
 CHEMBL198406

 71 72  0  0  0  0  0  0  0  0999 V2000
   13.0726   -3.7063   -0.4032 C   0  0  0  0  0
   11.8508   -2.8652   -0.0701 C   0  0  0  0  0
   12.1369   -1.3728   -0.2323 C   0  0  0  0  0
   10.9064   -0.5316    0.1107 C   0  0  0  0  0
   11.1866    0.9610   -0.0667 C   0  0  0  0  0
    9.9586    1.8033    0.2833 C   0  0  0  0  0
   10.2379    3.2929    0.0851 C   0  0  0  0  0
    9.0163    4.1443    0.4390 C   0  0  0  0  0
    9.2939    5.6096    0.2171 C   0  0  0  0  0
    9.0445    6.1972   -1.0292 C   0  0  0  0  0
    9.3580    7.5389   -1.2544 C   0  0  0  0  0
    9.9258    8.3157   -0.2382 C   0  0  0  0  0
   10.1730    7.7292    1.0089 C   0  0  0  0  0
    9.8594    6.3874    1.2343 C   0  0  0  0  0
   10.3208    9.7470   -0.5015 C   0  0  0  0  0
   11.7571    9.8392   -1.0224 C   0  0  0  0  0
   12.1506   11.2877   -1.3093 C   0  0  0  0  0
   13.5919   11.3843   -1.8117 C   0  0  0  0  0
   13.9744   12.8351   -2.1097 C   0  0  0  0  0
   15.4353   12.9489   -2.5450 C   0  0  0  0  0
   15.8391   14.3875   -2.8710 C   0  0  0  0  0
   15.6238   15.2287   -1.7295 O   0  0  0  0  0
   16.8565   15.9398   -1.5664 C   0  0  0  0  0
   17.8851   14.9782   -2.1106 C   0  0  0  0  0
   17.2213   14.4189   -3.2510 O   0  0  0  0  0
   19.2038   15.6383   -2.4703 C   0  0  0  0  0
   19.8108   16.1177   -1.2828 O   0  0  0  0  0
   21.0893   17.1079   -1.3912 P   0  0  0  0  0
   22.4788   16.4746   -2.5808 S   0  0  0  0  0
   20.3256   18.3849   -2.0184 O   0  0  0  0  0
   21.4034   17.5802    0.0021 O   0  0  0  0  0
   12.8440   -4.7700   -0.2843 H   0  0  0  0  0
   13.9091   -3.4623    0.2594 H   0  0  0  0  0
   13.3929   -3.5410   -1.4368 H   0  0  0  0  0
   11.5393   -3.0752    0.9597 H   0  0  0  0  0
   11.0227   -3.1585   -0.7259 H   0  0  0  0  0
   12.4466   -1.1681   -1.2644 H   0  0  0  0  0
   12.9716   -1.0849    0.4184 H   0  0  0  0  0
   10.6040   -0.7285    1.1464 H   0  0  0  0  0
   10.0685   -0.8263   -0.5326 H   0  0  0  0  0
   11.4837    1.1575   -1.1042 H   0  0  0  0  0
   12.0283    1.2561    0.5718 H   0  0  0  0  0
    9.6700    1.6179    1.3250 H   0  0  0  0  0
    9.1132    1.5013   -0.3465 H   0  0  0  0  0
   10.5288    3.4741   -0.9576 H   0  0  0  0  0
   11.0920    3.5918    0.7061 H   0  0  0  0  0
    8.7282    3.9802    1.4850 H   0  0  0  0  0
    8.1524    3.8401   -0.1653 H   0  0  0  0  0
    8.6196    5.6087   -1.8386 H   0  0  0  0  0
    9.1713    7.9710   -2.2350 H   0  0  0  0  0
   10.6272    8.3108    1.8077 H   0  0  0  0  0
   10.0756    5.9486    2.2057 H   0  0  0  0  0
   10.2128   10.3320    0.4206 H   0  0  0  0  0
    9.6250   10.1905   -1.2249 H   0  0  0  0  0
   11.8617    9.2434   -1.9382 H   0  0  0  0  0
   12.4482    9.4090   -0.2862 H   0  0  0  0  0
   12.0406   11.8851   -0.3961 H   0  0  0  0  0
   11.4707   11.7118   -2.0579 H   0  0  0  0  0
   13.7102   10.7791   -2.7188 H   0  0  0  0  0
   14.2714   10.9708   -1.0563 H   0  0  0  0  0
   13.8061   13.4433   -1.2132 H   0  0  0  0  0
   13.3234   13.2318   -2.8979 H   0  0  0  0  0
   15.6257   12.3126   -3.4183 H   0  0  0  0  0
   16.0778   12.5646   -1.7423 H   0  0  0  0  0
   15.2456   14.7719   -3.7080 H   0  0  0  0  0
   16.7902   16.8599   -2.1581 H   0  0  0  0  0
   17.0084   16.1961   -0.5146 H   0  0  0  0  0
   18.0526   14.1691   -1.3880 H   0  0  0  0  0
   19.0439   16.4541   -3.1844 H   0  0  0  0  0
   19.8555   14.9026   -2.9511 H   0  0  0  0  0
   20.0362   18.8686   -1.2233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 10 49  1  0  0  0
 11 12  2  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 18 60  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 66  1  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 68  1  0  0  0
 26 27  1  0  0  0
 26 69  1  0  0  0
 26 70  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 71  1  0  0  0
M  CHG  1  31  -1
M  END

>  <Chemical Name>
CHEMBL198406

>  <PubChem CID>
58758382

>  <Formula>
C24H40O5PS-

>  <Molecular Weight>
471.613000

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

>  <XlogP>
8.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H41O5PS/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)/p-1

>  <InChI Key>
ABVKUFQLUUADAN-UHFFFAOYSA-M

