
 CHEMBL482506

 59 58  0  0  0  0  0  0  0  0999 V2000
    3.4687   -1.9697    0.5601 C   0  0  0  0  0
    4.8348   -1.6374   -0.0174 C   0  0  0  0  0
    5.0604   -0.1274   -0.0963 C   0  0  0  0  0
    6.4338    0.1923   -0.6868 C   0  0  0  0  0
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    8.0514    1.9946   -1.3557 C   0  0  0  0  0
    8.2928    3.4754   -1.4666 C   0  0  0  0  0
    8.2148    4.1101   -2.5083 O   0  0  0  0  0
    8.6454    3.9990   -0.2587 O   0  0  0  0  0
    8.9319    5.4052   -0.2487 C   0  0  0  0  0
   10.4400    5.6897   -0.2015 C   0  0  0  0  0
   11.2163    4.9212   -1.2769 C   0  0  0  0  0
   12.5950    5.2602   -1.2112 O   0  0  0  0  0
   13.5077    4.9367   -2.4953 P   0  0  0  0  0
   13.9073    3.0918   -2.8419 S   0  0  0  0  0
   12.7782    5.7465   -3.6672 O   0  0  0  0  0
   14.7625    5.8939   -2.2217 O   0  0  0  0  0
   10.6019    7.1397   -0.1632 O   0  0  0  0  0
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   11.4579    7.4951   -2.2799 O   0  0  0  0  0
   10.8737    9.3576   -0.8717 C   0  0  0  0  0
   12.1303    9.8774   -0.1858 C   0  0  0  0  0
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   13.2526   11.9009    0.8352 C   0  0  0  0  0
   13.0963   13.3792    1.1923 C   0  0  0  0  0
   14.3487   13.9295    1.8551 C   0  0  0  0  0
    3.3339   -3.0547    0.6125 H   0  0  0  0  0
    2.6688   -1.5579   -0.0633 H   0  0  0  0  0
    3.3608   -1.5645    1.5711 H   0  0  0  0  0
    4.9197   -2.0796   -1.0169 H   0  0  0  0  0
    5.6102   -2.0967    0.6069 H   0  0  0  0  0
    4.9788    0.3099    0.9061 H   0  0  0  0  0
    4.2785    0.3307   -0.7141 H   0  0  0  0  0
    6.5077   -0.2378   -1.6932 H   0  0  0  0  0
    7.2142   -0.2787   -0.0767 H   0  0  0  0  0
    6.6134    2.1341    0.2486 H   0  0  0  0  0
    5.9024    2.1797   -1.3597 H   0  0  0  0  0
    8.1324    1.5663   -2.3617 H   0  0  0  0  0
    8.8567    1.5490   -0.7608 H   0  0  0  0  0
    8.4627    5.8217    0.6511 H   0  0  0  0  0
    8.4616    5.9374   -1.0849 H   0  0  0  0  0
   10.8255    5.3438    0.7658 H   0  0  0  0  0
   10.8133    5.1372   -2.2707 H   0  0  0  0  0
   11.1300    3.8428   -1.1088 H   0  0  0  0  0
   12.3711    6.5891   -3.3610 H   0  0  0  0  0
   14.5077    6.8111   -2.0309 H   0  0  0  0  0
    9.9868    9.4990   -0.2427 H   0  0  0  0  0
   10.6807    9.9029   -1.8031 H   0  0  0  0  0
   12.9980    9.7243   -0.8395 H   0  0  0  0  0
   12.3208    9.2998    0.7273 H   0  0  0  0  0
   11.1301   11.5032    0.8213 H   0  0  0  0  0
   11.7944   11.9326   -0.7562 H   0  0  0  0  0
   14.1125   11.7722    0.1667 H   0  0  0  0  0
   13.4597   11.3231    1.7441 H   0  0  0  0  0
   12.2442   13.5098    1.8697 H   0  0  0  0  0
   12.8832   13.9609    0.2878 H   0  0  0  0  0
   14.5750   13.3868    2.7784 H   0  0  0  0  0
   14.2108   14.9857    2.1069 H   0  0  0  0  0
   15.2128   13.8493    1.1879 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
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  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL482506

>  <PubChem CID>
44586491

>  <Formula>
C17H33O7PS

>  <Molecular Weight>
412.478000

>  <IUPAC Name>
[(2R)-3-dihydroxyphosphinothioyloxy-2-heptanoyloxypropyl] heptanoate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCC(=O)OCC(COP(=S)(O)O)OC(=O)CCCCCC

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

>  <InChI Std. ID>
InChI=1S/C17H33O7PS/c1-3-5-7-9-11-16(18)22-13-15(14-23-25(20,21)26)24-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,26)/t15-/m1/s1

>  <InChI Key>
KKEVRMGORZIWCG-OAHLLOKOSA-N

