
 CHEMBL3621961

 74 73  0  0  0  0  0  0  0  0999 V2000
   12.8389   -4.3527    1.8177 C   0  0  0  0  0
   11.6903   -3.4086    1.4994 C   0  0  0  0  0
   12.1094   -1.9467    1.6507 C   0  0  0  0  0
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    9.5733    3.8468    0.8420 C   0  0  0  0  0
   10.0180    5.2713    1.0126 C   0  0  0  0  0
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   19.2052   12.9690    0.1471 O   0  0  0  0  0
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   21.2562   14.2740    0.4090 C   0  0  0  0  0
   20.7369   14.9651    1.6790 C   0  0  0  0  0
   21.1249   16.3390    1.6870 O   0  0  0  0  0
   20.8520   17.1901    3.0214 P   0  0  0  0  0
   19.0590   17.3134    3.6923 S   0  0  0  0  0
   21.9492   16.5977    4.0268 O   0  0  0  0  0
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   22.6808   14.0703    0.4708 O   0  0  0  0  0
   23.4439   15.2010    0.0787 C   0  0  0  0  0
   12.5191   -5.3926    1.6991 H   0  0  0  0  0
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   12.9543   -1.7371    0.9834 H   0  0  0  0  0
   12.4557   -1.7676    2.6758 H   0  0  0  0  0
   10.1111   -1.2005    1.9990 H   0  0  0  0  0
   10.6035   -1.1817    0.3038 H   0  0  0  0  0
   12.2379    0.6587    0.8101 H   0  0  0  0  0
   11.7154    0.6510    2.4956 H   0  0  0  0  0
    9.3813    1.2280    1.7682 H   0  0  0  0  0
    9.9136    1.2354    0.0848 H   0  0  0  0  0
   11.5730    3.0535    0.6477 H   0  0  0  0  0
   10.9683    3.0687    2.3041 H   0  0  0  0  0
    8.6762    3.6835    1.4504 H   0  0  0  0  0
    9.2883    3.6533   -0.1994 H   0  0  0  0  0
   10.1033    5.6336    2.0358 H   0  0  0  0  0
   10.2572    5.7172   -1.0311 H   0  0  0  0  0
   10.5945    7.8644    1.1685 H   0  0  0  0  0
   10.2634    8.1420   -0.5386 H   0  0  0  0  0
   12.5402    7.1891   -1.1100 H   0  0  0  0  0
   12.8478    6.9476    0.6084 H   0  0  0  0  0
   12.5608    9.4449    0.9662 H   0  0  0  0  0
   12.3746    9.6393   -0.7800 H   0  0  0  0  0
   14.6395    8.5991   -1.1222 H   0  0  0  0  0
   14.8091    8.4174    0.6233 H   0  0  0  0  0
   14.6212   10.9262    0.8743 H   0  0  0  0  0
   14.5452   11.0732   -0.8850 H   0  0  0  0  0
   16.7738    9.9482   -1.0773 H   0  0  0  0  0
   16.8370    9.7670    0.6751 H   0  0  0  0  0
   16.7725   12.2880    0.9111 H   0  0  0  0  0
   16.7864   12.4379   -0.8356 H   0  0  0  0  0
   18.9734   11.2283   -0.9417 H   0  0  0  0  0
   18.9429   11.0341    0.8311 H   0  0  0  0  0
   21.0368   12.3920   -0.6301 H   0  0  0  0  0
   20.8925   12.2599    1.1263 H   0  0  0  0  0
   21.0013   14.8775   -0.4711 H   0  0  0  0  0
   21.1525   14.4784    2.5685 H   0  0  0  0  0
   19.6447   14.9235    1.7221 H   0  0  0  0  0
   22.8472   16.5263    3.6653 H   0  0  0  0  0
   22.3950   18.5097    2.1877 H   0  0  0  0  0
   24.4797   14.8768   -0.0614 H   0  0  0  0  0
   23.4370   15.9620    0.8628 H   0  0  0  0  0
   23.0843   15.6191   -0.8663 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3621961

>  <PubChem CID>
122191543

>  <Formula>
C22H45O5PS

>  <Molecular Weight>
452.631000

>  <IUPAC Name>
dihydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCCOCC(COP(=S)(O)O)OC

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=S)(O)O)OC

>  <InChI Std. ID>
InChI=1S/C22H45O5PS/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/h10-11,22H,3-9,12-21H2,1-2H3,(H2,23,24,29)/b11-10-/t22-/m1/s1

>  <InChI Key>
FEHMGBUAJYEJMW-GMAFFVFYSA-N

