
 CHEMBL12352

105105  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  39   1  45  -1
M  END

>  <Chemical Name>
CHEMBL12352

>  <PubChem CID>
44267825

>  <Formula>
C35H60ClN3O6

>  <Molecular Weight>
654.330000

>  <IUPAC Name>
[3-(octadecylcarbamoyloxymethyl)oxetan-3-yl]methyl 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)OCC1(COC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[Cl-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[Cl-]

>  <InChI Std. ID>
InChI=1S/C35H59N3O6.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-36-33(40)43-29-35(27-42-28-35)30-44-34(41)38(31(3)39)26-32-23-20-22-25-37(32)5-2;/h20,22-23,25H,4-19,21,24,26-30H2,1-3H3;1H

>  <InChI Key>
AOAHJSSHFAPQHH-UHFFFAOYSA-N

