
 CHEMBL199400

 69 68  0  0  0  0  0  0  0  0999 V2000
    8.1284   -2.5101   -4.2511 C   0  0  0  0  0
    8.3856   -1.0812   -3.7955 C   0  0  0  0  0
    9.7372   -0.5704   -4.2959 C   0  0  0  0  0
    9.9529    0.9266   -4.0508 C   0  0  0  0  0
   10.0882    1.2998   -2.5708 C   0  0  0  0  0
   10.2236    2.8113   -2.3350 C   0  0  0  0  0
   11.4910    3.4059   -2.9506 C   0  0  0  0  0
   11.6539    4.8713   -2.6442 C   0  0  0  0  0
   12.6355    5.3477   -1.8647 C   0  0  0  0  0
   12.9361    6.8032   -1.6293 C   0  0  0  0  0
   14.2897    7.1462   -2.2612 C   0  0  0  0  0
   14.8777    8.4864   -1.8153 C   0  0  0  0  0
   14.1216    9.7046   -2.3476 C   0  0  0  0  0
   14.9180   11.0069   -2.1831 C   0  0  0  0  0
   15.2396   11.4134   -0.7403 C   0  0  0  0  0
   14.0259   11.6533    0.1605 C   0  0  0  0  0
   13.1540   12.8255   -0.2964 C   0  0  0  0  0
   11.9259   12.9978    0.5868 C   0  0  0  0  0
   12.2723   13.2800    1.9351 O   0  0  0  0  0
   11.1823   14.0523    2.4491 C   0  0  0  0  0
   10.3594   14.4842    1.2448 C   0  0  0  0  0
   11.1202   14.0711    0.1019 O   0  0  0  0  0
    8.9816   13.8334    1.1886 C   0  0  0  0  0
    8.1888   14.1974    2.3044 O   0  0  0  0  0
    6.6764   13.6369    2.3137 P   0  0  0  0  0
    6.5357   11.7232    2.5532 S   0  0  0  0  0
    6.0953   14.4581    3.5579 O   0  0  0  0  0
    5.9516   14.1423    1.0863 O   0  0  0  0  0
    4.9626   12.3313   -0.1232 K   0  0  0  0  0
    7.1570   -2.8555   -3.8844 H   0  0  0  0  0
    8.8976   -3.1888   -3.8706 H   0  0  0  0  0
    8.1202   -2.5774   -5.3437 H   0  0  0  0  0
    8.3493   -1.0486   -2.7014 H   0  0  0  0  0
    7.5805   -0.4378   -4.1689 H   0  0  0  0  0
    9.8068   -0.7474   -5.3765 H   0  0  0  0  0
   10.5473   -1.1445   -3.8303 H   0  0  0  0  0
    9.1304    1.4936   -4.5023 H   0  0  0  0  0
   10.8669    1.2156   -4.5822 H   0  0  0  0  0
   10.9540    0.7813   -2.1399 H   0  0  0  0  0
    9.2066    0.9545   -2.0193 H   0  0  0  0  0
   10.2308    2.9879   -1.2521 H   0  0  0  0  0
    9.3385    3.3231   -2.7312 H   0  0  0  0  0
   11.4681    3.3026   -4.0412 H   0  0  0  0  0
   12.3653    2.8418   -2.6022 H   0  0  0  0  0
   10.9739    5.5590   -3.1443 H   0  0  0  0  0
   13.3107    4.6456   -1.3759 H   0  0  0  0  0
   12.9626    6.9824   -0.5484 H   0  0  0  0  0
   12.1497    7.4426   -2.0460 H   0  0  0  0  0
   14.1987    7.1273   -3.3555 H   0  0  0  0  0
   15.0184    6.3677   -2.0008 H   0  0  0  0  0
   15.9123    8.5280   -2.1772 H   0  0  0  0  0
   14.9240    8.5183   -0.7213 H   0  0  0  0  0
   13.1439    9.7890   -1.8608 H   0  0  0  0  0
   13.9245    9.5672   -3.4185 H   0  0  0  0  0
   14.3766   11.8172   -2.6835 H   0  0  0  0  0
   15.8667   10.9070   -2.7257 H   0  0  0  0  0
   15.8469   12.3268   -0.7653 H   0  0  0  0  0
   15.8713   10.6460   -0.2779 H   0  0  0  0  0
   14.3921   11.8560    1.1749 H   0  0  0  0  0
   13.4228   10.7409    0.2287 H   0  0  0  0  0
   12.8188   12.6843   -1.3298 H   0  0  0  0  0
   13.7488   13.7477   -0.2859 H   0  0  0  0  0
   11.3291   12.0773    0.5687 H   0  0  0  0  0
   10.6208   13.4479    3.1688 H   0  0  0  0  0
   11.5946   14.9151    2.9829 H   0  0  0  0  0
   10.2456   15.5739    1.2307 H   0  0  0  0  0
    9.0796   12.7438    1.1436 H   0  0  0  0  0
    8.4788   14.1427    0.2653 H   0  0  0  0  0
    5.9834   15.3901    3.3065 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  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 66  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
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 69  1  0  0  0
M  CHG  2  28  -1  29   1
M  END

>  <Chemical Name>
CHEMBL199400

>  <PubChem CID>
44406674

>  <Formula>
C21H40KO5PS

>  <Molecular Weight>
474.678000

>  <IUPAC Name>
potassium;[(2R,4R)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCC=CCCCCCCCCC1OCC(O1)COP(=S)(O)[O-].[K+]

>  <Isomeric SMILES>
CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](O1)COP(=S)(O)[O-].[K+]

>  <InChI Std. ID>
InChI=1S/C21H41O5PS.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-18-20(26-21)19-25-27(22,23)28;/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,28);/q;+1/p-1/b9-8+;/t20-,21-;/m1./s1

>  <InChI Key>
GZNAXGFXPWIGJD-XHYZWKIJSA-M

