
 CHEMBL127531

 81 81  0  0  0  0  0  0  0  0999 V2000
    8.0896    4.8194   -5.6271 C   0  0  0  0  0
    6.8961    5.6419   -5.1662 C   0  0  0  0  0
    7.0948    6.2933   -3.7956 C   0  0  0  0  0
    7.1336    5.2816   -2.6460 C   0  0  0  0  0
    7.3637    5.9339   -1.2784 C   0  0  0  0  0
    6.1952    6.8089   -0.8161 C   0  0  0  0  0
    6.3771    7.3701    0.5992 C   0  0  0  0  0
    7.6526    8.1894    0.8250 C   0  0  0  0  0
    7.7727    9.3988   -0.1067 C   0  0  0  0  0
    9.0306   10.2331    0.1509 C   0  0  0  0  0
   10.3202    9.5098   -0.2475 C   0  0  0  0  0
   11.5437   10.4011   -0.0248 C   0  0  0  0  0
   12.8372    9.6727   -0.3954 C   0  0  0  0  0
   14.0988   10.5291   -0.2153 C   0  0  0  0  0
   14.3253   11.0633    1.2062 C   0  0  0  0  0
   14.5121    9.9776    2.2563 C   0  0  0  0  0
   15.9980   10.0384    2.5588 C   0  0  0  0  0
   16.3002   11.4423    2.4843 O   0  0  0  0  0
   15.6025   11.9025    1.3159 C   0  0  0  0  0
   16.3551    9.4422    3.9142 C   0  0  0  0  0
   15.9200    8.0963    4.0363 O   0  0  0  0  0
   16.6502    7.0206    3.0733 P   0  0  0  0  0
   16.1364    7.1148    1.6671 O   0  0  0  0  0
   18.1234    7.0198    3.3750 O   0  0  0  0  0
   16.0431    5.6558    3.7132 O   0  0  0  0  0
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   18.3188    3.7516    4.6409 N   0  0  0  0  0
   17.4661    2.6663    5.2483 C   0  0  0  0  0
   19.7707    3.3105    4.5682 C   0  0  0  0  0
   18.2711    4.9948    5.5347 C   0  0  0  0  0
    8.2617    3.9574   -4.9766 H   0  0  0  0  0
    9.0002    5.4265   -5.6466 H   0  0  0  0  0
    7.9145    4.4401   -6.6391 H   0  0  0  0  0
    5.9991    5.0123   -5.1542 H   0  0  0  0  0
    6.7178    6.4339   -5.9036 H   0  0  0  0  0
    6.2662    6.9929   -3.6389 H   0  0  0  0  0
    8.0161    6.8886   -3.8000 H   0  0  0  0  0
    7.9490    4.5687   -2.8128 H   0  0  0  0  0
    6.2031    4.7024   -2.6274 H   0  0  0  0  0
    8.2883    6.5205   -1.3206 H   0  0  0  0  0
    7.5253    5.1391   -0.5396 H   0  0  0  0  0
    5.2732    6.2146   -0.8325 H   0  0  0  0  0
    6.0378    7.6378   -1.5134 H   0  0  0  0  0
    6.3703    6.5379    1.3142 H   0  0  0  0  0
    5.5059    7.9913    0.8414 H   0  0  0  0  0
    8.5229    7.5340    0.7217 H   0  0  0  0  0
    7.6560    8.5390    1.8651 H   0  0  0  0  0
    6.8948   10.0413    0.0339 H   0  0  0  0  0
    7.7696    9.0818   -1.1552 H   0  0  0  0  0
    9.0732   10.5219    1.2080 H   0  0  0  0  0
    8.9516   11.1617   -0.4282 H   0  0  0  0  0
   10.2665    9.2121   -1.3015 H   0  0  0  0  0
   10.4369    8.5943    0.3428 H   0  0  0  0  0
   11.4525   11.3145   -0.6238 H   0  0  0  0  0
   11.5667   10.6999    1.0287 H   0  0  0  0  0
   12.7845    9.3595   -1.4456 H   0  0  0  0  0
   12.9207    8.7503    0.1902 H   0  0  0  0  0
   14.0506   11.3769   -0.9100 H   0  0  0  0  0
   14.9642    9.9267   -0.5214 H   0  0  0  0  0
   13.4757   11.6958    1.4869 H   0  0  0  0  0
   14.1906    8.9790    1.9546 H   0  0  0  0  0
   13.9342   10.2508    3.1483 H   0  0  0  0  0
   16.5720    9.5447    1.7667 H   0  0  0  0  0
   15.3870   12.9690    1.4281 H   0  0  0  0  0
   16.2646   11.7742    0.4520 H   0  0  0  0  0
   17.4344    9.5072    4.0938 H   0  0  0  0  0
   15.8848   10.0207    4.7179 H   0  0  0  0  0
   16.1607    4.5885    1.9571 H   0  0  0  0  0
   15.7327    3.6716    3.3790 H   0  0  0  0  0
   18.5539    4.8378    2.7988 H   0  0  0  0  0
   18.0419    3.1654    2.6069 H   0  0  0  0  0
   16.4500    3.0428    5.3910 H   0  0  0  0  0
   17.8930    2.3900    6.2171 H   0  0  0  0  0
   17.4701    1.8038    4.5755 H   0  0  0  0  0
   19.8301    2.4101    3.9501 H   0  0  0  0  0
   20.1214    3.0956    5.5823 H   0  0  0  0  0
   20.3633    4.1177    4.1258 H   0  0  0  0  0
   18.9478    5.7497    5.1325 H   0  0  0  0  0
   18.6296    4.7010    6.5265 H   0  0  0  0  0
   17.2449    5.3462    5.6350 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
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 31 80  1  0  0  0
 31 81  1  0  0  0
M  CHG  2  24  -1  28   1
M  END

>  <Chemical Name>
CHEMBL127531

>  <PubChem CID>
44350114

>  <Formula>
C24H50NO5P

>  <Molecular Weight>
463.640000

>  <IUPAC Name>
(4-tetradecyloxolan-2-yl)methyl 2-(trimethylazaniumyl)ethyl phosphate

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCC1CC(OC1)COP(=O)([O-])OCC[N+](C)(C)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCC1CC(OC1)COP(=O)([O-])OCC[N+](C)(C)C

>  <InChI Std. ID>
InChI=1S/C24H50NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20-24(28-21-23)22-30-31(26,27)29-19-18-25(2,3)4/h23-24H,5-22H2,1-4H3

>  <InChI Key>
BULKKOSENFUZCW-UHFFFAOYSA-N

