
 CHEMBL118508

 60 60  0  0  0  0  0  0  0  0999 V2000
   15.5868   -2.6266   -6.3532 C   0  0  0  0  0
   14.7246   -1.9633   -5.2931 C   0  0  0  0  0
   14.4375   -0.4989   -5.6277 C   0  0  0  0  0
   13.5899    0.1486   -4.5303 C   0  0  0  0  0
   13.3285    1.6316   -4.8048 C   0  0  0  0  0
   12.4715    2.3075   -3.7245 C   0  0  0  0  0
   13.1299    2.2660   -2.3420 C   0  0  0  0  0
   12.3774    3.0589   -1.2712 C   0  0  0  0  0
   12.1615    4.4208   -1.6346 O   0  0  0  0  0
   13.0602    5.3598   -1.2031 C   0  0  0  0  0
   12.6080    6.6789   -1.0371 C   0  0  0  0  0
   13.4977    7.6849   -0.6336 C   0  0  0  0  0
   14.8550    7.4064   -0.4384 C   0  0  0  0  0
   15.3027    6.0949   -0.6111 C   0  0  0  0  0
   14.4112    5.0809   -0.9752 C   0  0  0  0  0
   15.8383    8.5100   -0.1350 C   0  0  0  0  0
   16.3924    9.0309   -1.3827 N   0  0  0  0  0
   17.3877   10.0687   -1.1333 C   0  0  0  0  0
   17.9033   10.6042   -2.4722 C   0  0  0  0  0
   18.8869   11.7550   -2.2980 C   0  0  0  0  0
   20.4398   11.3251   -1.5534 P   0  0  0  0  0
   20.4490   10.7619   -0.1740 O   0  0  0  0  0
   21.1909   10.3800   -2.6029 O   0  0  0  0  0
   21.3346   12.6503   -1.6491 O   0  0  0  0  0
   11.3081    7.1003   -1.1645 O   0  0  0  0  0
   10.6619    6.6705   -2.3583 C   0  0  0  0  0
   15.7839   -3.6695   -6.0816 H   0  0  0  0  0
   16.5499   -2.1151   -6.4532 H   0  0  0  0  0
   15.0883   -2.6176   -7.3282 H   0  0  0  0  0
   15.2355   -2.0300   -4.3255 H   0  0  0  0  0
   13.7815   -2.5147   -5.1987 H   0  0  0  0  0
   13.9155   -0.4308   -6.5890 H   0  0  0  0  0
   15.3833    0.0461   -5.7312 H   0  0  0  0  0
   14.1168    0.0307   -3.5769 H   0  0  0  0  0
   12.6339   -0.3808   -4.4411 H   0  0  0  0  0
   12.8207    1.7376   -5.7706 H   0  0  0  0  0
   14.2848    2.1622   -4.8921 H   0  0  0  0  0
   11.4870    1.8288   -3.6795 H   0  0  0  0  0
   12.3069    3.3490   -4.0252 H   0  0  0  0  0
   14.1523    2.6402   -2.4475 H   0  0  0  0  0
   13.2040    1.2312   -1.9921 H   0  0  0  0  0
   12.8686    2.9717   -0.2935 H   0  0  0  0  0
   11.3829    2.6143   -1.1460 H   0  0  0  0  0
   13.1235    8.6970   -0.5034 H   0  0  0  0  0
   16.3571    5.8581   -0.4862 H   0  0  0  0  0
   14.8224    4.0878   -1.0961 H   0  0  0  0  0
   16.6341    8.1120    0.5062 H   0  0  0  0  0
   15.3363    9.3031    0.4336 H   0  0  0  0  0
   15.6311    9.3997   -1.9518 H   0  0  0  0  0
   18.2147    9.6416   -0.5583 H   0  0  0  0  0
   16.9491   10.8889   -0.5516 H   0  0  0  0  0
   17.0583   10.9595   -3.0747 H   0  0  0  0  0
   18.3843    9.7945   -3.0336 H   0  0  0  0  0
   18.4188   12.5503   -1.7078 H   0  0  0  0  0
   19.0930   12.1821   -3.2858 H   0  0  0  0  0
   21.9821    9.9468   -2.2349 H   0  0  0  0  0
   22.1472   12.5974   -1.1124 H   0  0  0  0  0
   11.3464    6.6331   -3.2137 H   0  0  0  0  0
    9.8816    7.4012   -2.5896 H   0  0  0  0  0
   10.1685    5.7074   -2.2040 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 26 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118508

>  <PubChem CID>
10287343

>  <Formula>
C19H34NO5P

>  <Molecular Weight>
387.457000

>  <IUPAC Name>
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCOC1=C(C=C(C=C1)CNCCCP(=O)(O)O)OC

>  <Isomeric SMILES>
CCCCCCCCOC1=C(C=C(C=C1)CNCCCP(=O)(O)O)OC

>  <InChI Std. ID>
InChI=1S/C19H34NO5P/c1-3-4-5-6-7-8-13-25-18-11-10-17(15-19(18)24-2)16-20-12-9-14-26(21,22)23/h10-11,15,20H,3-9,12-14,16H2,1-2H3,(H2,21,22,23)

>  <InChI Key>
AXAGGQQXMQHIFF-UHFFFAOYSA-N

