
 CHEMBL127416

 83 84  0  0  0  0  0  0  0  0999 V2000
    0.8896    0.0466   -0.1774 C   0  0  0  0  0
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   17.4664   11.2135    0.2594 O   0  0  0  0  0
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    4.8217    0.9745   -1.1967 H   0  0  0  0  0
    4.9275    0.7486    0.5506 H   0  0  0  0  0
    4.8324    3.2215    0.8889 H   0  0  0  0  0
    4.6979    3.4633   -0.8543 H   0  0  0  0  0
    6.9206    2.3734   -1.1892 H   0  0  0  0  0
    7.0596    2.1020    0.5494 H   0  0  0  0  0
    6.9809    4.5606    0.9578 H   0  0  0  0  0
    6.7960    4.8545   -0.7726 H   0  0  0  0  0
    9.0099    3.7831   -1.2054 H   0  0  0  0  0
    9.2015    3.4596    0.5195 H   0  0  0  0  0
    9.1312    5.8981    1.0095 H   0  0  0  0  0
    8.8745    6.2520   -0.7000 H   0  0  0  0  0
   11.0788    5.2299   -1.2627 H   0  0  0  0  0
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   11.2683    7.2439    1.0389 H   0  0  0  0  0
   10.9233    7.6744   -0.6366 H   0  0  0  0  0
   13.1150    6.7401   -1.3568 H   0  0  0  0  0
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   13.3669    8.6080    1.0544 H   0  0  0  0  0
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   15.1081    8.2880   -1.4511 H   0  0  0  0  0
   15.5640    7.7435    0.1619 H   0  0  0  0  0
   14.8949   10.6447   -0.5767 H   0  0  0  0  0
   16.0987    9.3989    1.9318 H   0  0  0  0  0
   14.6710   10.4312    1.8700 H   0  0  0  0  0
   17.1799   11.4249    2.3025 H   0  0  0  0  0
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   17.5984    9.2427   -0.3159 H   0  0  0  0  0
   15.4073   12.8774    0.2501 H   0  0  0  0  0
   16.6557   13.5717    1.2479 H   0  0  0  0  0
   13.4397   12.8489    4.1731 H   0  0  0  0  0
   11.9768   12.5316    3.2551 H   0  0  0  0  0
   11.9086   14.9426    2.5170 H   0  0  0  0  0
   13.3775   15.2640    3.4288 H   0  0  0  0  0
   12.2022   14.6065    5.5514 H   0  0  0  0  0
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    8.2185   17.9997    5.0570 H   0  0  0  0  0
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M  CHG  1  29   1
M  END

>  <Chemical Name>
CHEMBL127416

>  <PubChem CID>
14785876

>  <Formula>
C28H50NO3S+

>  <Molecular Weight>
480.772000

>  <IUPAC Name>
(4-tetradecyloxolan-2-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

>  <XlogP>
9.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCC1CC(OC1)COC(=O)CCCCC[N+]2=CSC=C2

>  <Isomeric SMILES>
CCCCCCCCCCCCCCC1CC(OC1)COC(=O)CCCCC[N+]2=CSC=C2

>  <InChI Std. ID>
InChI=1S/C28H50NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-26-22-27(31-23-26)24-32-28(30)18-15-13-16-19-29-20-21-33-25-29/h20-21,25-27H,2-19,22-24H2,1H3/q+1

>  <InChI Key>
ANXWNDVKXKVIJB-UHFFFAOYSA-N

