
 CHEMBL2335050

 73 71  0  0  0  0  0  0  0  0999 V2000
    4.8723   13.3998   -0.8279 C   0  0  0  0  0
    6.2426   13.9207   -0.4232 C   0  0  0  0  0
    7.3391   13.3906   -1.3474 C   0  0  0  0  0
    8.7300   13.9552   -1.0359 C   0  0  0  0  0
    9.2190   13.7360    0.3969 C   0  0  0  0  0
    9.3261   12.2716    0.8311 C   0  0  0  0  0
   10.5320   11.5564    0.2167 C   0  0  0  0  0
   10.7847   10.1460    0.7664 C   0  0  0  0  0
   10.7197    9.9266    2.2849 C   0  0  0  0  0
   11.8583   10.5382    3.1118 C   0  0  0  0  0
   11.7692   12.0527    3.2874 C   0  0  0  0  0
   12.9551   12.6244    4.0551 C   0  0  0  0  0
   12.9392   14.1597    4.0000 C   0  0  0  0  0
   14.1957   14.7299    4.6484 C   0  0  0  0  0
   14.1887   16.2555    4.7568 C   0  0  0  0  0
   15.1124   16.7908    5.8592 C   0  0  0  0  0
   16.5040   16.1606    5.9039 C   0  0  0  0  0
   17.2005   16.5296    7.1016 O   0  0  0  0  0
   17.3573   15.4517    8.0505 C   0  0  0  0  0
   18.7792   15.5416    8.6458 C   0  0  0  0  0
   19.6874   14.7458    7.8692 O   0  0  0  0  0
   20.3074   15.4739    6.8186 C   0  0  0  0  0
   16.3163   15.5520    9.1781 C   0  0  0  0  0
   14.9968   15.3673    8.7080 O   0  0  0  0  0
   14.2903   13.9303    8.6776 P   0  0  0  0  0
   12.4182   13.9703    8.1880 S   0  0  0  0  0
   15.1660   13.1342    7.6006 O   0  0  0  0  0
   14.4828   13.1719    9.9738 O   0  0  0  0  0
   12.6333   12.2733   10.3123 Na  0  0  0  0  0
    4.8479   12.3060   -0.8061 H   0  0  0  0  0
    4.6084   13.7314   -1.8363 H   0  0  0  0  0
    4.1082   13.7701   -0.1370 H   0  0  0  0  0
    6.2334   15.0169   -0.4451 H   0  0  0  0  0
    6.4336   13.6159    0.6109 H   0  0  0  0  0
    7.0922   13.6514   -2.3853 H   0  0  0  0  0
    7.3634   12.2952   -1.3063 H   0  0  0  0  0
    8.7201   15.0355   -1.2318 H   0  0  0  0  0
    9.4525   13.5252   -1.7401 H   0  0  0  0  0
    8.5486   14.2594    1.0902 H   0  0  0  0  0
   10.1956   14.2222    0.5141 H   0  0  0  0  0
    8.4090   11.7194    0.6049 H   0  0  0  0  0
    9.4080   12.2787    1.9208 H   0  0  0  0  0
   11.4389   12.1595    0.3352 H   0  0  0  0  0
   10.3872   11.4742   -0.8684 H   0  0  0  0  0
   11.7612    9.8014    0.3965 H   0  0  0  0  0
   10.0417    9.4785    0.3084 H   0  0  0  0  0
   10.7637    8.8397    2.4438 H   0  0  0  0  0
    9.7493   10.2373    2.6826 H   0  0  0  0  0
   12.8229   10.2620    2.6664 H   0  0  0  0  0
   11.8348   10.0773    4.1106 H   0  0  0  0  0
   10.8380   12.3121    3.8041 H   0  0  0  0  0
   11.7496   12.5410    2.3154 H   0  0  0  0  0
   13.8915   12.2537    3.6237 H   0  0  0  0  0
   12.9204   12.2847    5.0965 H   0  0  0  0  0
   12.0453   14.5301    4.5157 H   0  0  0  0  0
   12.8803   14.5014    2.9605 H   0  0  0  0  0
   15.0716   14.4134    4.0704 H   0  0  0  0  0
   14.2926   14.2954    5.6412 H   0  0  0  0  0
   13.1712   16.6117    4.9721 H   0  0  0  0  0
   14.4731   16.6889    3.7900 H   0  0  0  0  0
   14.6094   16.6636    6.8194 H   0  0  0  0  0
   15.2153   17.8776    5.7480 H   0  0  0  0  0
   17.0896   16.5486    5.0632 H   0  0  0  0  0
   16.4798   15.0748    5.7870 H   0  0  0  0  0
   17.2709   14.4887    7.5395 H   0  0  0  0  0
   18.7974   15.1015    9.6492 H   0  0  0  0  0
   19.1376   16.5752    8.7219 H   0  0  0  0  0
   19.6158   16.1552    6.3176 H   0  0  0  0  0
   20.6798   14.7547    6.0821 H   0  0  0  0  0
   21.1575   16.0320    7.2177 H   0  0  0  0  0
   16.3553   16.5521    9.6240 H   0  0  0  0  0
   16.5255   14.8257    9.9700 H   0  0  0  0  0
   15.9828   12.7957    8.0009 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
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 14 15  1  0  0  0
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 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
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 17 18  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 22 68  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 71  1  0  0  0
 23 72  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 73  1  0  0  0
M  CHG  2  28  -1  29   1
M  END

>  <Chemical Name>
CHEMBL2335050

>  <PubChem CID>
71718248

>  <Formula>
C21H44NaO5PS

>  <Molecular Weight>
462.602000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H45O5PS.Na/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);/q;+1/p-1

>  <InChI Key>
JZDLPGVYJPWQNT-UHFFFAOYSA-M

