
 CHEMBL2093039

104103  0  0  0  0  0  0  0  0999 V2000
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   22.8837   12.3442    2.0060 H   0  0  0  0  0
   22.4053   11.4583    0.5446 H   0  0  0  0  0
   26.1809   10.4167    4.5036 H   0  0  0  0  0
   26.2919    8.7086    4.7166 H   0  0  0  0  0
   24.8185    7.4276    6.1630 H   0  0  0  0  0
   23.4636    7.3735    8.2025 H   0  0  0  0  0
   22.6150    9.5037    9.1622 H   0  0  0  0  0
   23.1965   11.6490    8.0495 H   0  0  0  0  0
   25.4797   12.0852    5.3294 H   0  0  0  0  0
   24.9440   12.7068    6.8720 H   0  0  0  0  0
   23.0167   12.1237    4.5714 H   0  0  0  0  0
   23.6715   13.7269    4.9208 H   0  0  0  0  0
   22.6026   12.9169    6.0773 H   0  0  0  0  0
   24.2856    8.2899    0.9486 H   0  0  0  0  0
   22.7700    7.8224    1.8108 H   0  0  0  0  0
   24.0390    6.6311    1.4846 H   0  0  0  0  0
   20.1097   10.3634    5.2678 H   0  0  0  0  0
   19.9612    9.3862    3.7938 H   0  0  0  0  0
   19.0422   10.9174    3.9633 H   0  0  0  0  0
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M  CHG  2  36   1  44  -1
M  END

>  <Chemical Name>
CHEMBL2093039

>  <PubChem CID>
70682902

>  <Formula>
C34H60ClN3O6

>  <Molecular Weight>
642.319000

>  <IUPAC Name>
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1=CC=CC=[N+]1CC)C(=O)C)OC.[Cl-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(CC1=CC=CC=[N+]1CC)C(=O)C)OC.[Cl-]

>  <InChI Std. ID>
InChI=1S/C34H59N3O6.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-33(39)42-28-32(41-4)29-43-34(40)37(30(3)38)27-31-24-21-23-26-36(31)6-2;/h21,23-24,26,32H,5-20,22,25,27-29H2,1-4H3;1H/t32-;/m0./s1

>  <InChI Key>
APUCCVGQZPNXIO-UCRKPPETSA-N

