
 CHEMBL2335050

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.6328    0.0739    0.1094 C   0  0  0  0  0
    2.1511    0.0696    0.1873 C   0  0  0  0  0
    2.7208    1.4832    0.0756 C   0  0  0  0  0
    4.2483    1.4734    0.1460 C   0  0  0  0  0
    4.8171    2.8896    0.0518 C   0  0  0  0  0
    6.3449    2.8790    0.1094 C   0  0  0  0  0
    6.9115    4.2968    0.0315 C   0  0  0  0  0
    8.4397    4.2861    0.0695 C   0  0  0  0  0
    9.0044    5.7050   -0.0003 C   0  0  0  0  0
   10.5329    5.6936    0.0056 C   0  0  0  0  0
   11.0966    7.1125   -0.0674 C   0  0  0  0  0
   12.6246    7.0995   -0.0983 C   0  0  0  0  0
   13.1879    8.5184   -0.1738 C   0  0  0  0  0
   14.7158    8.5061   -0.2040 C   0  0  0  0  0
   15.2785    9.9261   -0.2614 C   0  0  0  0  0
   16.8024    9.9197   -0.1819 C   0  0  0  0  0
   17.3718   11.3328   -0.1982 C   0  0  0  0  0
   18.7682   11.2430    0.0775 O   0  0  0  0  0
   19.3798   12.5376    0.2485 C   0  0  0  0  0
   19.1679   13.0408    1.6916 C   0  0  0  0  0
   18.8318   14.4322    1.6840 O   0  0  0  0  0
   18.7525   14.9575    3.0012 C   0  0  0  0  0
   20.8745   12.3830   -0.0627 C   0  0  0  0  0
   21.5073   13.6498   -0.0809 O   0  0  0  0  0
   23.0871   13.7400   -0.4299 P   0  0  0  0  0
   24.2020   12.6653    0.7344 S   0  0  0  0  0
   23.0303   13.1159   -1.9183 O   0  0  0  0  0
   23.4105   15.1852   -0.6991 O   0  0  0  0  0
    0.2460   -0.9461    0.1964 H   0  0  0  0  0
    0.2906    0.4871   -0.8447 H   0  0  0  0  0
    0.2003    0.6717    0.9180 H   0  0  0  0  0
    2.5509   -0.5583   -0.6175 H   0  0  0  0  0
    2.4614   -0.3826    1.1365 H   0  0  0  0  0
    2.3191    2.1061    0.8840 H   0  0  0  0  0
    2.4000    1.9357   -0.8707 H   0  0  0  0  0
    4.6497    0.8604   -0.6703 H   0  0  0  0  0
    4.5706    1.0105    1.0867 H   0  0  0  0  0
    4.4221    3.4993    0.8735 H   0  0  0  0  0
    4.4884    3.3569   -0.8846 H   0  0  0  0  0
    6.7393    2.2787   -0.7196 H   0  0  0  0  0
    6.6756    2.4022    1.0401 H   0  0  0  0  0
    6.5266    4.8930    0.8678 H   0  0  0  0  0
    6.5710    4.7788   -0.8931 H   0  0  0  0  0
    8.8234    3.6954   -0.7712 H   0  0  0  0  0
    8.7828    3.7991    0.9904 H   0  0  0  0  0
    8.6367    6.2897    0.8516 H   0  0  0  0  0
    8.6450    6.1994   -0.9111 H   0  0  0  0  0
   10.8986    5.1082   -0.8469 H   0  0  0  0  0
   10.8948    5.2002    0.9159 H   0  0  0  0  0
   10.7501    7.6903    0.7981 H   0  0  0  0  0
   10.7158    7.6146   -0.9650 H   0  0  0  0  0
   12.9706    6.5205   -0.9632 H   0  0  0  0  0
   13.0065    6.5989    0.7999 H   0  0  0  0  0
   12.8423    9.0954    0.6930 H   0  0  0  0  0
   12.8054    9.0213   -1.0703 H   0  0  0  0  0
   15.0655    7.9370   -1.0738 H   0  0  0  0  0
   15.0939    7.9953    0.6899 H   0  0  0  0  0
   14.8740   10.5130    0.5725 H   0  0  0  0  0
   14.9557   10.4160   -1.1880 H   0  0  0  0  0
   17.2275    9.3460   -1.0149 H   0  0  0  0  0
   17.1280    9.4078    0.7325 H   0  0  0  0  0
   16.8728   11.9498    0.5563 H   0  0  0  0  0
   17.2243   11.7902   -1.1831 H   0  0  0  0  0
   18.9497   13.2480   -0.4702 H   0  0  0  0  0
   20.0687   12.8812    2.2956 H   0  0  0  0  0
   18.3503   12.4986    2.1796 H   0  0  0  0  0
   18.6408   16.0438    2.9350 H   0  0  0  0  0
   19.6599   14.7358    3.5734 H   0  0  0  0  0
   17.8760   14.5472    3.5132 H   0  0  0  0  0
   20.9911   11.8966   -1.0375 H   0  0  0  0  0
   21.3418   11.7278    0.6801 H   0  0  0  0  0
   22.8204   13.8914   -2.4691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
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 11 12  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 17 62  1  0  0  0
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 19 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 22 67  1  0  0  0
 22 68  1  0  0  0
 22 69  1  0  0  0
 23 24  1  0  0  0
 23 70  1  0  0  0
 23 71  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 72  1  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL2335050

>  <PubChem CID>
91900067

>  <Formula>
C21H44O5PS-

>  <Molecular Weight>
439.612000

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

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-24-2)20-26-27(22,23)28/h21H,3-20H2,1-2H3,(H2,22,23,28)/p-1

>  <InChI Key>
QHLCTGAOQYVSTN-UHFFFAOYSA-M

