
 CHEMBL432813

 63 63  0  0  0  0  0  0  0  0999 V2000
    5.1070    6.0863    9.1875 C   0  0  0  0  0
    5.7279    5.1921    8.1273 C   0  0  0  0  0
    6.0832    5.9787    6.8653 C   0  0  0  0  0
    6.6993    5.0668    5.8047 C   0  0  0  0  0
    7.0767    5.8430    4.5418 C   0  0  0  0  0
    7.6986    4.9127    3.5001 C   0  0  0  0  0
    8.1288    5.6683    2.2450 C   0  0  0  0  0
    8.8128    4.7281    1.2542 C   0  0  0  0  0
    9.1945    5.4537    0.0791 O   0  0  0  0  0
   10.5280    5.7900    0.0527 C   0  0  0  0  0
   10.8364    7.1573   -0.0427 C   0  0  0  0  0
   12.1813    7.5522   -0.0434 C   0  0  0  0  0
   13.2119    6.6030   -0.0022 C   0  0  0  0  0
   12.8841    5.2383    0.0125 C   0  0  0  0  0
   11.5495    4.8214    0.0456 C   0  0  0  0  0
   11.1663    3.5029    0.0162 O   0  0  0  0  0
   12.1027    2.5664    0.5363 C   0  0  0  0  0
   14.6575    7.0378   -0.0236 C   0  0  0  0  0
   15.2088    6.9402   -1.3730 N   0  0  0  0  0
   16.5939    7.4006   -1.4114 C   0  0  0  0  0
   17.1166    7.3482   -2.8452 C   0  0  0  0  0
   18.5818    7.7617   -2.9151 C   0  0  0  0  0
   19.2319    7.7727   -4.5666 P   0  0  0  0  0
   19.1321    6.5326   -5.3855 O   0  0  0  0  0
   18.5604    9.0314   -5.2948 O   0  0  0  0  0
   20.7445    8.2792   -4.4289 O   0  0  0  0  0
    9.7570    8.2014   -0.0855 C   0  0  0  0  0
    4.8640    5.5017   10.0803 H   0  0  0  0  0
    4.1839    6.5463    8.8210 H   0  0  0  0  0
    5.7966    6.8840    9.4811 H   0  0  0  0  0
    5.0260    4.3877    7.8789 H   0  0  0  0  0
    6.6288    4.7208    8.5370 H   0  0  0  0  0
    6.7889    6.7801    7.1180 H   0  0  0  0  0
    5.1820    6.4566    6.4617 H   0  0  0  0  0
    5.9893    4.2718    5.5475 H   0  0  0  0  0
    7.5926    4.5810    6.2151 H   0  0  0  0  0
    7.7878    6.6383    4.7975 H   0  0  0  0  0
    6.1863    6.3264    4.1212 H   0  0  0  0  0
    6.9787    4.1311    3.2287 H   0  0  0  0  0
    8.5691    4.4096    3.9388 H   0  0  0  0  0
    8.8170    6.4787    2.5126 H   0  0  0  0  0
    7.2659    6.1463    1.7662 H   0  0  0  0  0
    8.1095    3.9506    0.9341 H   0  0  0  0  0
    9.6485    4.2233    1.7519 H   0  0  0  0  0
   12.4289    8.6110   -0.0873 H   0  0  0  0  0
   13.6955    4.5179   -0.0300 H   0  0  0  0  0
   11.5752    1.6195    0.6878 H   0  0  0  0  0
   12.4951    2.8861    1.5083 H   0  0  0  0  0
   12.9118    2.3877   -0.1778 H   0  0  0  0  0
   15.2258    6.4048    0.6699 H   0  0  0  0  0
   14.7329    8.0656    0.3535 H   0  0  0  0  0
   14.6342    7.4963   -2.0060 H   0  0  0  0  0
   17.2146    6.7618   -0.7723 H   0  0  0  0  0
   16.6661    8.4286   -1.0365 H   0  0  0  0  0
   16.5228    8.0092   -3.4888 H   0  0  0  0  0
   17.0107    6.3354   -3.2536 H   0  0  0  0  0
   19.1820    7.0717   -2.3118 H   0  0  0  0  0
   18.7082    8.7588   -2.4775 H   0  0  0  0  0
   18.7092    9.0382   -6.2561 H   0  0  0  0  0
   21.2619    8.1541   -5.2462 H   0  0  0  0  0
    8.9154    7.8754   -0.7054 H   0  0  0  0  0
   10.1294    9.1333   -0.5246 H   0  0  0  0  0
    9.3988    8.4144    0.9260 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 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 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>
CHEMBL432813

>  <PubChem CID>
10173002

>  <Formula>
C20H36NO5P

>  <Molecular Weight>
401.484000

>  <IUPAC Name>
3-[(3-methoxy-5-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCOC1=C(C=C(C=C1OC)CNCCCP(=O)(O)O)C

>  <Isomeric SMILES>
CCCCCCCCOC1=C(C=C(C=C1OC)CNCCCP(=O)(O)O)C

>  <InChI Std. ID>
InChI=1S/C20H36NO5P/c1-4-5-6-7-8-9-12-26-20-17(2)14-18(15-19(20)25-3)16-21-11-10-13-27(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24)

>  <InChI Key>
LYZKFLGVDKUPAP-UHFFFAOYSA-N

