
 CHEMBL2335049

 69 68  0  0  0  0  0  0  0  0999 V2000
    0.9621   -0.4062   -0.3028 C   0  0  0  0  0
    2.4769   -0.3317   -0.1982 C   0  0  0  0  0
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    9.0543    5.6286   -0.0308 C   0  0  0  0  0
   10.5806    5.6755    0.0502 C   0  0  0  0  0
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   12.6188    7.1586    0.1673 C   0  0  0  0  0
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   14.6600    8.6475    0.2315 C   0  0  0  0  0
   15.1591   10.0878    0.1721 C   0  0  0  0  0
   16.6817   10.1734    0.1476 C   0  0  0  0  0
   17.0202   11.5468   -0.0253 O   0  0  0  0  0
   18.4401   11.7775   -0.1018 C   0  0  0  0  0
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   19.9600   10.4065   -1.4253 O   0  0  0  0  0
   20.6177   10.2127   -2.6711 C   0  0  0  0  0
   18.6689   13.2582    0.2270 C   0  0  0  0  0
   20.0573   13.5225    0.3144 O   0  0  0  0  0
   20.5574   14.9897    0.7831 P   0  0  0  0  0
   19.8286   16.4333   -0.2832 S   0  0  0  0  0
   19.9244   14.9831    2.2684 O   0  0  0  0  0
   22.0346   14.8952    1.0588 O   0  0  0  0  0
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    2.9227   -0.9099   -1.0158 H   0  0  0  0  0
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    2.5249    1.6862    0.5684 H   0  0  0  0  0
    2.6421    1.5800   -1.1895 H   0  0  0  0  0
    4.9419    0.6159   -0.9844 H   0  0  0  0  0
    4.8270    0.7046    0.7746 H   0  0  0  0  0
    4.5554    3.1885    0.6376 H   0  0  0  0  0
    4.6584    3.1071   -1.1228 H   0  0  0  0  0
    6.9568    2.1365   -0.9514 H   0  0  0  0  0
    6.8558    2.1940    0.8096 H   0  0  0  0  0
    6.5885    4.6811    0.7180 H   0  0  0  0  0
    6.6835    4.6299   -1.0440 H   0  0  0  0  0
    8.9792    3.6536   -0.9029 H   0  0  0  0  0
    8.8860    3.6693    0.8595 H   0  0  0  0  0
    8.6237    6.1598    0.8266 H   0  0  0  0  0
    8.7174    6.1481   -0.9361 H   0  0  0  0  0
   11.0094    5.1603   -0.8180 H   0  0  0  0  0
   10.9186    5.1381    0.9444 H   0  0  0  0  0
   10.6680    7.6291    0.9678 H   0  0  0  0  0
   10.7494    7.6552   -0.7952 H   0  0  0  0  0
   13.0396    6.6405   -0.7032 H   0  0  0  0  0
   12.9630    6.6234    1.0604 H   0  0  0  0  0
   12.7296    9.1124    1.0843 H   0  0  0  0  0
   12.7631    9.1367   -0.6797 H   0  0  0  0  0
   15.0615    8.0864   -0.6209 H   0  0  0  0  0
   15.0294    8.1624    1.1429 H   0  0  0  0  0
   14.7786   10.6571    1.0298 H   0  0  0  0  0
   14.7571   10.5878   -0.7181 H   0  0  0  0  0
   17.0842    9.5767   -0.6777 H   0  0  0  0  0
   17.0974    9.8067    1.0932 H   0  0  0  0  0
   18.9524   11.1703    0.6560 H   0  0  0  0  0
   19.4266   12.3306   -1.9766 H   0  0  0  0  0
   18.1684   11.0951   -2.1658 H   0  0  0  0  0
   21.4844    9.5674   -2.5071 H   0  0  0  0  0
   20.9699   11.1602   -3.0922 H   0  0  0  0  0
   19.9405    9.7184   -3.3732 H   0  0  0  0  0
   18.1802   13.4993    1.1768 H   0  0  0  0  0
   18.2076   13.8841   -0.5442 H   0  0  0  0  0
   20.6079   14.5301    2.7938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
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  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 69  1  0  0  0
M  CHG  1  27  -1
M  END

>  <Chemical Name>
CHEMBL2335049

>  <PubChem CID>
91900068

>  <Formula>
C20H42O5PS-

>  <Molecular Weight>
425.585000

>  <IUPAC Name>
(2-hexadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C20H43O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-23-2)19-25-26(21,22)27/h20H,3-19H2,1-2H3,(H2,21,22,27)/p-1

>  <InChI Key>
ZQTPCGHWXXJLER-UHFFFAOYSA-M

