
 CHEMBL324820

 63 63  0  0  0  0  0  0  0  0999 V2000
    4.2678    2.7809   -2.7390 C   0  0  0  0  0
    4.2883    1.2711   -2.5589 C   0  0  0  0  0
    5.0262    0.7821   -1.3102 C   0  0  0  0  0
    6.5497    0.6873   -1.4265 C   0  0  0  0  0
    7.3312    1.9961   -1.5491 C   0  0  0  0  0
    7.0955    2.9812   -0.4003 C   0  0  0  0  0
    7.7825    4.3356   -0.6091 C   0  0  0  0  0
    9.2822    4.2158   -0.8563 C   0  0  0  0  0
    9.8595    5.5224   -0.9017 O   0  0  0  0  0
   11.2317    5.5609   -0.8858 C   0  0  0  0  0
   11.8668    6.7398   -0.4701 C   0  0  0  0  0
   13.2675    6.8136   -0.4739 C   0  0  0  0  0
   14.0596    5.7156   -0.8413 C   0  0  0  0  0
   13.4188    4.5593   -1.2910 C   0  0  0  0  0
   12.0239    4.4870   -1.3197 C   0  0  0  0  0
   15.5693    5.7785   -0.8162 C   0  0  0  0  0
   16.0660    6.4982    0.3564 N   0  0  0  0  0
   17.5228    6.4607    0.4272 C   0  0  0  0  0
   17.9891    7.3166    1.6013 C   0  0  0  0  0
   19.5083    7.3266    1.7091 C   0  0  0  0  0
   20.1054    8.3254    3.0483 P   0  0  0  0  0
   19.7125    9.7599    3.1066 O   0  0  0  0  0
   19.7177    7.5384    4.3906 O   0  0  0  0  0
   21.6977    8.1412    3.0442 O   0  0  0  0  0
   11.2598    7.9046   -0.0785 O   0  0  0  0  0
   10.0830    7.7659    0.7159 C   0  0  0  0  0
    9.9681    9.0065    1.5864 C   0  0  0  0  0
    3.5351    3.0528   -3.5071 H   0  0  0  0  0
    5.2314    3.1675   -3.0715 H   0  0  0  0  0
    3.9869    3.2895   -1.8131 H   0  0  0  0  0
    4.6935    0.7919   -3.4581 H   0  0  0  0  0
    3.2444    0.9404   -2.4750 H   0  0  0  0  0
    4.6681   -0.2359   -1.1077 H   0  0  0  0  0
    4.7355    1.3728   -0.4361 H   0  0  0  0  0
    6.8015    0.0533   -2.2874 H   0  0  0  0  0
    6.9212    0.1527   -0.5419 H   0  0  0  0  0
    7.1244    2.4710   -2.5120 H   0  0  0  0  0
    8.3953    1.7276   -1.5751 H   0  0  0  0  0
    7.4521    2.5344    0.5356 H   0  0  0  0  0
    6.0262    3.1726   -0.2708 H   0  0  0  0  0
    7.6055    4.9699    0.2698 H   0  0  0  0  0
    7.3181    4.8644   -1.4517 H   0  0  0  0  0
    9.4429    3.7233   -1.8203 H   0  0  0  0  0
    9.7340    3.6296   -0.0473 H   0  0  0  0  0
   13.7448    7.7413   -0.1605 H   0  0  0  0  0
   13.9981    3.7048   -1.6327 H   0  0  0  0  0
   11.5850    3.5721   -1.7046 H   0  0  0  0  0
   15.9074    6.2641   -1.7378 H   0  0  0  0  0
   15.9665    4.7565   -0.8047 H   0  0  0  0  0
   15.6658    6.0806    1.1963 H   0  0  0  0  0
   17.9569    6.8499   -0.5022 H   0  0  0  0  0
   17.8696    5.4279    0.5580 H   0  0  0  0  0
   17.5624    6.9424    2.5394 H   0  0  0  0  0
   17.6314    8.3464    1.4828 H   0  0  0  0  0
   19.9379    7.7082    0.7757 H   0  0  0  0  0
   19.8775    6.3023    1.8343 H   0  0  0  0  0
   19.8392    8.0789    5.1939 H   0  0  0  0  0
   22.1535    8.7839    3.6179 H   0  0  0  0  0
   10.1301    6.8824    1.3647 H   0  0  0  0  0
    9.2056    7.7084    0.0626 H   0  0  0  0  0
   10.8418    9.0987    2.2397 H   0  0  0  0  0
    9.0676    8.9680    2.2050 H   0  0  0  0  0
    9.9359    9.9101    0.9694 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 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 18  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 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 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL324820

>  <PubChem CID>
10126736

>  <Formula>
C20H36NO5P

>  <Molecular Weight>
401.484000

>  <IUPAC Name>
3-[(3-ethoxy-4-octoxyphenyl)methylamino]propylphosphonic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCOC1=C(C=C(C=C1)CNCCCP(=O)(O)O)OCC

>  <Isomeric SMILES>
CCCCCCCCOC1=C(C=C(C=C1)CNCCCP(=O)(O)O)OCC

>  <InChI Std. ID>
InChI=1S/C20H36NO5P/c1-3-5-6-7-8-9-14-26-19-12-11-18(16-20(19)25-4-2)17-21-13-10-15-27(22,23)24/h11-12,16,21H,3-10,13-15,17H2,1-2H3,(H2,22,23,24)

>  <InChI Key>
KSAATBXYGYJAQU-UHFFFAOYSA-N

