   0  0  0  0  0
   12.9639    6.7317    0.5831 C   0  0  0  0  0
   13.6060    8.1120    0.4785 C   0  0  0  0  0
   15.0826    8.0327    0.0699 C   0  0  0  0  0
   15.6730    9.4431   -0.0122 C   0  0  0  0  0
   17.1557    9.4314   -0.3988 C   0  0  0  0  0
   17.6829   10.8641   -0.4607 C   0  0  0  0  0
   19.0532   10.8521   -0.7983 O   0  0  0  0  0
   19.5414   12.1785   -0.8803 C   0  0  0  0  0
   19.9734   12.7022    0.4926 C   0  0  0  0  0
   20.9865   13.7348    0.0848 C   0  0  0  0  0
   21.6775   12.9393   -1.0174 C   0  0  0  0  0
   20.6835   12.2163   -1.7189 O   0  0  0  0  0
   20.3570   15.0467   -0.4700 C   0  0  0  0  0
   19.7364   15.8259    0.4984 O   0  0  0  0  0
   20.4107   16.5258    1.4457 C   0  0  0  0  0
   21.5840   16.2424    1.6322 O   0  0  0  0  0
   19.8351   17.6219    2.0944 N   0  0  0  0  0
   20.6533   18.5585    2.9154 C   0  0  0  0  0
   22.1368   18.2474    3.0617 C   0  0  0  0  0
   23.0023   18.6495    2.0272 C   0  0  0  0  0
   24.3532   18.3275    2.0871 C   0  0  0  0  0
   24.8422   17.6113    3.1722 C   0  0  0  0  0
   23.9734   17.2273    4.1924 C   0  0  0  0  0
   22.6393   17.5381    4.1376 N   0  0  0  0  0
   21.7823   17.0711    5.2436 C   0  0  0  0  0
   21.7893   18.0913    6.3780 C   0  0  0  0  0
   18.4855   17.9405    1.9874 C   0  0  0  0  0
   18.0882   18.9972    2.4618 O   0  0  0  0  0
   17.4098   17.0590    1.3804 C   0  0  0  0  0
   -1.4603    4.6211    2.8030 I   0  0  0  0  0
    0.3691    0.0032    3.4167 H   0  0  0  0  0
    0.2871    1.6205    2.6215 H   0  0  0  0  0
    0.7169    1.4916    4.3765 H   0  0  0  0  0
    2.3804    0.3930    2.0183 H   0  0  0  0  0
    2.8117    0.2610    3.7680 H   0  0  0  0  0
    2.8962    2.7645    3.9385 H   0  0  0  0  0
    2.4596    2.8980    2.1882 H   0  0  0  0  0
    4.5300    1.6312    1.5737 H   0  0  0  0  0
    4.9711    1.4988    3.3224 H   0  0  0  0  0
    5.0834    3.9986    3.4835 H   0  0  0  0  0
    4.6342    4.1301    1.7362 H   0  0  0  0  0
    6.6793    2.8259    1.1110 H   0  0  0  0  0
    7.1352    2.7009    2.8565 H   0  0  0  0  0
    7.2887    5.2005    2.9927 H   0  0  0  0  0
    6.8241    5.3218    1.2488 H   0  0  0  0  0
    8.8432    3.9774    0.6168 H   0  0  0  0  0
    9.3144    3.8654    2.3593 H   0  0  0  0  0
    9.5028    6.3658    2.4646 H   0  0  0  0  0
    9.0260    6.4736    0.7244 H   0  0  0  0  0
   11.0053    5.1165    0.0850 H   0  0  0  0  0
   11.4929    5.0143    1.8471 H   0  0  0  0  0
   13.0303    6.2391   -0.4144 H   0  0  0  0  0
   13.5218    6.1434    1.3478 H   0  0  0  0  0
   13.5257    8.6178    1.4663 H   0  0  0  0  0
   13.0467    8.7113   -0.2737 H   0  0  0  0  0
   15.1716    7.5340   -0.9206 H   0  0  0  0  0
   15.6453    7.4387    0.8234 H   0  0  0  0  0
   15.5652    9.9375    0.9788 H   0  0  0  0  0
   15.1049   10.0299   -0.7677 H   0  0  0  0  0
   17.2840    8.9478   -1.3925 H   0  0  0  0  0
   17.7360    8.8576    0.3567 H   0  0  0  0  0
   17.5372   11.3316    0.5394 H   0  0  0  0  0
   17.0932   11.4077   -1.2349 H   0  0  0  0  0
   18.8010   12.8640   -1.3530 H   0  0  0  0  0
   20.5220   11.8834    1.0161 H   0  0  0  0  0
   19.1574   13.0527    1.1593 H   0  0  0  0  0
   21.6988   13.9885    0.8947 H   0  0  0  0  0
   22.2759   13.5946   -1.6861 H   0  0  0  0  0
   22.3647   12.1911   -0.5607 H   0  0  0  0  0
   19.6240   14.8473   -1.2731 H   0  0  0  0  0
   21.1529   15.6609   -0.9468 H   0  0  0  0  0
   20.1955   18.6731    3.9176 H   0  0  0  0  0
   20.5760   19.5843    2.4881 H   0  0  0  0  0
   22.6215   19.1943    1.1710 H   0  0  0  0  0
   25.0196   18.6245    1.2877 H   0  0  0  0  0
   25.8902   17.3477    3.2228 H   0  0  0  0  0
   24.3698   16.6636    5.0288 H   0  0  0  0  0
   22.1466   16.0918    5.6246 H   0  0  0  0  0
   20.7469   16.8605    4.9071 H   0  0  0  0  0
   21.4008   19.0683    6.0201 H   0  0  0  0  0
   22.8244   18.2335    6.7542 H   0  0  0  0  0
   21.1496   17.7338    7.2111 H   0  0  0  0  0
   17.6561   16.0186    1.1359 H   0  0  0  0  0
   16.9744   17.5601    0.4915 H   0  0  0  0  0
   16.6038   16.9514    2.1381 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
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  2 46  1  0  0  0
  3  4  1  0  0  0
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  4 50  1  0  0  0
  5  6  1  0  0  0
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  6  7  1  0  0  0
  6 53  1  0  0  0
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  7  8  1  0  0  0
  7 55  1  0  0  0
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  8  9  1  0  0  0
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  9 60  1  0  0  0
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 31 32  1  0  0  0
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 38 40  1  0  0  0
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 40 96  1  0  0  0
M  CHG  2  35   1  41  -1
M  END

>  <Chemical Name>
CHEMBL421843

>  <PubChem CID>
15123185

>  <Formula>
C32H55IN2O6

>  <Molecular Weight>
690.704000

>  <IUPAC Name>
[5-(6-decoxyhexoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCOCCCCCCOC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCOCCCCCCOC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C32H55N2O6.HI/c1-4-6-7-8-9-10-11-16-21-37-22-17-12-13-18-23-38-31-24-29(26-39-31)27-40-32(36)34(28(3)35)25-30-19-14-15-20-33(30)5-2;/h14-15,19-20,29,31H,4-13,16-18,21-27H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
ASZKTDCAKZHWMI-UHFFFAOYSA-M

