
 CHEMBL425218

 69 68  0  0  0  0  0  0  0  0999 V2000
   19.9886    2.7434    3.2354 C   0  0  0  0  0
   19.4634    3.8610    2.3469 C   0  0  0  0  0
   18.4825    4.7647    3.0977 C   0  0  0  0  0
   18.0348    5.9711    2.2656 C   0  0  0  0  0
   17.0460    5.6498    1.1383 C   0  0  0  0  0
   15.6198    5.4289    1.6559 C   0  0  0  0  0
   14.5976    5.1065    0.5599 C   0  0  0  0  0
   14.4998    6.1432   -0.5260 C   0  0  0  0  0
   13.6010    7.1409   -0.5600 C   0  0  0  0  0
   13.5349    8.1541   -1.6738 C   0  0  0  0  0
   13.6297    9.6041   -1.1845 C   0  0  0  0  0
   13.5618   10.5690   -2.3759 C   0  0  0  0  0
   13.8168   12.0342   -2.0139 C   0  0  0  0  0
   12.7487   12.7278   -1.1618 C   0  0  0  0  0
   11.5923   13.3630   -1.9472 C   0  0  0  0  0
   10.5261   12.3672   -2.3999 C   0  0  0  0  0
    9.2618   13.0789   -2.9045 C   0  0  0  0  0
    8.1983   12.1185   -3.4429 C   0  0  0  0  0
    8.6457   11.5176   -4.6610 O   0  0  0  0  0
    8.2177   10.1551   -4.5570 C   0  0  0  0  0
    8.3572    9.8772   -3.0775 C   0  0  0  0  0
    7.8792   11.1003   -2.4844 O   0  0  0  0  0
    7.5630    8.6852   -2.5594 C   0  0  0  0  0
    8.3273    7.4849   -2.5338 O   0  0  0  0  0
    8.6169    6.7180   -3.9239 P   0  0  0  0  0
   10.4299    7.0158   -4.5200 S   0  0  0  0  0
    8.6067    5.2259   -3.2850 O   0  0  0  0  0
    7.4075    6.7563   -4.7978 O   0  0  0  0  0
   11.1889    5.2440   -2.2686 K   0  0  0  0  0
   20.7756    2.1866    2.7168 H   0  0  0  0  0
   19.1894    2.0415    3.4933 H   0  0  0  0  0
   20.4115    3.1403    4.1639 H   0  0  0  0  0
   18.9841    3.4194    1.4669 H   0  0  0  0  0
   20.3119    4.4565    1.9899 H   0  0  0  0  0
   18.9797    5.1443    3.9995 H   0  0  0  0  0
   17.6186    4.1842    3.4387 H   0  0  0  0  0
   18.9214    6.4490    1.8307 H   0  0  0  0  0
   17.5846    6.7142    2.9354 H   0  0  0  0  0
   17.3792    4.7803    0.5623 H   0  0  0  0  0
   17.0462    6.5030    0.4496 H   0  0  0  0  0
   15.2900    6.3220    2.2014 H   0  0  0  0  0
   15.6136    4.6023    2.3759 H   0  0  0  0  0
   13.6150    4.9665    1.0276 H   0  0  0  0  0
   14.8496    4.1451    0.0946 H   0  0  0  0  0
   15.2345    6.0578   -1.3270 H   0  0  0  0  0
   12.8874    7.2586    0.2535 H   0  0  0  0  0
   12.5843    8.0171   -2.1992 H   0  0  0  0  0
   14.3313    7.9655   -2.4047 H   0  0  0  0  0
   14.5698    9.7510   -0.6389 H   0  0  0  0  0
   12.8113    9.8112   -0.4856 H   0  0  0  0  0
   12.6025   10.4549   -2.8867 H   0  0  0  0  0
   14.3302   10.2744   -3.1026 H   0  0  0  0  0
   13.9688   12.6048   -2.9384 H   0  0  0  0  0
   14.7696   12.0835   -1.4707 H   0  0  0  0  0
   13.2520   13.5507   -0.6365 H   0  0  0  0  0
   12.3648   12.0640   -0.3805 H   0  0  0  0  0
   11.9792   13.9135   -2.8134 H   0  0  0  0  0
   11.1188   14.1073   -1.2942 H   0  0  0  0  0
   10.2637   11.7152   -1.5587 H   0  0  0  0  0
   10.9258   11.7394   -3.2005 H   0  0  0  0  0
    9.5392   13.7878   -3.6940 H   0  0  0  0  0
    8.8321   13.6503   -2.0729 H   0  0  0  0  0
    7.2798   12.6761   -3.6585 H   0  0  0  0  0
    7.1782   10.0991   -4.8980 H   0  0  0  0  0
    8.8389    9.5270   -5.1949 H   0  0  0  0  0
    9.4139    9.7766   -2.8046 H   0  0  0  0  0
    6.6307    8.5355   -3.1141 H   0  0  0  0  0
    7.2638    8.8764   -1.5224 H   0  0  0  0  0
    7.6581    4.9780   -3.3428 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>
CHEMBL425218

>  <PubChem CID>
44406620

>  <Formula>
C21H40KO5PS

>  <Molecular Weight>
474.678000

>  <IUPAC Name>
potassium;[(2S,4S)-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-;/m0./s1

>  <InChI Key>
GZNAXGFXPWIGJD-IETPPXJMSA-M

