
 CHEMBL127009

 97 98  0  0  0  0  0  0  0  0999 V2000
    1.1589   -0.5499   -0.7455 C   0  0  0  0  0
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   15.2058    8.0464   -0.7472 H   0  0  0  0  0
   15.0675    8.1202    1.0103 H   0  0  0  0  0
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   17.2456    9.4656   -0.6666 H   0  0  0  0  0
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   16.9860   12.0841    0.9144 H   0  0  0  0  0
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   19.3029   10.8857   -0.6949 H   0  0  0  0  0
   19.2604   11.0840    1.0794 H   0  0  0  0  0
   21.1529   12.2912   -0.8765 H   0  0  0  0  0
   21.1998   12.5392    0.8736 H   0  0  0  0  0
   20.7512   14.7157   -1.2374 H   0  0  0  0  0
   20.8803   14.8059    1.7993 H   0  0  0  0  0
   19.7756   15.6815    0.7303 H   0  0  0  0  0
   22.0003   16.8915    1.7042 H   0  0  0  0  0
   23.8501   16.1197   -0.1819 H   0  0  0  0  0
   23.5553   15.1329    1.2623 H   0  0  0  0  0
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   22.4055   18.1278   -0.4312 H   0  0  0  0  0
   19.6860   18.5697   -1.8047 H   0  0  0  0  0
   20.7949   19.8033   -1.1389 H   0  0  0  0  0
   19.0998   20.3674    0.6063 H   0  0  0  0  0
   18.0158   19.1476   -0.0241 H   0  0  0  0  0
   17.8777   20.3729   -2.2093 H   0  0  0  0  0
   18.9902   21.5988   -1.5937 H   0  0  0  0  0
   17.3726   22.1468    0.2424 H   0  0  0  0  0
   16.2653   20.9205   -0.3575 H   0  0  0  0  0
   16.0625   22.1568   -2.5355 H   0  0  0  0  0
   17.1860   23.3813   -1.9468 H   0  0  0  0  0
   13.7439   22.0494   -1.5738 H   0  0  0  0  0
   14.1612   25.9328    0.7992 H   0  0  0  0  0
   16.4889   24.9987   -0.1685 H   0  0  0  0  0
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M  CHG  1  33   1
M  END

>  <Chemical Name>
CHEMBL127009

>  <PubChem CID>
14785866

>  <Formula>
C32H60NO3S+

>  <Molecular Weight>
538.896000

>  <IUPAC Name>
3-[5-[[5-(octadecoxymethyl)oxolan-3-yl]methoxy]pentyl]-1,3-thiazol-3-ium

>  <XlogP>
10.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCOCC1CC(CO1)COCCCCC[N+]2=CSC=C2

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCOCC1CC(CO1)COCCCCC[N+]2=CSC=C2

>  <InChI Std. ID>
InChI=1S/C32H60NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-29-32-26-31(28-36-32)27-34-23-20-17-18-21-33-22-25-37-30-33/h22,25,30-32H,2-21,23-24,26-29H2,1H3/q+1

>  <InChI Key>
ALGZZFMKKJAXDR-UHFFFAOYSA-N

