
 CHEMBL113513

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.6381   -0.1978    0.4871 C   0  0  0  0  0
   -0.7673   -0.9499    1.2722 C   0  0  0  0  0
    0.6122   -0.8402    1.0865 C   0  0  0  0  0
    1.1367    0.0189    0.1101 C   0  0  0  0  0
    0.2476    0.7666   -0.6729 C   0  0  0  0  0
   -1.1311    0.6618   -0.4852 C   0  0  0  0  0
    2.8762    0.1820   -0.1288 P   0  0  0  0  0
    3.3699    0.5172   -1.5106 O   0  0  0  0  0
    3.6179    1.2137    1.1394 C   0  0  0  0  0
    3.1395    2.6598    1.2092 C   0  0  0  0  0
    3.5855    3.5390    0.0407 C   0  0  0  0  0
    2.8604    3.2463   -1.1850 N   0  0  0  0  0
    3.4847   -1.2715    0.2576 O   0  0  0  0  0
   -2.7121   -0.2793    0.6328 H   0  0  0  0  0
   -1.1624   -1.6204    2.0309 H   0  0  0  0  0
    1.2827   -1.4291    1.7091 H   0  0  0  0  0
    0.6345    1.4445   -1.4329 H   0  0  0  0  0
   -1.8076    1.2540   -1.0969 H   0  0  0  0  0
    4.7067    1.1904    1.0145 H   0  0  0  0  0
    3.4075    0.7408    2.1065 H   0  0  0  0  0
    3.5405    3.1013    2.1302 H   0  0  0  0  0
    2.0477    2.6868    1.3023 H   0  0  0  0  0
    4.6634    3.4404   -0.1283 H   0  0  0  0  0
    3.3946    4.5856    0.3039 H   0  0  0  0  0
    3.1811    2.3461   -1.5749 H   0  0  0  0  0
    3.1215    3.9270   -1.8994 H   0  0  0  0  0
    3.3451   -1.9172   -0.4631 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6 18  1  0  0  0
  7 13  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL113513

>  <PubChem CID>
10104206

>  <Formula>
C9H14NO2P

>  <Molecular Weight>
199.190000

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

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)P(=O)(CCCN)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)P(=O)(CCCN)O

>  <InChI Std. ID>
InChI=1S/C9H14NO2P/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2,(H,11,12)

>  <InChI Key>
MDGPUUSWAVZTOJ-UHFFFAOYSA-N

