
 CHEMBL325198

 58 58  0  0  0  0  0  0  0  0999 V2000
   15.7440    2.5777    5.7256 C   0  0  0  0  0
   14.6644    3.3252    4.9593 C   0  0  0  0  0
   14.5278    2.8032    3.5293 C   0  0  0  0  0
   13.4438    3.5636    2.7626 C   0  0  0  0  0
   13.2452    2.9830    1.3611 C   0  0  0  0  0
   12.2616    3.7844    0.5029 C   0  0  0  0  0
   10.8371    3.8108    1.0677 C   0  0  0  0  0
    9.8121    4.3938    0.0877 C   0  0  0  0  0
    9.9997    5.8641   -0.1924 C   0  0  0  0  0
    9.4604    6.8288    0.6650 C   0  0  0  0  0
    9.6242    8.1926    0.3988 C   0  0  0  0  0
   10.3503    8.6257   -0.7184 C   0  0  0  0  0
   10.8882    7.6526   -1.5744 C   0  0  0  0  0
   10.7174    6.2914   -1.3155 C   0  0  0  0  0
   10.5046   10.0860   -1.0891 C   0  0  0  0  0
   10.4942   11.0772    0.0833 C   0  0  0  0  0
   10.7982   12.5309   -0.3370 C   0  0  0  0  0
    9.7541   13.0909   -1.3190 C   0  0  0  0  0
    9.8945   14.5851   -1.6129 C   0  0  0  0  0
   11.3897   15.0755   -2.4277 P   0  0  0  0  0
   12.7229   14.7738   -1.8346 O   0  0  0  0  0
   11.2753   14.4919   -3.9173 O   0  0  0  0  0
   11.2176   16.6420   -2.7237 O   0  0  0  0  0
   10.8351   13.3676    0.8654 N   0  0  0  0  0
   15.8076    2.9517    6.7521 H   0  0  0  0  0
   16.7225    2.7112    5.2540 H   0  0  0  0  0
   15.5254    1.5062    5.7674 H   0  0  0  0  0
   14.9061    4.3946    4.9459 H   0  0  0  0  0
   13.7094    3.2152    5.4869 H   0  0  0  0  0
   14.2825    1.7348    3.5519 H   0  0  0  0  0
   15.4863    2.9039    3.0063 H   0  0  0  0  0
   13.7217    4.6223    2.6885 H   0  0  0  0  0
   12.5037    3.5119    3.3235 H   0  0  0  0  0
   12.9019    1.9440    1.4378 H   0  0  0  0  0
   14.2109    2.9580    0.8410 H   0  0  0  0  0
   12.2445    3.3386   -0.4991 H   0  0  0  0  0
   12.6396    4.8068    0.3907 H   0  0  0  0  0
   10.8145    4.3794    2.0046 H   0  0  0  0  0
   10.5309    2.7852    1.3080 H   0  0  0  0  0
    8.8045    4.2439    0.4977 H   0  0  0  0  0
    9.8303    3.8310   -0.8541 H   0  0  0  0  0
    8.8942    6.5251    1.5430 H   0  0  0  0  0
    9.1639    8.9040    1.0790 H   0  0  0  0  0
   11.4428    7.9507   -2.4615 H   0  0  0  0  0
   11.1482    5.5629   -1.9985 H   0  0  0  0  0
    9.6946   10.3261   -1.7872 H   0  0  0  0  0
   11.4506   10.2116   -1.6310 H   0  0  0  0  0
   11.2376   10.7549    0.8257 H   0  0  0  0  0
    9.5173   11.0472    0.5832 H   0  0  0  0  0
   11.7868   12.5606   -0.8068 H   0  0  0  0  0
    8.7444   12.9098   -0.9280 H   0  0  0  0  0
    9.8295   12.5517   -2.2705 H   0  0  0  0  0
    9.7822   15.1665   -0.6915 H   0  0  0  0  0
    9.0544   14.8819   -2.2524 H   0  0  0  0  0
   12.1065   14.5843   -4.4180 H   0  0  0  0  0
   12.0521   17.0670   -2.9928 H   0  0  0  0  0
   11.6093   13.0715    1.4606 H   0  0  0  0  0
    9.9880   13.2320    1.4160 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
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 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 55  1  0  0  0
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 24 57  1  0  0  0
 24 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325198

>  <PubChem CID>
10172338

>  <Formula>
C19H34NO3P

>  <Molecular Weight>
355.459000

>  <IUPAC Name>
[3-amino-5-(4-octylphenyl)pentyl]phosphonic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(CCP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(CCP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H2,21,22,23)

>  <InChI Key>
AAEVPRISMKXZKU-UHFFFAOYSA-N

