
 CHEMBL338883

 84 85  0  0  0  0  0  0  0  0999 V2000
    0.6556    0.2738   -1.1592 C   0  0  0  0  0
    2.1753    0.2785   -1.1226 C   0  0  0  0  0
    2.7279    1.6946   -0.9629 C   0  0  0  0  0
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    6.3429    3.0975   -0.7326 C   0  0  0  0  0
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    8.4354    4.4867   -0.5019 C   0  0  0  0  0
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   10.5355    5.8572   -0.2379 C   0  0  0  0  0
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   14.7644    8.5432    0.3281 C   0  0  0  0  0
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   16.8939    9.9093    0.5535 C   0  0  0  0  0
   17.4402    9.2806   -0.6148 O   0  0  0  0  0
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    0.2825   -0.7496   -1.2662 H   0  0  0  0  0
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    2.5588   -0.1696   -2.0466 H   0  0  0  0  0
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    2.3754    2.3233   -1.7896 H   0  0  0  0  0
    4.6391    1.2675   -1.8729 H   0  0  0  0  0
    4.6098    1.0495   -0.1217 H   0  0  0  0  0
    4.4370    3.5269    0.1894 H   0  0  0  0  0
    4.4586    3.7523   -1.5613 H   0  0  0  0  0
    6.7188    2.6887   -1.6785 H   0  0  0  0  0
    6.6974    2.4371    0.0682 H   0  0  0  0  0
    6.5308    4.9120    0.4239 H   0  0  0  0  0
    6.5559    5.1656   -1.3229 H   0  0  0  0  0
    8.8109    4.0875   -1.4520 H   0  0  0  0  0
    8.7843    3.8141    0.2912 H   0  0  0  0  0
    8.6257    6.2895    0.6730 H   0  0  0  0  0
    8.6690    6.5579   -1.0713 H   0  0  0  0  0
   10.9167    5.4562   -1.1851 H   0  0  0  0  0
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   10.7271    7.6602    0.9380 H   0  0  0  0  0
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   12.9635    6.5439    0.8652 H   0  0  0  0  0
   12.8469    9.0324    1.1949 H   0  0  0  0  0
   12.9258    9.2599   -0.5542 H   0  0  0  0  0
   15.1450    8.0631   -0.5813 H   0  0  0  0  0
   15.0745    7.9213    1.1764 H   0  0  0  0  0
   14.9664   10.4460    1.3536 H   0  0  0  0  0
   15.0673   10.5482   -0.3952 H   0  0  0  0  0
   17.2227    9.3555    1.4397 H   0  0  0  0  0
   19.4021    9.8518   -0.4666 H   0  0  0  0  0
   18.6831   10.0380   -2.0939 H   0  0  0  0  0
   17.1937   11.8176   -1.3098 H   0  0  0  0  0
   19.9058   12.2798    0.0869 H   0  0  0  0  0
   18.6392   13.4722   -0.0480 H   0  0  0  0  0
   19.9623   13.1827   -4.2428 H   0  0  0  0  0
   21.3360   12.0910   -4.3150 H   0  0  0  0  0
   22.7418   13.7941   -3.0715 H   0  0  0  0  0
   21.3700   14.8938   -3.0498 H   0  0  0  0  0
   21.3449   14.9127   -5.5624 H   0  0  0  0  0
   22.7231   13.8095   -5.5805 H   0  0  0  0  0
   24.0900   15.5091   -4.3297 H   0  0  0  0  0
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   22.7319   16.6260   -6.8490 H   0  0  0  0  0
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   23.0379   19.0132   -6.1457 H   0  0  0  0  0
   27.5927   18.7345   -5.8930 H   0  0  0  0  0
   26.3717   16.3491   -6.1079 H   0  0  0  0  0
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M  CHG  1  30   1
M  END

>  <Chemical Name>
CHEMBL338883

>  <PubChem CID>
14785920

>  <Formula>
C28H50NO4S+

>  <Molecular Weight>
496.771000

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

>  <XlogP>
9.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2

>  <InChI Std. ID>
InChI=1S/C28H50NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-28-32-24-26(33-28)23-31-27(30)18-15-14-17-20-29-21-22-34-25-29/h21-22,25-26,28H,2-20,23-24H2,1H3/q+1

>  <InChI Key>
BCWRLEXSMMOTFY-UHFFFAOYSA-N

