
 CHEMBL332373

 56 56  0  0  0  0  0  0  0  0999 V2000
    2.4760    1.6910   -2.0348 C   0  0  0  0  0
    3.9426    1.9638   -1.7438 C   0  0  0  0  0
    4.1166    3.0556   -0.6870 C   0  0  0  0  0
    5.5955    3.3942   -0.4883 C   0  0  0  0  0
    5.7994    4.4058    0.6434 C   0  0  0  0  0
    7.2568    4.8673    0.7886 C   0  0  0  0  0
    7.7165    5.7006   -0.4094 C   0  0  0  0  0
    9.1072    6.3124   -0.2493 C   0  0  0  0  0
   10.0803    5.2760   -0.1323 O   0  0  0  0  0
   11.3803    5.5894   -0.4240 C   0  0  0  0  0
   11.8357    6.7766   -0.9916 C   0  0  0  0  0
   13.1898    6.9382   -1.3067 C   0  0  0  0  0
   14.1264    5.9249   -1.0494 C   0  0  0  0  0
   13.6680    4.7520   -0.4395 C   0  0  0  0  0
   12.3098    4.5835   -0.1421 C   0  0  0  0  0
   15.5626    6.1717   -1.4645 C   0  0  0  0  0
   16.4775    5.0391   -1.2832 N   0  0  0  0  0
   17.7611    5.3169   -1.9253 C   0  0  0  0  0
   18.8473    4.3055   -1.5524 C   0  0  0  0  0
   18.6665    2.9103   -2.1386 C   0  0  0  0  0
   17.3448    1.9396   -1.4676 P   0  0  0  0  0
   15.9427    2.3146   -1.8132 O   0  0  0  0  0
   17.6592    0.4311   -1.9076 O   0  0  0  0  0
   17.5975    1.8467    0.1090 O   0  0  0  0  0
    2.3787    0.8579   -2.7381 H   0  0  0  0  0
    1.9976    2.5685   -2.4816 H   0  0  0  0  0
    1.9333    1.4306   -1.1208 H   0  0  0  0  0
    4.4432    2.2562   -2.6744 H   0  0  0  0  0
    4.4191    1.0395   -1.3970 H   0  0  0  0  0
    3.6773    2.7230    0.2609 H   0  0  0  0  0
    3.5758    3.9589   -0.9960 H   0  0  0  0  0
    5.9844    3.7894   -1.4324 H   0  0  0  0  0
    6.1611    2.4822   -0.2630 H   0  0  0  0  0
    5.4819    3.9484    1.5887 H   0  0  0  0  0
    5.1553    5.2794    0.4849 H   0  0  0  0  0
    7.9101    3.9973    0.9221 H   0  0  0  0  0
    7.3384    5.4723    1.6998 H   0  0  0  0  0
    6.9984    6.5102   -0.5861 H   0  0  0  0  0
    7.7297    5.0696   -1.3046 H   0  0  0  0  0
    9.1517    6.9509    0.6398 H   0  0  0  0  0
    9.2656    6.9219   -1.1438 H   0  0  0  0  0
   11.1725    7.6001   -1.2286 H   0  0  0  0  0
   13.5107    7.8674   -1.7741 H   0  0  0  0  0
   14.3566    3.9440   -0.2020 H   0  0  0  0  0
   11.9731    3.6526    0.3073 H   0  0  0  0  0
   15.9359    7.0250   -0.8849 H   0  0  0  0  0
   15.5475    6.4547   -2.5259 H   0  0  0  0  0
   16.0410    4.2168   -1.7202 H   0  0  0  0  0
   18.1184    6.3054   -1.6093 H   0  0  0  0  0
   17.6420    5.3476   -3.0153 H   0  0  0  0  0
   18.9333    4.2403   -0.4613 H   0  0  0  0  0
   19.8048    4.6996   -1.9170 H   0  0  0  0  0
   19.5982    2.3573   -1.9689 H   0  0  0  0  0
   18.5447    2.9774   -3.2257 H   0  0  0  0  0
   16.9133   -0.1729   -1.7381 H   0  0  0  0  0
   16.8231    1.5285    0.6072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  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 42  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
M  END

>  <Chemical Name>
CHEMBL332373

>  <PubChem CID>
10172354

>  <Formula>
C18H32NO4P

>  <Molecular Weight>
357.431000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-14-23-18-11-9-17(10-12-18)16-19-13-8-15-24(20,21)22/h9-12,19H,2-8,13-16H2,1H3,(H2,20,21,22)

>  <InChI Key>
BDZJQGMIIWGSHK-UHFFFAOYSA-N

