
 CHEMBL1086170

 59 59  0  0  0  0  0  0  0  0999 V2000
    9.4124   -0.8374    3.3729 C   0  0  0  0  0
    8.7294    0.5171    3.4824 C   0  0  0  0  0
    7.5819    0.6458    2.4798 C   0  0  0  0  0
    6.7906    1.9490    2.6221 C   0  0  0  0  0
    7.6227    3.2025    2.3405 C   0  0  0  0  0
    6.7515    4.4612    2.3801 C   0  0  0  0  0
    7.5759    5.7418    2.2585 C   0  0  0  0  0
    8.2294    5.7706    0.9900 O   0  0  0  0  0
    8.9461    6.8998    0.6970 C   0  0  0  0  0
    9.1653    7.9736    1.5565 C   0  0  0  0  0
    9.9044    9.0801    1.1243 C   0  0  0  0  0
   10.4408    9.1382   -0.1713 C   0  0  0  0  0
   10.2291    8.0478   -1.0214 C   0  0  0  0  0
    9.4886    6.9405   -0.5872 C   0  0  0  0  0
   11.2071   10.3866   -0.5596 C   0  0  0  0  0
   11.7592   10.4468   -1.9923 C   0  0  0  0  0
   12.5140   11.7543   -2.3754 C   0  0  0  0  0
   13.0458   11.5827   -3.8116 C   0  0  0  0  0
   11.5806   12.9847   -2.2767 C   0  0  0  0  0
   12.1872   14.3166   -2.7266 C   0  0  0  0  0
   11.0479   15.6737   -2.5789 P   0  0  0  0  0
   10.4891   15.9963   -1.2350 O   0  0  0  0  0
   11.7754   16.9320   -3.2501 O   0  0  0  0  0
    9.8925   15.3897   -3.6524 O   0  0  0  0  0
   13.6792   11.9566   -1.5072 N   0  0  0  0  0
   10.2435   -0.9007    4.0823 H   0  0  0  0  0
    9.8124   -0.9944    2.3660 H   0  0  0  0  0
    8.7127   -1.6490    3.5961 H   0  0  0  0  0
    9.4771    1.2979    3.3072 H   0  0  0  0  0
    8.3515    0.6487    4.5027 H   0  0  0  0  0
    6.8876   -0.1921    2.6193 H   0  0  0  0  0
    7.9725    0.5648    1.4584 H   0  0  0  0  0
    6.3649    2.0088    3.6313 H   0  0  0  0  0
    5.9442    1.9142    1.9248 H   0  0  0  0  0
    8.1028    3.1134    1.3589 H   0  0  0  0  0
    8.4193    3.2962    3.0868 H   0  0  0  0  0
    6.1897    4.4925    3.3209 H   0  0  0  0  0
    6.0253    4.4161    1.5597 H   0  0  0  0  0
    8.3175    5.7741    3.0660 H   0  0  0  0  0
    6.8948    6.5973    2.3482 H   0  0  0  0  0
    8.7758    7.9893    2.5680 H   0  0  0  0  0
   10.0550    9.9099    1.8131 H   0  0  0  0  0
   10.6234    8.0320   -2.0332 H   0  0  0  0  0
    9.3283    6.1046   -1.2644 H   0  0  0  0  0
   12.0382   10.4873    0.1484 H   0  0  0  0  0
   10.5302   11.2332   -0.3999 H   0  0  0  0  0
   10.9286   10.3097   -2.6987 H   0  0  0  0  0
   12.4327    9.5912   -2.1417 H   0  0  0  0  0
   13.6255   10.6575   -3.9159 H   0  0  0  0  0
   13.7060   12.4046   -4.1100 H   0  0  0  0  0
   12.2203   11.5392   -4.5314 H   0  0  0  0  0
   11.2353   13.1173   -1.2440 H   0  0  0  0  0
   10.6758   12.8001   -2.8706 H   0  0  0  0  0
   12.5040   14.2603   -3.7710 H   0  0  0  0  0
   13.0738   14.5497   -2.1270 H   0  0  0  0  0
   11.3177   17.7753   -3.0790 H   0  0  0  0  0
    9.1228   15.9780   -3.5458 H   0  0  0  0  0
   13.3892   12.1130   -0.5424 H   0  0  0  0  0
   14.2616   11.1199   -1.5001 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
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 25  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
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 18 50  1  0  0  0
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 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1086170

>  <PubChem CID>
46881875

>  <Formula>
C19H34NO4P

>  <Molecular Weight>
371.458000

>  <IUPAC Name>
[(3S)-3-amino-5-(4-heptoxyphenyl)-3-methylpentyl]phosphonic acid

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCOC1=CC=C(C=C1)CCC(C)(CCP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCOC1=CC=C(C=C1)CC[C@@](C)(CCP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C19H34NO4P/c1-3-4-5-6-7-15-24-18-10-8-17(9-11-18)12-13-19(2,20)14-16-25(21,22)23/h8-11H,3-7,12-16,20H2,1-2H3,(H2,21,22,23)/t19-/m0/s1

>  <InChI Key>
CKQNWRXINGQZFU-IBGZPJMESA-N

