
 CHEMBL2335049

 70 68  0  0  0  0  0  0  0  0999 V2000
    1.7711    0.4848    2.4774 C   0  0  0  0  0
    2.0699    1.9276    2.0997 C   0  0  0  0  0
    1.6879    2.2146    0.6472 C   0  0  0  0  0
    1.8709    3.6817    0.2466 C   0  0  0  0  0
    3.2920    4.2353    0.3823 C   0  0  0  0  0
    4.3174    3.5040   -0.4870 C   0  0  0  0  0
    5.7020    4.1368   -0.3466 C   0  0  0  0  0
    6.7415    3.4250   -1.2151 C   0  0  0  0  0
    8.1216    4.0572   -1.0285 C   0  0  0  0  0
    9.1935    3.3441   -1.8541 C   0  0  0  0  0
   10.5561    4.0471   -1.7959 C   0  0  0  0  0
   11.1697    4.0669   -0.3924 C   0  0  0  0  0
   12.5641    4.7013   -0.3467 C   0  0  0  0  0
   12.6375    6.1719   -0.7737 C   0  0  0  0  0
   11.7174    7.1332   -0.0099 C   0  0  0  0  0
   11.9838    7.2038    1.4939 C   0  0  0  0  0
   13.3073    7.6809    1.7136 O   0  0  0  0  0
   13.6960    7.8984    3.0831 C   0  0  0  0  0
   13.0593    9.1832    3.6472 C   0  0  0  0  0
   13.3457    9.3943    5.0321 O   0  0  0  0  0
   14.6413    9.9347    5.2602 C   0  0  0  0  0
   13.4647    6.6998    4.0154 C   0  0  0  0  0
   14.1923    5.5736    3.5511 O   0  0  0  0  0
   13.9110    4.1486    4.2286 P   0  0  0  0  0
   14.8818    2.6850    3.4272 S   0  0  0  0  0
   14.3351    4.4127    5.7479 O   0  0  0  0  0
   12.4257    3.8531    4.2383 O   0  0  0  0  0
   12.2070    2.0064    3.3569 Na  0  0  0  0  0
    2.0618    0.2973    3.5156 H   0  0  0  0  0
    2.3250   -0.2099    1.8384 H   0  0  0  0  0
    0.7029    0.2663    2.3792 H   0  0  0  0  0
    3.1373    2.1143    2.2572 H   0  0  0  0  0
    1.5178    2.5969    2.7699 H   0  0  0  0  0
    0.6332    1.9516    0.4958 H   0  0  0  0  0
    2.2632    1.5671   -0.0236 H   0  0  0  0  0
    1.2000    4.3007    0.8559 H   0  0  0  0  0
    1.5406    3.8019   -0.7925 H   0  0  0  0  0
    3.6066    4.2108    1.4317 H   0  0  0  0  0
    3.2724    5.2946    0.0948 H   0  0  0  0  0
    4.0003    3.5365   -1.5365 H   0  0  0  0  0
    4.3771    2.4497   -0.1959 H   0  0  0  0  0
    5.6539    5.1962   -0.6281 H   0  0  0  0  0
    6.0145    4.0966    0.7039 H   0  0  0  0  0
    6.4454    3.4850   -2.2698 H   0  0  0  0  0
    6.7820    2.3625   -0.9482 H   0  0  0  0  0
    8.0802    5.1148   -1.3142 H   0  0  0  0  0
    8.3844    4.0176    0.0347 H   0  0  0  0  0
    8.8739    3.3019   -2.9026 H   0  0  0  0  0
    9.2980    2.3065   -1.5128 H   0  0  0  0  0
   11.2408    3.5304   -2.4788 H   0  0  0  0  0
   10.4401    5.0680   -2.1750 H   0  0  0  0  0
   11.2498    3.0360   -0.0260 H   0  0  0  0  0
   10.5138    4.5921    0.3077 H   0  0  0  0  0
   13.2393    4.1212   -0.9888 H   0  0  0  0  0
   12.9586    4.6007    0.6719 H   0  0  0  0  0
   12.4067    6.2494   -1.8423 H   0  0  0  0  0
   13.6765    6.5093   -0.6698 H   0  0  0  0  0
   10.6689    6.8656   -0.1814 H   0  0  0  0  0
   11.8606    8.1337   -0.4359 H   0  0  0  0  0
   11.2578    7.8887    1.9422 H   0  0  0  0  0
   11.8513    6.2154    1.9429 H   0  0  0  0  0
   14.7797    8.0524    3.0330 H   0  0  0  0  0
   11.9692    9.1238    3.5700 H   0  0  0  0  0
   13.3534   10.0572    3.0530 H   0  0  0  0  0
   14.7017   10.9491    4.8579 H   0  0  0  0  0
   15.4193    9.3063    4.8220 H   0  0  0  0  0
   14.8035    9.9777    6.3425 H   0  0  0  0  0
   12.4006    6.4520    4.0806 H   0  0  0  0  0
   13.8199    6.9304    5.0249 H   0  0  0  0  0
   13.6491    4.9097    6.2249 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 21  1  0  0  0
 21 65  1  0  0  0
 21 66  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 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 70  1  0  0  0
M  CHG  2  27  -1  28   1
M  END

>  <Chemical Name>
CHEMBL2335049

>  <PubChem CID>
71569053

>  <Formula>
C20H42NaO5PS

>  <Molecular Weight>
448.575000

>  <IUPAC Name>
sodium;(2-hexadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C20H43O5PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-23-2)19-25-26(21,22)27;/h20H,3-19H2,1-2H3,(H2,21,22,27);/q;+1/p-1

>  <InChI Key>
QZHWXBYUIWJGDD-UHFFFAOYSA-M

