
 CHEMBL198406

 72 72  0  0  0  0  0  0  0  0999 V2000
   13.3728   -4.5401   -2.7433 C   0  0  0  0  0
   14.2781   -3.9676   -1.6655 C   0  0  0  0  0
   13.5471   -3.4016   -0.4448 C   0  0  0  0  0
   12.8939   -2.0299   -0.6430 C   0  0  0  0  0
   11.5328   -2.0812   -1.3377 C   0  0  0  0  0
   10.7984   -0.7382   -1.3290 C   0  0  0  0  0
   11.5199    0.3624   -2.1134 C   0  0  0  0  0
   10.6538    1.6204   -2.1784 C   0  0  0  0  0
   11.3414    2.7789   -2.8541 C   0  0  0  0  0
   11.1765    3.0119   -4.2246 C   0  0  0  0  0
   11.7539    4.1322   -4.8261 C   0  0  0  0  0
   12.5244    5.0262   -4.0734 C   0  0  0  0  0
   12.7356    4.7595   -2.7126 C   0  0  0  0  0
   12.1501    3.6458   -2.1112 C   0  0  0  0  0
   13.0583    6.2989   -4.6880 C   0  0  0  0  0
   12.0001    7.4094   -4.7469 C   0  0  0  0  0
   11.5763    7.9217   -3.3623 C   0  0  0  0  0
   10.5390    9.0495   -3.4143 C   0  0  0  0  0
    9.2167    8.5988   -4.0348 C   0  0  0  0  0
    8.1452    9.6875   -3.9847 C   0  0  0  0  0
    6.9376    9.3029   -4.8324 C   0  0  0  0  0
    6.3471    8.0822   -4.3499 O   0  0  0  0  0
    4.9847    8.2204   -4.7850 C   0  0  0  0  0
    4.6921    9.6956   -4.6240 C   0  0  0  0  0
    5.9629   10.3404   -4.8293 O   0  0  0  0  0
    3.6558   10.1971   -5.6267 C   0  0  0  0  0
    2.4961    9.3862   -5.6858 O   0  0  0  0  0
    1.5391    9.2833   -4.3736 P   0  0  0  0  0
    0.7898   10.9763   -3.8564 S   0  0  0  0  0
    0.4362    8.2949   -4.9696 O   0  0  0  0  0
    2.2908    8.4263   -3.3878 O   0  0  0  0  0
    6.3063    5.9123   -2.8838 K   0  0  0  0  0
   13.9554   -5.1696   -3.4241 H   0  0  0  0  0
   12.9242   -3.7509   -3.3503 H   0  0  0  0  0
   12.5761   -5.1545   -2.3133 H   0  0  0  0  0
   14.9371   -3.2077   -2.1017 H   0  0  0  0  0
   14.9294   -4.7783   -1.3149 H   0  0  0  0  0
   14.2981   -3.2860    0.3482 H   0  0  0  0  0
   12.8156   -4.1252   -0.0668 H   0  0  0  0  0
   13.5816   -1.3721   -1.1857 H   0  0  0  0  0
   12.7525   -1.5834    0.3499 H   0  0  0  0  0
   10.8985   -2.8210   -0.8342 H   0  0  0  0  0
   11.6395   -2.4062   -2.3743 H   0  0  0  0  0
   10.6426   -0.4111   -0.2934 H   0  0  0  0  0
    9.8023   -0.8935   -1.7624 H   0  0  0  0  0
   11.7457    0.0125   -3.1283 H   0  0  0  0  0
   12.4777    0.5976   -1.6351 H   0  0  0  0  0
   10.3628    1.9272   -1.1655 H   0  0  0  0  0
    9.7154    1.4020   -2.7029 H   0  0  0  0  0
   10.5865    2.3286   -4.8319 H   0  0  0  0  0
   11.6003    4.3062   -5.8904 H   0  0  0  0  0
   13.3421    5.4316   -2.1109 H   0  0  0  0  0
   12.3164    3.4701   -1.0524 H   0  0  0  0  0
   13.4055    6.0764   -5.7046 H   0  0  0  0  0
   13.9415    6.6445   -4.1383 H   0  0  0  0  0
   11.1296    7.0385   -5.2979 H   0  0  0  0  0
   12.4080    8.2487   -5.3238 H   0  0  0  0  0
   12.4626    8.2864   -2.8285 H   0  0  0  0  0
   11.1603    7.1034   -2.7641 H   0  0  0  0  0
   10.9449    9.8994   -3.9759 H   0  0  0  0  0
   10.3569    9.4002   -2.3917 H   0  0  0  0  0
    8.8557    7.7025   -3.5144 H   0  0  0  0  0
    9.3807    8.3180   -5.0815 H   0  0  0  0  0
    8.5472   10.6436   -4.3399 H   0  0  0  0  0
    7.8350    9.8457   -2.9449 H   0  0  0  0  0
    7.2456    9.1400   -5.8730 H   0  0  0  0  0
    4.9270    7.8847   -5.8263 H   0  0  0  0  0
    4.3537    7.5677   -4.1791 H   0  0  0  0  0
    4.3903    9.9170   -3.5947 H   0  0  0  0  0
    4.0977   10.1980   -6.6293 H   0  0  0  0  0
    3.3940   11.2403   -5.4255 H   0  0  0  0  0
    0.7705    7.3992   -4.8356 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
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 18 19  1  0  0  0
 18 60  1  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 66  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 69  1  0  0  0
 26 27  1  0  0  0
 26 70  1  0  0  0
 26 71  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 72  1  0  0  0
M  CHG  2  31  -1  32   1
M  END

>  <Chemical Name>
CHEMBL198406

>  <PubChem CID>
44406671

>  <Formula>
C24H40KO5PS

>  <Molecular Weight>
510.711000

>  <IUPAC Name>
potassium;hydroxy-[[2-[6-(4-octylphenyl)hexyl]-1,3-dioxolan-4-yl]methoxy]-oxido-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CCCCCCC2OCC(O2)COP(=S)(O)[O-].[K+]

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CCCCCCC2OCC(O2)COP(=S)(O)[O-].[K+]

>  <InChI Std. ID>
InChI=1S/C24H41O5PS.K/c1-2-3-4-5-6-9-12-21-15-17-22(18-16-21)13-10-7-8-11-14-24-27-19-23(29-24)20-28-30(25,26)31;/h15-18,23-24H,2-14,19-20H2,1H3,(H2,25,26,31);/q;+1/p-1

>  <InChI Key>
OMDAYFVWUVKKAV-UHFFFAOYSA-M

