
 CHEMBL338519

 97 97  0  0  0  0  0  0  0  0999 V2000
    1.1087   -0.6418   -2.4527 C   0  0  0  0  0
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   12.8405    7.1188   -1.4674 H   0  0  0  0  0
   12.7634    6.5622    0.2515 H   0  0  0  0  0
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   12.3756    9.4741   -0.7006 H   0  0  0  0  0
   14.7270    8.7033   -0.8875 H   0  0  0  0  0
   14.6967    8.1040    0.8174 H   0  0  0  0  0
   14.2720   10.4287    1.6500 H   0  0  0  0  0
   14.2249   11.0291   -0.0568 H   0  0  0  0  0
   16.5172   10.2460   -0.4266 H   0  0  0  0  0
   16.6670    9.6916    1.2836 H   0  0  0  0  0
   16.3323   12.0360    2.0952 H   0  0  0  0  0
   16.0970   12.6112    0.4029 H   0  0  0  0  0
   18.6832   11.3330    1.5219 H   0  0  0  0  0
   17.8887   12.4145   -1.2697 H   0  0  0  0  0
   18.6385   10.7961   -0.9112 H   0  0  0  0  0
   20.5404   11.9463    0.1044 H   0  0  0  0  0
   20.3236   12.7313   -1.5310 H   0  0  0  0  0
   18.8878   14.4830   -0.4422 H   0  0  0  0  0
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   20.4364   15.4262    1.3153 H   0  0  0  0  0
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   23.5479   13.6494   -5.2163 H   0  0  0  0  0
   22.9082   11.8377   -6.6946 H   0  0  0  0  0
   22.8387    9.5177   -5.8550 H   0  0  0  0  0
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   24.7562   11.3869   -1.0766 H   0  0  0  0  0
   24.7960    9.7428   -1.6659 H   0  0  0  0  0
   22.2694    9.5964   -1.3381 H   0  0  0  0  0
   23.1191   10.0983    0.1844 H   0  0  0  0  0
   22.3101   11.3189   -0.8629 H   0  0  0  0  0
   21.5582   16.8665   -1.7550 H   0  0  0  0  0
   20.4162   15.5945   -2.4155 H   0  0  0  0  0
   21.0661   16.8795   -3.4718 H   0  0  0  0  0
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M  CHG  2  34   1  40  -1
M  END

>  <Chemical Name>
CHEMBL338519

>  <PubChem CID>
14785947

>  <Formula>
C33H57IN2O4

>  <Molecular Weight>
672.733000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC1CCC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C33H57N2O4.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-24-25-32(39-31)28-38-33(37)35(29(3)36)27-30-22-20-21-26-34(30)5-2;/h20-22,26,31-32H,4-19,23-25,27-28H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
GSNJSNQFTCKTRR-UHFFFAOYSA-M

