
 CHEMBL115664

 46 45  0  0  0  0  0  0  0  0999 V2000
    1.1785   -0.5282   -1.2495 C   0  0  0  0  0
    2.6478   -0.4171   -0.8761 C   0  0  0  0  0
    3.0942    1.0393   -0.7773 C   0  0  0  0  0
    4.5770    1.1476   -0.4383 C   0  0  0  0  0
    4.9236    2.5285   -0.3648 O   0  0  0  0  0
    6.3226    2.7157   -0.1308 C   0  0  0  0  0
    7.0916    2.2463   -1.2386 O   0  0  0  0  0
    8.3450    1.6990   -0.8467 C   0  0  0  0  0
    9.0823    1.2500   -2.1037 C   0  0  0  0  0
   10.4425    0.6452   -1.7699 C   0  0  0  0  0
   11.1803    0.2041   -3.0235 C   0  0  0  0  0
    6.5849    4.5041    0.0309 P   0  0  0  0  0
    6.4010    5.3646   -1.1848 O   0  0  0  0  0
    5.6427    5.0338    1.4625 C   0  0  0  0  0
    5.8343    6.5097    1.7970 C   0  0  0  0  0
    5.0554    6.9053    3.0474 C   0  0  0  0  0
    5.2443    8.3210    3.3326 N   0  0  0  0  0
    8.1155    4.6670    0.5480 O   0  0  0  0  0
    0.8808   -1.5800   -1.3073 H   0  0  0  0  0
    0.9856   -0.0672   -2.2238 H   0  0  0  0  0
    0.5451   -0.0359   -0.5044 H   0  0  0  0  0
    3.2487   -0.9414   -1.6284 H   0  0  0  0  0
    2.8151   -0.9228    0.0821 H   0  0  0  0  0
    2.5058    1.5678   -0.0175 H   0  0  0  0  0
    2.9015    1.5603   -1.7232 H   0  0  0  0  0
    5.1693    0.6486   -1.2137 H   0  0  0  0  0
    4.7817    0.6713    0.5279 H   0  0  0  0  0
    6.5970    2.2165    0.8068 H   0  0  0  0  0
    8.1767    0.8415   -0.1847 H   0  0  0  0  0
    8.9360    2.4491   -0.3137 H   0  0  0  0  0
    9.2012    2.1059   -2.7798 H   0  0  0  0  0
    8.4651    0.5230   -2.6459 H   0  0  0  0  0
   10.3129   -0.2179   -1.1067 H   0  0  0  0  0
   11.0547    1.3784   -1.2323 H   0  0  0  0  0
   10.6045   -0.5462   -3.5751 H   0  0  0  0  0
   12.1468   -0.2366   -2.7589 H   0  0  0  0  0
   11.3653    1.0535   -3.6892 H   0  0  0  0  0
    5.9353    4.4156    2.3184 H   0  0  0  0  0
    4.5823    4.8368    1.2706 H   0  0  0  0  0
    5.5116    7.1161    0.9419 H   0  0  0  0  0
    6.9027    6.7132    1.9389 H   0  0  0  0  0
    5.3925    6.3144    3.9063 H   0  0  0  0  0
    3.9877    6.7079    2.9052 H   0  0  0  0  0
    6.2313    8.5177    3.4894 H   0  0  0  0  0
    4.7605    8.5638    4.1964 H   0  0  0  0  0
    8.5961    5.2840   -0.0442 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 18  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115664

>  <PubChem CID>
9878836

>  <Formula>
C12H28NO4P

>  <Molecular Weight>
281.333000

>  <IUPAC Name>
3-aminopropyl(dibutoxymethyl)phosphinic acid

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC(OCCCC)P(=O)(CCCN)O

>  <Isomeric SMILES>
CCCCOC(OCCCC)P(=O)(CCCN)O

>  <InChI Std. ID>
InChI=1S/C12H28NO4P/c1-3-5-9-16-12(17-10-6-4-2)18(14,15)11-7-8-13/h12H,3-11,13H2,1-2H3,(H,14,15)

>  <InChI Key>
QOIZJKQEHAJIKY-UHFFFAOYSA-N

