
 CHEMBL118783

 57 57  0  0  0  0  0  0  0  0999 V2000
    7.3842    1.1112    7.6376 C   0  0  0  0  0
    6.9393    1.8916    6.4114 C   0  0  0  0  0
    7.9678    1.7995    5.2849 C   0  0  0  0  0
    7.5221    2.6005    4.0603 C   0  0  0  0  0
    8.5467    2.5066    2.9289 C   0  0  0  0  0
    8.1341    3.3705    1.7380 C   0  0  0  0  0
    9.1799    3.3299    0.6250 C   0  0  0  0  0
    8.7820    4.1602   -0.4783 O   0  0  0  0  0
    9.3869    5.3925   -0.4147 C   0  0  0  0  0
    8.6393    6.4856    0.0385 C   0  0  0  0  0
    9.2402    7.7373    0.1922 C   0  0  0  0  0
   10.5826    7.9261   -0.1625 C   0  0  0  0  0
   11.2963    6.8540   -0.7192 C   0  0  0  0  0
   10.7021    5.5941   -0.8478 C   0  0  0  0  0
   11.7286    4.2032   -1.6327 Br  0  0  0  0  0
   11.2432    9.2684    0.0291 C   0  0  0  0  0
   11.1727   10.0640   -1.1930 N   0  0  0  0  0
   11.7757   11.3785   -0.9934 C   0  0  0  0  0
   11.6630   12.2036   -2.2728 C   0  0  0  0  0
   12.3255   13.5667   -2.1075 C   0  0  0  0  0
   12.2081   14.5896   -3.5605 P   0  0  0  0  0
   12.7341   14.0236   -4.8333 O   0  0  0  0  0
   10.6814   15.0688   -3.6309 O   0  0  0  0  0
   12.9102   15.9696   -3.1527 O   0  0  0  0  0
    7.3325    6.2961    0.4109 O   0  0  0  0  0
    6.4431    7.0516   -0.4112 C   0  0  0  0  0
    6.6306    1.1852    8.4281 H   0  0  0  0  0
    8.3280    1.5030    8.0308 H   0  0  0  0  0
    7.5242    0.0518    7.3995 H   0  0  0  0  0
    6.7844    2.9402    6.6903 H   0  0  0  0  0
    5.9745    1.5016    6.0670 H   0  0  0  0  0
    8.1151    0.7493    5.0046 H   0  0  0  0  0
    8.9344    2.1783    5.6385 H   0  0  0  0  0
    7.3825    3.6509    4.3445 H   0  0  0  0  0
    6.5516    2.2296    3.7081 H   0  0  0  0  0
    8.6537    1.4632    2.6107 H   0  0  0  0  0
    9.5261    2.8360    3.2956 H   0  0  0  0  0
    7.9929    4.4032    2.0753 H   0  0  0  0  0
    7.1644    3.0445    1.3416 H   0  0  0  0  0
    9.2601    2.3080    0.2375 H   0  0  0  0  0
   10.1678    3.5993    1.0201 H   0  0  0  0  0
    8.6675    8.5608    0.6104 H   0  0  0  0  0
   12.3228    7.0092   -1.0469 H   0  0  0  0  0
   12.2876    9.1096    0.3248 H   0  0  0  0  0
   10.7569    9.7917    0.8622 H   0  0  0  0  0
   10.1993   10.1586   -1.4788 H   0  0  0  0  0
   12.8330   11.2660   -0.7237 H   0  0  0  0  0
   11.2721   11.9076   -0.1748 H   0  0  0  0  0
   10.6096   12.3434   -2.5439 H   0  0  0  0  0
   12.1352   11.6741   -3.1095 H   0  0  0  0  0
   13.3867   13.4277   -1.8718 H   0  0  0  0  0
   11.8785   14.0985   -1.2601 H   0  0  0  0  0
   10.2115   15.1122   -2.7800 H   0  0  0  0  0
   13.0023   16.5497   -3.9344 H   0  0  0  0  0
    5.4412    6.6277   -0.2985 H   0  0  0  0  0
    6.7163    6.9967   -1.4710 H   0  0  0  0  0
    6.4065    8.0938   -0.0793 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
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
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 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
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 26 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118783

>  <PubChem CID>
10288370

>  <Formula>
C18H31BrNO5P

>  <Molecular Weight>
452.326000

>  <IUPAC Name>
3-[(3-bromo-4-heptoxy-5-methoxyphenyl)methylamino]propylphosphonic acid

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCOC1=C(C=C(C=C1Br)CNCCCP(=O)(O)O)OC

>  <Isomeric SMILES>
CCCCCCCOC1=C(C=C(C=C1Br)CNCCCP(=O)(O)O)OC

>  <InChI Std. ID>
InChI=1S/C18H31BrNO5P/c1-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)24-2)14-20-9-8-11-26(21,22)23/h12-13,20H,3-11,14H2,1-2H3,(H2,21,22,23)

>  <InChI Key>
DQXSYKMXKITFAL-UHFFFAOYSA-N

