
 CHEMBL125576

 99 99  0  0  0  0  0  0  0  0999 V2000
    6.1443   -2.8324   -7.4984 C   0  0  0  0  0
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   16.0049   12.1303   -1.7307 N   0  0  0  0  0
   16.7161   12.8242   -0.6511 O   0  0  0  0  0
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    3.0174    0.5631    0.4872 Cl  0  0  0  0  0
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   11.1617    2.4014   -4.8613 H   0  0  0  0  0
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   12.4406    4.3996   -3.8878 H   0  0  0  0  0
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   13.6554    6.3902   -2.8769 H   0  0  0  0  0
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   11.9451    8.9289   -2.6817 H   0  0  0  0  0
   13.2414    8.6331   -3.8393 H   0  0  0  0  0
   14.8124    8.3330   -1.7998 H   0  0  0  0  0
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   13.4390   11.0320   -2.2808 H   0  0  0  0  0
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   15.9672   10.2704   -0.7649 H   0  0  0  0  0
   14.6741   11.3697   -0.2635 H   0  0  0  0  0
   15.3442   12.8503   -2.0340 H   0  0  0  0  0
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   18.9377   12.4303    1.4489 H   0  0  0  0  0
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   22.7103   12.7795    1.6163 H   0  0  0  0  0
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   18.7970   10.4819   -1.3313 H   0  0  0  0  0
   23.8225    8.5872    2.8903 H   0  0  0  0  0
   24.5841    9.4982    1.5350 H   0  0  0  0  0
   25.2623    7.9581    2.0946 H   0  0  0  0  0
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M  CHG  2  37   1  43  -1
M  END

>  <Chemical Name>
CHEMBL125576

>  <PubChem CID>
44350401

>  <Formula>
C33H56ClN3O6

>  <Molecular Weight>
626.276000

>  <IUPAC Name>
(pentadecylamino) 2-[5-[[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxymethyl]oxolan-3-yl]acetate;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCCCCCCCCNOC(=O)CC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[Cl-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCNOC(=O)CC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[Cl-]

>  <InChI Std. ID>
InChI=1S/C33H56N3O6.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-21-34-42-32(38)24-29-23-31(40-26-29)27-41-33(39)36(28(3)37)25-30-20-17-19-22-35(30)5-2;/h17,19-20,22,29,31,34H,4-16,18,21,23-27H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
AUIAJWWGMMZPSD-UHFFFAOYSA-M

