
 CHEMBL117403

 55 55  0  0  0  0  0  0  0  0999 V2000
    3.5931    3.3996   -5.0495 C   0  0  0  0  0
    3.6914    4.7003   -5.8317 C   0  0  0  0  0
    4.1166    5.8961   -4.9771 C   0  0  0  0  0
    5.5166    5.7486   -4.3758 C   0  0  0  0  0
    5.9086    6.9977   -3.5839 C   0  0  0  0  0
    7.2266    6.8462   -2.8249 C   0  0  0  0  0
    8.4326    6.6180   -3.7285 C   0  0  0  0  0
    9.6344    6.7318   -2.9499 O   0  0  0  0  0
   10.1314    5.5845   -2.4258 C   0  0  0  0  0
    9.6559    4.4661   -2.5408 O   0  0  0  0  0
   11.4181    5.8820   -1.7447 C   0  0  0  0  0
   11.7128    7.1600   -1.2520 C   0  0  0  0  0
   12.9647    7.4252   -0.6903 C   0  0  0  0  0
   13.9410    6.4210   -0.6211 C   0  0  0  0  0
   13.6183    5.1288   -1.0621 C   0  0  0  0  0
   12.3650    4.8597   -1.6216 C   0  0  0  0  0
   15.3220    6.7321   -0.0913 C   0  0  0  0  0
   15.4175    6.4818    1.3450 N   0  0  0  0  0
   16.7382    6.8677    1.8477 C   0  0  0  0  0
   16.8158    6.5880    3.3489 C   0  0  0  0  0
   18.1453    7.0170    3.9619 C   0  0  0  0  0
   19.5750    6.1323    3.3911 P   0  0  0  0  0
   20.0167    6.3242    1.9807 O   0  0  0  0  0
   20.7396    6.4932    4.4299 O   0  0  0  0  0
   19.3220    4.5937    3.7485 O   0  0  0  0  0
    2.9616    3.5188   -4.1635 H   0  0  0  0  0
    4.5793    3.0515   -4.7281 H   0  0  0  0  0
    3.1552    2.6159   -5.6759 H   0  0  0  0  0
    2.7100    4.9197   -6.2691 H   0  0  0  0  0
    4.3890    4.5712   -6.6673 H   0  0  0  0  0
    3.3845    6.0476   -4.1745 H   0  0  0  0  0
    4.0873    6.7958   -5.6044 H   0  0  0  0  0
    6.2374    5.5740   -5.1826 H   0  0  0  0  0
    5.5507    4.8791   -3.7104 H   0  0  0  0  0
    5.1208    7.2258   -2.8552 H   0  0  0  0  0
    5.9710    7.8591   -4.2602 H   0  0  0  0  0
    7.1513    6.0259   -2.1007 H   0  0  0  0  0
    7.3961    7.7506   -2.2268 H   0  0  0  0  0
    8.4819    7.3970   -4.4971 H   0  0  0  0  0
    8.3872    5.6542   -4.2474 H   0  0  0  0  0
   10.9798    7.9607   -1.3123 H   0  0  0  0  0
   13.1822    8.4275   -0.3278 H   0  0  0  0  0
   14.3530    4.3292   -0.9877 H   0  0  0  0  0
   12.1405    3.8578   -1.9825 H   0  0  0  0  0
   15.5586    7.7795   -0.3195 H   0  0  0  0  0
   16.0543    6.1210   -0.6339 H   0  0  0  0  0
   14.6931    7.0143    1.8245 H   0  0  0  0  0
   16.9184    7.9338    1.6637 H   0  0  0  0  0
   17.5076    6.2940    1.3220 H   0  0  0  0  0
   16.6637    5.5175    3.5314 H   0  0  0  0  0
   16.0087    7.1225    3.8653 H   0  0  0  0  0
   18.0766    6.8816    5.0476 H   0  0  0  0  0
   18.3027    8.0884    3.7930 H   0  0  0  0  0
   21.6203    6.1956    4.1367 H   0  0  0  0  0
   19.9599    3.9892    3.3269 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 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117403

>  <PubChem CID>
10215741

>  <Formula>
C18H30NO5P

>  <Molecular Weight>
371.414000

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

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCOC(=O)C1=CC=C(C=C1)CNCCCP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCOC(=O)C1=CC=C(C=C1)CNCCCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C18H30NO5P/c1-2-3-4-5-6-13-24-18(20)17-10-8-16(9-11-17)15-19-12-7-14-25(21,22)23/h8-11,19H,2-7,12-15H2,1H3,(H2,21,22,23)

>  <InChI Key>
POPQMXAKAVJFNJ-UHFFFAOYSA-N

