
 CHEMBL125419

108109  0  0  0  0  0  0  0  0999 V2000
    0.0220    1.7783   -0.3344 C   0  0  0  0  0
    1.5058    1.5054   -0.1418 C   0  0  0  0  0
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    7.5975   -2.2138   -2.3185 O   0  0  0  0  0
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   19.5319   11.0319    1.1008 H   0  0  0  0  0
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   20.6601   11.2621   -2.6436 H   0  0  0  0  0
   19.1261   13.0447   -1.9514 H   0  0  0  0  0
   21.9438   13.8802   -1.0185 H   0  0  0  0  0
   20.5753   14.9599   -1.1243 H   0  0  0  0  0
   21.2361   13.9394   -5.3931 H   0  0  0  0  0
   22.7541   13.0633   -5.5047 H   0  0  0  0  0
   24.0152   15.1604   -4.8835 H   0  0  0  0  0
   22.4974   16.0441   -4.7957 H   0  0  0  0  0
   22.0602   15.5460   -7.2158 H   0  0  0  0  0
   23.5799   14.6525   -7.3059 H   0  0  0  0  0
   24.8360   16.7327   -6.6749 H   0  0  0  0  0
   23.3218   17.6229   -6.5891 H   0  0  0  0  0
   22.8978   17.1394   -9.0241 H   0  0  0  0  0
   24.4153   16.2463   -9.1087 H   0  0  0  0  0
   22.9499   19.6394   -8.8153 H   0  0  0  0  0
   27.4647   19.9585   -9.4518 H   0  0  0  0  0
   26.6077   17.4499   -9.0040 H   0  0  0  0  0
    0.9535   -2.3670    0.3163 H   0  0  0  0  0
    1.3860   -4.0604    0.6734 H   0  0  0  0  0
    1.0044   -3.5807   -0.9807 H   0  0  0  0  0
    2.7464   -2.7082   -2.4311 H   0  0  0  0  0
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    5.8389   -2.4337    1.4522 H   0  0  0  0  0
    3.4554   -3.0214    1.8208 H   0  0  0  0  0
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M  CHG  2  32   1  47  -1
M  END

>  <Chemical Name>
CHEMBL125419

>  <PubChem CID>
14785911

>  <Formula>
C37H61NO7S2

>  <Molecular Weight>
696.015000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C30H54NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-34-26-28(35-30)25-33-29(32)20-17-16-19-22-31-23-24-36-27-31;1-6-2-4-7(5-3-6)11(8,9)10/h23-24,27-28,30H,2-22,25-26H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
DNMVUKNNXPZRJO-UHFFFAOYSA-M

