
 CHEMBL119562

 54 53  0  0  0  0  0  0  0  0999 V2000
    8.7409   -1.5347   -2.1524 C   0  0  0  0  0
    7.2554   -1.8025   -1.9558 C   0  0  0  0  0
    6.4444   -0.5491   -1.6176 C   0  0  0  0  0
    6.8499    0.0915   -0.2884 C   0  0  0  0  0
    5.9824    1.3109    0.0335 C   0  0  0  0  0
    6.3437    1.9828    1.3637 C   0  0  0  0  0
    7.8030    2.4323    1.5062 C   0  0  0  0  0
    8.2376    3.4398    0.4386 C   0  0  0  0  0
    9.6965    3.8852    0.5848 C   0  0  0  0  0
   10.6997    2.7690    0.2734 C   0  0  0  0  0
   12.1412    3.2845    0.3383 C   0  0  0  0  0
   13.1864    2.1758    0.1628 C   0  0  0  0  0
   13.1430    1.6005   -1.1858 N   0  0  0  0  0
   14.1728    0.5702   -1.3367 C   0  0  0  0  0
   14.0737   -0.1486   -2.6862 C   0  0  0  0  0
   14.1748    0.7507   -3.9140 C   0  0  0  0  0
   15.6819    1.6741   -4.0648 P   0  0  0  0  0
   16.0317    2.6633   -3.0056 O   0  0  0  0  0
   16.8414    0.5961   -4.2956 O   0  0  0  0  0
   15.6182    2.3595   -5.5102 O   0  0  0  0  0
    9.2424   -2.4413   -2.5051 H   0  0  0  0  0
    9.2220   -1.2369   -1.2161 H   0  0  0  0  0
    8.9045   -0.7458   -2.8926 H   0  0  0  0  0
    7.1227   -2.5555   -1.1700 H   0  0  0  0  0
    6.8543   -2.2353   -2.8804 H   0  0  0  0  0
    5.3834   -0.8238   -1.5773 H   0  0  0  0  0
    6.5514    0.1831   -2.4271 H   0  0  0  0  0
    7.8998    0.3948   -0.3442 H   0  0  0  0  0
    6.7631   -0.6452    0.5195 H   0  0  0  0  0
    4.9306    1.0022    0.0804 H   0  0  0  0  0
    6.0502    2.0404   -0.7813 H   0  0  0  0  0
    6.1168    1.2880    2.1824 H   0  0  0  0  0
    5.6866    2.8502    1.5054 H   0  0  0  0  0
    8.4528    1.5524    1.4958 H   0  0  0  0  0
    7.9263    2.8887    2.4961 H   0  0  0  0  0
    7.5947    4.3266    0.5095 H   0  0  0  0  0
    8.0956    3.0264   -0.5663 H   0  0  0  0  0
    9.8659    4.2689    1.5978 H   0  0  0  0  0
    9.8700    4.7215   -0.1041 H   0  0  0  0  0
   10.4931    2.3603   -0.7231 H   0  0  0  0  0
   10.5831    1.9502    0.9913 H   0  0  0  0  0
   12.3079    3.7589    1.3134 H   0  0  0  0  0
   12.2919    4.0636   -0.4198 H   0  0  0  0  0
   13.0112    1.3958    0.9128 H   0  0  0  0  0
   14.1777    2.6040    0.3505 H   0  0  0  0  0
   13.3207    2.3545   -1.8512 H   0  0  0  0  0
   14.0525   -0.1867   -0.5512 H   0  0  0  0  0
   15.1710    1.0023   -1.2121 H   0  0  0  0  0
   13.1270   -0.7007   -2.7327 H   0  0  0  0  0
   14.8751   -0.8962   -2.7309 H   0  0  0  0  0
   13.3287    1.4457   -3.9418 H   0  0  0  0  0
   14.0744    0.1200   -4.8052 H   0  0  0  0  0
   17.7373    0.9780   -4.2542 H   0  0  0  0  0
   16.3025    3.0417   -5.6394 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
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 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
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 16 52  1  0  0  0
 17 20  1  0  0  0
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 17 18  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119562

>  <PubChem CID>
44344210

>  <Formula>
C15H34NO3P

>  <Molecular Weight>
307.415000

>  <IUPAC Name>
3-(dodecylamino)propylphosphonic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCNCCCP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCNCCCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C15H34NO3P/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20(17,18)19/h16H,2-15H2,1H3,(H2,17,18,19)

>  <InChI Key>
ATXJVJPQVHFGIA-UHFFFAOYSA-N

