
 CHEMBL119256

 55 55  0  0  0  0  0  0  0  0999 V2000
   11.0653   -0.5595    6.3790 C   0  0  0  0  0
   11.5094    0.0767    5.0717 C   0  0  0  0  0
   10.3154    0.4566    4.1953 C   0  0  0  0  0
   10.7759    1.0923    2.8829 C   0  0  0  0  0
    9.5910    1.5014    2.0050 C   0  0  0  0  0
   10.0733    2.1475    0.7040 C   0  0  0  0  0
    8.9024    2.5895   -0.1797 C   0  0  0  0  0
    9.3470    3.1193   -1.5491 C   0  0  0  0  0
   10.0848    4.4339   -1.4835 C   0  0  0  0  0
    9.3828    5.6454   -1.4575 C   0  0  0  0  0
   10.0671    6.8608   -1.3694 C   0  0  0  0  0
   11.4656    6.8880   -1.2945 C   0  0  0  0  0
   12.1667    5.6755   -1.3312 C   0  0  0  0  0
   11.4833    4.4616   -1.4270 C   0  0  0  0  0
   12.2062    8.1950   -1.1481 C   0  0  0  0  0
   12.0739    9.0363   -2.3416 N   0  0  0  0  0
   12.9668   10.1911   -2.2340 C   0  0  0  0  0
   12.8702   11.0641   -3.4854 C   0  0  0  0  0
   13.7242   12.3246   -3.3699 C   0  0  0  0  0
   15.4748   12.0533   -3.2376 P   0  0  0  0  0
   16.0031   11.2946   -2.0684 O   0  0  0  0  0
   15.9283   11.4076   -4.6300 O   0  0  0  0  0
   16.1441   13.5040   -3.3448 O   0  0  0  0  0
   11.9361   -0.8091    6.9934 H   0  0  0  0  0
   10.5037   -1.4809    6.1956 H   0  0  0  0  0
   10.4298    0.1231    6.9521 H   0  0  0  0  0
   12.1591   -0.6235    4.5338 H   0  0  0  0  0
   12.1071    0.9690    5.2921 H   0  0  0  0  0
    9.6702    1.1582    4.7379 H   0  0  0  0  0
    9.7154   -0.4362    3.9816 H   0  0  0  0  0
   11.4100    0.3838    2.3358 H   0  0  0  0  0
   11.3913    1.9740    3.1001 H   0  0  0  0  0
    8.9530    2.2062    2.5517 H   0  0  0  0  0
    8.9800    0.6200    1.7758 H   0  0  0  0  0
   10.7002    1.4348    0.1544 H   0  0  0  0  0
   10.7011    3.0112    0.9501 H   0  0  0  0  0
    8.3097    3.3483    0.3459 H   0  0  0  0  0
    8.2418    1.7295   -0.3467 H   0  0  0  0  0
    8.4613    3.2486   -2.1846 H   0  0  0  0  0
    9.9669    2.3708   -2.0588 H   0  0  0  0  0
    8.2964    5.6520   -1.5040 H   0  0  0  0  0
    9.5063    7.7933   -1.3542 H   0  0  0  0  0
   13.2527    5.6656   -1.2738 H   0  0  0  0  0
   12.0512    3.5342   -1.4418 H   0  0  0  0  0
   13.2648    7.9839   -0.9491 H   0  0  0  0  0
   11.8149    8.7204   -0.2681 H   0  0  0  0  0
   12.3292    8.4794   -3.1571 H   0  0  0  0  0
   13.9942    9.8371   -2.1126 H   0  0  0  0  0
   12.7009   10.7871   -1.3530 H   0  0  0  0  0
   11.8270   11.3615   -3.6500 H   0  0  0  0  0
   13.1875   10.4902   -4.3642 H   0  0  0  0  0
   13.3944   12.9106   -2.5044 H   0  0  0  0  0
   13.5412   12.9468   -4.2536 H   0  0  0  0  0
   16.8438   11.0733   -4.6189 H   0  0  0  0  0
   17.0869   13.5047   -3.0960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  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
 19 53  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119256

>  <PubChem CID>
10149985

>  <Formula>
C18H32NO3P

>  <Molecular Weight>
341.432000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CNCCCP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CNCCCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C18H32NO3P/c1-2-3-4-5-6-7-9-17-10-12-18(13-11-17)16-19-14-8-15-23(20,21)22/h10-13,19H,2-9,14-16H2,1H3,(H2,20,21,22)

>  <InChI Key>
HXDPHSXYLHIVSE-UHFFFAOYSA-N

