
 CHEMBL2335051

 75 73  0  0  0  0  0  0  0  0999 V2000
   16.4125    3.6056    5.7296 C   0  0  0  0  0
   15.7751    4.9181    6.1607 C   0  0  0  0  0
   16.1073    5.2590    7.6131 C   0  0  0  0  0
   15.7093    6.6721    8.0550 C   0  0  0  0  0
   14.2195    6.9124    8.3307 C   0  0  0  0  0
   13.2628    6.9215    7.1354 C   0  0  0  0  0
   13.6754    7.8697    6.0075 C   0  0  0  0  0
   12.7501    7.7331    4.7944 C   0  0  0  0  0
   13.1209    8.7377    3.6992 C   0  0  0  0  0
   12.1596    8.7202    2.5062 C   0  0  0  0  0
   12.1159    7.4087    1.7162 C   0  0  0  0  0
   13.4252    7.0225    1.0227 C   0  0  0  0  0
   13.9134    7.9719   -0.0785 C   0  0  0  0  0
   12.9179    8.3750   -1.1754 C   0  0  0  0  0
   12.6216    7.3293   -2.2581 C   0  0  0  0  0
   11.7949    6.1385   -1.7810 C   0  0  0  0  0
   11.3082    5.2549   -2.9312 C   0  0  0  0  0
   10.6769    3.9928   -2.3913 C   0  0  0  0  0
   10.0921    3.9183   -1.3192 O   0  0  0  0  0
   10.8699    2.9721   -3.2625 O   0  0  0  0  0
   10.4812    1.6152   -2.9121 C   0  0  0  0  0
   11.4298    1.0366   -1.8534 C   0  0  0  0  0
   11.1698   -0.3373   -1.5593 O   0  0  0  0  0
   11.6509   -1.2281   -2.5582 C   0  0  0  0  0
    9.0129    1.4474   -2.5109 C   0  0  0  0  0
    8.1799    1.9374   -3.5493 O   0  0  0  0  0
    6.6393    2.2490   -3.2076 P   0  0  0  0  0
    5.7729    3.2683   -4.5876 S   0  0  0  0  0
    6.0559    0.7764   -2.9889 O   0  0  0  0  0
    6.5590    2.9613   -1.8756 O   0  0  0  0  0
    6.0640    4.8862   -2.1678 Na  0  0  0  0  0
   17.5035    3.6885    5.7125 H   0  0  0  0  0
   16.0764    3.3382    4.7233 H   0  0  0  0  0
   16.1364    2.7922    6.4078 H   0  0  0  0  0
   14.6970    4.8176    6.0288 H   0  0  0  0  0
   16.1184    5.7168    5.4940 H   0  0  0  0  0
   17.1944    5.1720    7.7432 H   0  0  0  0  0
   15.6560    4.5185    8.2841 H   0  0  0  0  0
   16.1027    7.4146    7.3531 H   0  0  0  0  0
   16.2334    6.8635    9.0015 H   0  0  0  0  0
   14.1313    7.8843    8.8345 H   0  0  0  0  0
   13.8658    6.1671    9.0544 H   0  0  0  0  0
   12.2723    7.2243    7.4998 H   0  0  0  0  0
   13.1277    5.9052    6.7567 H   0  0  0  0  0
   14.6983    7.6639    5.6799 H   0  0  0  0  0
   13.6564    8.9011    6.3787 H   0  0  0  0  0
   11.7093    7.8882    5.1026 H   0  0  0  0  0
   12.8270    6.7103    4.4070 H   0  0  0  0  0
   14.1484    8.5619    3.3623 H   0  0  0  0  0
   13.1066    9.7475    4.1282 H   0  0  0  0  0
   12.4202    9.5446    1.8323 H   0  0  0  0  0
   11.1471    8.9359    2.8705 H   0  0  0  0  0
   11.3114    7.4765    0.9761 H   0  0  0  0  0
   11.8210    6.5904    2.3834 H   0  0  0  0  0
   13.3190    6.0136    0.6169 H   0  0  0  0  0
   14.2203    6.9307    1.7722 H   0  0  0  0  0
   14.8033    7.5332   -0.5474 H   0  0  0  0  0
   14.2605    8.8933    0.4068 H   0  0  0  0  0
   13.3577    9.2390   -1.6932 H   0  0  0  0  0
   11.9834    8.7435   -0.7410 H   0  0  0  0  0
   13.5613    6.9753   -2.6987 H   0  0  0  0  0
   12.0721    7.8325   -3.0638 H   0  0  0  0  0
   10.9304    6.4893   -1.2038 H   0  0  0  0  0
   12.3983    5.5142   -1.1159 H   0  0  0  0  0
   12.1646    4.9812   -3.5588 H   0  0  0  0  0
   10.5742    5.7811   -3.5500 H   0  0  0  0  0
   10.6131    1.0622   -3.8481 H   0  0  0  0  0
   11.3140    1.5871   -0.9139 H   0  0  0  0  0
   12.4765    1.1716   -2.1515 H   0  0  0  0  0
   11.4582   -2.2515   -2.2242 H   0  0  0  0  0
   12.7288   -1.1042   -2.6977 H   0  0  0  0  0
   11.1267   -1.0765   -3.5057 H   0  0  0  0  0
    8.7925    1.9649   -1.5747 H   0  0  0  0  0
    8.7769    0.3875   -2.3634 H   0  0  0  0  0
    6.2839    0.4451   -2.1011 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  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 61  1  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 17 66  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 22 23  1  0  0  0
 22 68  1  0  0  0
 22 69  1  0  0  0
 23 24  1  0  0  0
 24 70  1  0  0  0
 24 71  1  0  0  0
 24 72  1  0  0  0
 25 26  1  0  0  0
 25 73  1  0  0  0
 25 74  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 75  1  0  0  0
M  CHG  2  30  -1  31   1
M  END

>  <Chemical Name>
CHEMBL2335051

>  <PubChem CID>
71569056

>  <Formula>
C22H44NaO6PS

>  <Molecular Weight>
490.612000

>  <IUPAC Name>
sodium;[1-[hydroxy(oxido)phosphinothioyl]oxy-3-methoxypropan-2-yl] octadecanoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H45O6PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)28-21(19-26-2)20-27-29(24,25)30;/h21H,3-20H2,1-2H3,(H2,24,25,30);/q;+1/p-1

>  <InChI Key>
KTWPYUZVWBPKHU-UHFFFAOYSA-M

