
 CHEMBL2335047

 76 75  0  0  0  0  0  0  0  0999 V2000
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    8.6860    6.2391   -0.9259 H   0  0  0  0  0
   10.9876    5.2622   -0.8470 H   0  0  0  0  0
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   10.6924    7.7599   -0.9301 H   0  0  0  0  0
   12.9918    6.7818   -0.9127 H   0  0  0  0  0
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   12.7292    9.2833   -0.9426 H   0  0  0  0  0
   15.0080    8.2731   -0.9798 H   0  0  0  0  0
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   14.8555   10.7337    0.8439 H   0  0  0  0  0
   14.8397   10.7771   -0.9227 H   0  0  0  0  0
   17.0771    9.6843   -0.9888 H   0  0  0  0  0
   17.0881    9.5665    0.7702 H   0  0  0  0  0
   17.0235   12.0831    0.9280 H   0  0  0  0  0
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   19.2398   10.9962   -0.8894 H   0  0  0  0  0
   19.1977   10.8222    0.8845 H   0  0  0  0  0
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   23.1189   16.1882    3.7660 H   0  0  0  0  0
   22.8173   18.2018    2.2944 H   0  0  0  0  0
   24.7554   14.5954   -0.0628 H   0  0  0  0  0
   23.7922   15.6454    0.9797 H   0  0  0  0  0
   23.3545   15.4374   -0.7505 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2335047

>  <PubChem CID>
71720690

>  <Formula>
C22H47O5PS

>  <Molecular Weight>
454.647000

>  <IUPAC Name>
dihydroxy-[(2S)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCOCC(COP(=S)(O)O)OC

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=S)(O)O)OC

>  <InChI Std. ID>
InChI=1S/C22H47O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h22H,3-21H2,1-2H3,(H2,23,24,29)/t22-/m0/s1

>  <InChI Key>
JYAROLONGLXUOT-QFIPXVFZSA-N

