
 CHEMBL187459

 60 59  0  0  0  0  0  0  0  0999 V2000
   12.9931   -4.2822    1.8647 C   0  0  0  0  0
   11.8328   -3.3543    1.5420 C   0  0  0  0  0
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   10.2878    1.4415    1.1976 C   0  0  0  0  0
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    9.5665    3.8505    0.9316 C   0  0  0  0  0
   10.0091    5.2808    1.0466 C   0  0  0  0  0
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   12.3636    7.4935   -0.1080 C   0  0  0  0  0
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   17.0277   11.8221   -0.0184 C   0  0  0  0  0
   18.5499   11.8673   -0.0606 C   0  0  0  0  0
   18.9571   13.2200    0.0903 O   0  0  0  0  0
   20.5127   13.5748   -0.0991 P   0  0  0  0  0
   21.8134   12.6303    0.9482 S   0  0  0  0  0
   20.6781   13.4890   -1.6897 O   0  0  0  0  0
   20.4872   15.1643    0.0992 O   0  0  0  0  0
   12.6892   -5.3261    1.7395 H   0  0  0  0  0
   13.3273   -4.1470    2.8983 H   0  0  0  0  0
   13.8427   -4.0935    1.2010 H   0  0  0  0  0
   10.9904   -3.5880    2.2033 H   0  0  0  0  0
   11.4996   -3.5393    0.5141 H   0  0  0  0  0
   13.0701   -1.6586    1.0379 H   0  0  0  0  0
   12.5695   -1.7075    2.7296 H   0  0  0  0  0
   10.2163   -1.1807    2.0531 H   0  0  0  0  0
   10.7098   -1.1429    0.3587 H   0  0  0  0  0
   12.2995    0.7283    0.8671 H   0  0  0  0  0
   11.7939    0.6980    2.5576 H   0  0  0  0  0
    9.4440    1.2337    1.8665 H   0  0  0  0  0
    9.9464    1.2475    0.1738 H   0  0  0  0  0
   11.5769    3.0968    0.6991 H   0  0  0  0  0
   11.0061    3.1084    2.3671 H   0  0  0  0  0
    8.6950    3.6965    1.5791 H   0  0  0  0  0
    9.2416    3.6296   -0.0931 H   0  0  0  0  0
   10.0851    5.6862    2.0538 H   0  0  0  0  0
   10.2879    5.6268   -1.0122 H   0  0  0  0  0
   10.6012    7.8700    1.0899 H   0  0  0  0  0
   10.3404    8.0694   -0.6394 H   0  0  0  0  0
   12.6145    7.0762   -1.0913 H   0  0  0  0  0
   12.8586    6.8628    0.6420 H   0  0  0  0  0
   12.6138    9.3569    0.9559 H   0  0  0  0  0
   12.4545    9.5387   -0.7929 H   0  0  0  0  0
   14.7239    8.4987   -1.0966 H   0  0  0  0  0
   14.8731    8.3282    0.6537 H   0  0  0  0  0
   14.6490   10.8210    0.9020 H   0  0  0  0  0
   14.5453   10.9769   -0.8530 H   0  0  0  0  0
   16.8220    9.9526   -1.0792 H   0  0  0  0  0
   16.9194    9.7818    0.6750 H   0  0  0  0  0
   16.6789   12.2841    0.9136 H   0  0  0  0  0
   16.6236   12.4417   -0.8293 H   0  0  0  0  0
   18.9194   11.4764   -1.0144 H   0  0  0  0  0
   18.9676   11.2708    0.7559 H   0  0  0  0  0
   20.0150   13.9836   -2.1973 H   0  0  0  0  0
   19.7250   15.6094   -0.3058 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
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  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
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  8  9  1  0  0  0
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  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
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 23 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL187459

>  <PubChem CID>
11473989

>  <Formula>
C18H37O3PS

>  <Molecular Weight>
364.525000

>  <IUPAC Name>
dihydroxy-[(E)-octadec-9-enoxy]-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
8.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCCOP(=S)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C/CCCCCCCCOP(=S)(O)O

>  <InChI Std. ID>
InChI=1S/C18H37O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(19,20)23/h9-10H,2-8,11-18H2,1H3,(H2,19,20,23)/b10-9+

>  <InChI Key>
DSGBMMNDXFQXBM-MDZDMXLPSA-N

