
 CHEMBL124581

109110  0  0  0  0  0  0  0  0999 V2000
   17.9493   12.4102    5.4660 C   0  0  0  0  0
   16.6310   12.9037    4.8897 C   0  0  0  0  0
   15.6724   13.3521    5.9928 C   0  0  0  0  0
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   12.8829   11.6691    5.1760 C   0  0  0  0  0
   13.8542   10.5310    5.4938 C   0  0  0  0  0
   13.1604    9.2360    5.9331 C   0  0  0  0  0
   12.3329    8.5219    4.8597 C   0  0  0  0  0
   13.1603    8.0598    3.6564 C   0  0  0  0  0
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   14.8881    8.1934   -1.4427 O   0  0  0  0  0
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    7.8922   -3.8098   -1.4878 O   0  0  0  0  0
   17.7862   11.5733    6.1530 H   0  0  0  0  0
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   14.5343    8.2820    1.1773 H   0  0  0  0  0
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   11.2434    3.7655   -4.2673 H   0  0  0  0  0
   10.6842    4.1457   -5.9119 H   0  0  0  0  0
    8.7028    3.8429   -4.5671 H   0  0  0  0  0
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    9.8465    6.0275   -2.7378 H   0  0  0  0  0
    8.1901    5.4863   -2.6901 H   0  0  0  0  0
    9.4902    4.4844   -0.8869 H   0  0  0  0  0
   10.6813    3.8682   -2.0069 H   0  0  0  0  0
    9.4053    2.0419   -1.3010 H   0  0  0  0  0
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    7.3040    3.4505   -0.6416 H   0  0  0  0  0
    7.1721    1.7617   -1.0933 H   0  0  0  0  0
    6.3199    2.2597   -3.3011 H   0  0  0  0  0
    6.7043    3.9668   -3.1370 H   0  0  0  0  0
    4.7629    5.2756   -2.8888 H   0  0  0  0  0
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    4.8023    1.4473   -0.9962 H   0  0  0  0  0
    1.1864   -2.5360    0.9775 H   0  0  0  0  0
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    0.8406   -3.3740   -0.5379 H   0  0  0  0  0
    2.5941   -3.3857   -2.1700 H   0  0  0  0  0
    4.9847   -3.0843   -2.7609 H   0  0  0  0  0
    6.0061   -2.8260    1.4068 H   0  0  0  0  0
    3.6217   -3.1240    2.0200 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  CHG  2  31   1  46  -1
M  END

>  <Chemical Name>
CHEMBL124581

>  <PubChem CID>
14785899

>  <Formula>
C37H63NO6S2

>  <Molecular Weight>
682.032000

>  <IUPAC Name>
4-methylbenzenesulfonate;3-[7-[[4-(tetradecoxymethyl)oxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCOCC1CC(OC1)COCCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOCC1CC(OC1)COCCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C30H56NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-21-32-25-29-24-30(34-26-29)27-33-22-18-15-12-13-16-19-31-20-23-35-28-31;1-6-2-4-7(5-3-6)11(8,9)10/h20,23,28-30H,2-19,21-22,24-27H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
HRLWYRHUALKNSX-UHFFFAOYSA-M

