
 CHEMBL117007

 59 59  0  0  0  0  0  0  0  0999 V2000
   14.9382   -0.7109    1.1596 C   0  0  0  0  0
   14.7328    0.3020    2.2759 C   0  0  0  0  0
   14.4553    1.6923    1.7074 C   0  0  0  0  0
   14.1719    2.7143    2.8112 C   0  0  0  0  0
   13.9325    4.1293    2.2706 C   0  0  0  0  0
   12.6970    4.2143    1.3722 C   0  0  0  0  0
   12.4367    5.6379    0.8815 C   0  0  0  0  0
   11.2995    5.6981   -0.1449 C   0  0  0  0  0
    9.9144    5.2827    0.3795 C   0  0  0  0  0
    9.3506    6.1259    1.5058 C   0  0  0  0  0
    8.6777    5.5152    2.5754 C   0  0  0  0  0
    8.1281    6.2813    3.6106 C   0  0  0  0  0
    8.2267    7.6782    3.5922 C   0  0  0  0  0
    8.8714    8.2884    2.5081 C   0  0  0  0  0
    9.4242    7.5239    1.4791 C   0  0  0  0  0
    7.6752    8.5170    4.7238 C   0  0  0  0  0
    8.5590    8.6015    5.9060 N   0  0  0  0  0
    9.8476    9.2559    5.6270 C   0  0  0  0  0
    9.7413   10.7393    5.2582 C   0  0  0  0  0
    8.8971   11.5706    6.2193 C   0  0  0  0  0
    9.4146   11.4907    7.9225 P   0  0  0  0  0
   10.8570   11.7658    8.1794 O   0  0  0  0  0
    8.4130   12.4816    8.6791 O   0  0  0  0  0
    8.8960   10.0732    8.4580 O   0  0  0  0  0
    9.0043    5.3287   -0.7239 O   0  0  0  0  0
   15.1909   -1.6908    1.5755 H   0  0  0  0  0
   15.7496   -0.4025    0.4925 H   0  0  0  0  0
   14.0275   -0.8210    0.5614 H   0  0  0  0  0
   15.6247    0.3300    2.9118 H   0  0  0  0  0
   13.8935   -0.0209    2.9029 H   0  0  0  0  0
   13.5987    1.6229    1.0286 H   0  0  0  0  0
   15.3147    2.0251    1.1128 H   0  0  0  0  0
   15.0224    2.7454    3.5033 H   0  0  0  0  0
   13.2999    2.3956    3.3953 H   0  0  0  0  0
   14.8190    4.4662    1.7198 H   0  0  0  0  0
   13.8089    4.8110    3.1212 H   0  0  0  0  0
   11.8287    3.8439    1.9280 H   0  0  0  0  0
   12.8264    3.5689    0.4973 H   0  0  0  0  0
   13.3461    6.0239    0.4037 H   0  0  0  0  0
   12.2267    6.2972    1.7308 H   0  0  0  0  0
   11.5546    5.0542   -0.9981 H   0  0  0  0  0
   11.2560    6.7083   -0.5705 H   0  0  0  0  0
    9.9559    4.2343    0.6953 H   0  0  0  0  0
    8.5745    4.4318    2.6109 H   0  0  0  0  0
    7.6160    5.7775    4.4278 H   0  0  0  0  0
    8.9574    9.3711    2.4562 H   0  0  0  0  0
    9.9124    8.0374    0.6538 H   0  0  0  0  0
    6.7240    8.0748    5.0469 H   0  0  0  0  0
    7.4076    9.5169    4.3628 H   0  0  0  0  0
    8.7625    7.6348    6.1789 H   0  0  0  0  0
   10.4073    8.7184    4.8538 H   0  0  0  0  0
   10.4625    9.1642    6.5299 H   0  0  0  0  0
    9.3376   10.8548    4.2472 H   0  0  0  0  0
   10.7568   11.1523    5.2343 H   0  0  0  0  0
    7.8426   11.2817    6.1515 H   0  0  0  0  0
    8.9475   12.6170    5.8970 H   0  0  0  0  0
    8.6593   12.5672    9.6210 H   0  0  0  0  0
    8.4855    9.5090    7.7629 H   0  0  0  0  0
    8.1431    5.6269   -0.3842 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 25  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
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 25 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117007

>  <PubChem CID>
10287091

>  <Formula>
C19H34NO4P

>  <Molecular Weight>
371.458000

>  <IUPAC Name>
3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-9-19(21)18-12-10-17(11-13-18)16-20-14-8-15-25(22,23)24/h10-13,19-21H,2-9,14-16H2,1H3,(H2,22,23,24)

>  <InChI Key>
AMJOZICHTKJDOI-UHFFFAOYSA-N

