
 CHEMBL119239

 57 57  0  0  0  0  0  0  0  0999 V2000
    5.7219    9.2217    4.4108 C   0  0  0  0  0
    6.0248    7.8592    3.8077 C   0  0  0  0  0
    6.2538    7.9430    2.2961 C   0  0  0  0  0
    6.5686    6.5630    1.7133 C   0  0  0  0  0
    6.6726    6.5446    0.1847 C   0  0  0  0  0
    7.8911    7.2949   -0.3598 C   0  0  0  0  0
    8.0364    7.0973   -1.8720 C   0  0  0  0  0
    9.2799    7.7983   -2.4181 C   0  0  0  0  0
    9.3842    7.5171   -3.8203 O   0  0  0  0  0
   10.6383    7.6880   -4.3541 C   0  0  0  0  0
   10.9342    6.9253   -5.4883 C   0  0  0  0  0
   12.1966    6.9515   -6.0804 C   0  0  0  0  0
   13.1992    7.7750   -5.5524 C   0  0  0  0  0
   12.8777    8.5895   -4.4492 C   0  0  0  0  0
   11.6100    8.5508   -3.8561 C   0  0  0  0  0
   14.6215    7.8194   -6.0725 C   0  0  0  0  0
   14.9024    6.9343   -7.2074 N   0  0  0  0  0
   16.3338    6.9407   -7.5144 C   0  0  0  0  0
   16.6600    6.0948   -8.7439 C   0  0  0  0  0
   16.3480    4.6113   -8.5682 C   0  0  0  0  0
   16.8914    3.6316   -9.9485 P   0  0  0  0  0
   18.3453    3.6289  -10.2852 O   0  0  0  0  0
   16.3304    2.1545   -9.6931 O   0  0  0  0  0
   15.9927    4.0862  -11.1938 O   0  0  0  0  0
    9.9810    6.1056   -6.0308 O   0  0  0  0  0
    4.8140    9.6509    3.9758 H   0  0  0  0  0
    6.5485    9.9188    4.2417 H   0  0  0  0  0
    5.5699    9.1316    5.4911 H   0  0  0  0  0
    5.1890    7.1820    4.0200 H   0  0  0  0  0
    6.9124    7.4401    4.2960 H   0  0  0  0  0
    7.0792    8.6342    2.0917 H   0  0  0  0  0
    5.3581    8.3523    1.8136 H   0  0  0  0  0
    5.7739    5.8654    2.0063 H   0  0  0  0  0
    7.4986    6.1804    2.1511 H   0  0  0  0  0
    5.7562    6.9573   -0.2539 H   0  0  0  0  0
    6.7305    5.4964   -0.1345 H   0  0  0  0  0
    8.7964    6.9335    0.1430 H   0  0  0  0  0
    7.8027    8.3649   -0.1404 H   0  0  0  0  0
    7.1464    7.4707   -2.3932 H   0  0  0  0  0
    8.0968    6.0272   -2.1080 H   0  0  0  0  0
   10.1596    7.4239   -1.8793 H   0  0  0  0  0
    9.1897    8.8810   -2.2730 H   0  0  0  0  0
   12.3894    6.3067   -6.9332 H   0  0  0  0  0
   13.6317    9.2535   -4.0289 H   0  0  0  0  0
   11.4159    9.1985   -3.0081 H   0  0  0  0  0
   15.2743    7.5423   -5.2346 H   0  0  0  0  0
   14.8491    8.8547   -6.3566 H   0  0  0  0  0
   14.3756    7.2664   -8.0151 H   0  0  0  0  0
   16.9014    6.5578   -6.6576 H   0  0  0  0  0
   16.6716    7.9667   -7.7040 H   0  0  0  0  0
   17.7281    6.2049   -8.9681 H   0  0  0  0  0
   16.1246    6.4796   -9.6204 H   0  0  0  0  0
   15.2712    4.4648   -8.4316 H   0  0  0  0  0
   16.8417    4.2347   -7.6655 H   0  0  0  0  0
   16.7059    1.4912  -10.3003 H   0  0  0  0  0
   16.3189    3.7407  -12.0446 H   0  0  0  0  0
    9.1856    6.2483   -5.4826 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
  8 41  1  0  0  0
  8 42  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 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  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 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119239

>  <PubChem CID>
10309271

>  <Formula>
C18H32NO5P

>  <Molecular Weight>
373.430000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)20)15-19-11-8-13-25(21,22)23/h9-10,14,19-20H,2-8,11-13,15H2,1H3,(H2,21,22,23)

>  <InChI Key>
BYMIMTPDQNLDHL-UHFFFAOYSA-N

