
 CHEMBL2335051

 74 73  0  0  0  0  0  0  0  0999 V2000
    0.4319   10.1061   -6.0512 C   0  0  0  0  0
    1.9489   10.1991   -6.0630 C   0  0  0  0  0
    2.5573    9.5223   -4.8362 C   0  0  0  0  0
    4.0826    9.6170   -4.8495 C   0  0  0  0  0
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    6.2124    9.0014   -3.6496 C   0  0  0  0  0
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    8.3398    8.3627   -2.4690 C   0  0  0  0  0
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   10.4763    7.7750   -1.2941 C   0  0  0  0  0
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   19.6358    9.3031    0.9537 O   0  0  0  0  0
   18.9085   11.0524    2.2558 O   0  0  0  0  0
   20.2730   11.4586    2.5119 C   0  0  0  0  0
   20.2496   12.9708    2.7523 C   0  0  0  0  0
   19.9215   13.6289    1.5148 O   0  0  0  0  0
   19.7762   15.0297    1.6896 C   0  0  0  0  0
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   20.0151   10.9971    4.8688 O   0  0  0  0  0
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    2.2458   11.2539   -6.0928 H   0  0  0  0  0
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    4.3868   10.6708   -4.8564 H   0  0  0  0  0
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    6.5223   10.0537   -3.6416 H   0  0  0  0  0
    6.5979    8.5582   -4.5759 H   0  0  0  0  0
    6.5052    7.2270   -2.4519 H   0  0  0  0  0
    6.4363    8.7248   -1.5193 H   0  0  0  0  0
    8.6472    9.4159   -2.4590 H   0  0  0  0  0
    8.7212    7.9250   -3.3996 H   0  0  0  0  0
    8.6770    6.5774   -1.2950 H   0  0  0  0  0
    8.5605    8.0602   -0.3418 H   0  0  0  0  0
   10.7256    8.8412   -1.3124 H   0  0  0  0  0
   10.8762    7.3322   -2.2143 H   0  0  0  0  0
   10.8484    6.0422   -0.0673 H   0  0  0  0  0
   10.7246    7.5455    0.8417 H   0  0  0  0  0
   13.0493    6.7437   -0.9892 H   0  0  0  0  0
   13.0364    6.6484    0.7694 H   0  0  0  0  0
   12.6924    9.1459    0.8838 H   0  0  0  0  0
   12.8142    9.2285   -0.8758 H   0  0  0  0  0
   15.1036    8.2673   -0.7930 H   0  0  0  0  0
   14.9882    8.1563    0.9666 H   0  0  0  0  0
   14.7032   10.6388    1.1105 H   0  0  0  0  0
   14.7480   10.7572   -0.6451 H   0  0  0  0  0
   16.9010   11.3864    0.2848 H   0  0  0  0  0
   17.0767    9.9439   -0.6979 H   0  0  0  0  0
   17.2083    8.5036    1.3126 H   0  0  0  0  0
   16.7949    9.8507    2.3637 H   0  0  0  0  0
   20.8923   11.2527    1.6298 H   0  0  0  0  0
   21.2327   13.3233    3.0836 H   0  0  0  0  0
   19.4919   13.2321    3.5004 H   0  0  0  0  0
   19.4602   15.4624    0.7362 H   0  0  0  0  0
   20.7321   15.4769    1.9769 H   0  0  0  0  0
   19.0122   15.2512    2.4408 H   0  0  0  0  0
   21.8490   10.9691    3.9164 H   0  0  0  0  0
   20.7507    9.6193    3.5354 H   0  0  0  0  0
   21.4766   12.0913    6.9370 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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 27 30  1  0  0  0
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 27 28  2  0  0  0
 29 74  1  0  0  0
M  CHG  1  30  -1
M  END

>  <Chemical Name>
CHEMBL2335051

>  <PubChem CID>
91900066

>  <Formula>
C22H44O6PS-

>  <Molecular Weight>
467.622000

>  <IUPAC Name>
[1-[hydroxy(oxido)phosphinothioyl]oxy-3-methoxypropan-2-yl] octadecanoate

>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC)COP(=S)(O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC)COP(=S)(O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H45O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)28-21(19-26-2)20-27-29(24,25)30/h21H,3-20H2,1-2H3,(H2,24,25,30)/p-1

>  <InChI Key>
VJXVPXYYOISTFL-UHFFFAOYSA-M

