
 CHEMBL187692

 69 69  0  0  0  0  0  0  0  0999 V2000
    0.3635    0.7295    1.5366 C   0  0  0  0  0
    1.8685    0.7358    1.7518 C   0  0  0  0  0
    2.4940    2.0549    1.2991 C   0  0  0  0  0
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    4.6319    3.3839    1.0823 C   0  0  0  0  0
    6.1476    3.3817    1.2889 C   0  0  0  0  0
    6.7657    4.7215    0.8852 C   0  0  0  0  0
    8.2843    4.7140    1.0694 C   0  0  0  0  0
    8.8984    6.0590    0.6770 C   0  0  0  0  0
   10.4225    6.0335    0.8037 C   0  0  0  0  0
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   15.3838    7.3947   -0.9069 C   0  0  0  0  0
   15.1537    7.4854   -2.4084 C   0  0  0  0  0
   15.6561    8.8256   -2.9342 C   0  0  0  0  0
   15.0934   10.0197   -2.1412 C   0  0  0  0  0
   15.2807    9.8446   -0.6898 N   0  0  0  0  0
   15.7774   11.3397   -2.5535 C   0  0  0  0  0
   15.5025   11.7358   -4.0026 C   0  0  0  0  0
   16.3444   13.2263   -4.5165 P   0  0  0  0  0
   16.0271   14.4456   -3.7119 O   0  0  0  0  0
   18.0703   12.8494   -4.6898 C   0  0  0  0  0
   15.8485   13.4146   -6.0406 O   0  0  0  0  0
   -0.0634   -0.2210    1.8719 H   0  0  0  0  0
    0.1181    0.8571    0.4774 H   0  0  0  0  0
   -0.1172    1.5354    2.1005 H   0  0  0  0  0
    2.3146   -0.0981    1.1976 H   0  0  0  0  0
    2.0800    0.5693    2.8145 H   0  0  0  0  0
    2.0437    2.8849    1.8571 H   0  0  0  0  0
    2.2731    2.2219    0.2377 H   0  0  0  0  0
    4.4599    1.2345    0.9416 H   0  0  0  0  0
    4.2305    1.8722    2.5713 H   0  0  0  0  0
    4.1835    4.2025    1.6583 H   0  0  0  0  0
    4.4061    3.5707    0.0253 H   0  0  0  0  0
    6.5970    2.5752    0.6968 H   0  0  0  0  0
    6.3757    3.1756    2.3418 H   0  0  0  0  0
    6.3260    5.5253    1.4883 H   0  0  0  0  0
    6.5250    4.9355   -0.1634 H   0  0  0  0  0
    8.7218    3.9165    0.4565 H   0  0  0  0  0
    8.5292    4.4897    2.1146 H   0  0  0  0  0
    8.4885    6.8522    1.3137 H   0  0  0  0  0
    8.6220    6.2989   -0.3571 H   0  0  0  0  0
   10.8233    5.2257    0.1788 H   0  0  0  0  0
   10.7066    5.8115    1.8394 H   0  0  0  0  0
   10.6976    8.1669    1.0404 H   0  0  0  0  0
   10.6990    7.6162   -0.6368 H   0  0  0  0  0
   12.8817    6.4387   -0.2113 H   0  0  0  0  0
   12.9244    7.1265    1.4154 H   0  0  0  0  0
   12.8448    9.4340    0.4289 H   0  0  0  0  0
   12.8053    8.7356   -1.1815 H   0  0  0  0  0
   15.0522    8.5095    0.8856 H   0  0  0  0  0
   15.0199    6.4353   -0.5272 H   0  0  0  0  0
   16.4655    7.3978   -0.7137 H   0  0  0  0  0
   15.6779    6.6686   -2.9168 H   0  0  0  0  0
   14.0884    7.3699   -2.6380 H   0  0  0  0  0
   16.7533    8.8353   -2.8923 H   0  0  0  0  0
   15.3775    8.9032   -3.9909 H   0  0  0  0  0
   14.0231   10.1222   -2.3536 H   0  0  0  0  0
   16.2784    9.8813   -0.4765 H   0  0  0  0  0
   16.8614   11.2680   -2.3986 H   0  0  0  0  0
   15.4311   12.1556   -1.9057 H   0  0  0  0  0
   14.4249   11.8806   -4.1395 H   0  0  0  0  0
   15.8100   10.9391   -4.6863 H   0  0  0  0  0
   18.2143   11.9375   -5.2768 H   0  0  0  0  0
   18.5344   12.6996   -3.7111 H   0  0  0  0  0
   18.5949   13.6655   -5.1943 H   0  0  0  0  0
   14.9986   13.8953   -6.1025 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
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  8  9  1  0  0  0
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  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
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 21 22  1  0  0  0
 21 64  1  0  0  0
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 22 25  1  0  0  0
 22 24  1  0  0  0
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 24 68  1  0  0  0
 25 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL187692

>  <PubChem CID>
44394212

>  <Formula>
C21H44NO2P

>  <Molecular Weight>
373.562000

>  <IUPAC Name>
methyl-[2-(6-tridecylpiperidin-2-yl)ethyl]phosphinic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCCCCCC1CCCC(N1)CCP(=O)(C)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCC1CCCC(N1)CCP(=O)(C)O

>  <InChI Std. ID>
InChI=1S/C21H44NO2P/c1-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21(22-20)18-19-25(2,23)24/h20-22H,3-19H2,1-2H3,(H,23,24)

>  <InChI Key>
CDEPDWBJGIUHRS-UHFFFAOYSA-N

