
 CHEMBL114759

 28 27  0  0  0  0  0  0  0  0999 V2000
    1.4222    0.2539   -0.7157 C   0  0  0  0  0
    2.7899    0.8562   -1.0090 C   0  0  0  0  0
    3.4914    1.2963    0.2759 C   0  0  0  0  0
    4.8693    1.8984    0.0151 C   0  0  0  0  0
    4.8750    3.6220   -0.4519 P   0  0  0  0  0
    4.1591    3.9233   -1.7325 O   0  0  0  0  0
    4.3825    4.6332    0.9127 C   0  0  0  0  0
    5.2149    4.4220    2.1428 C   0  0  0  0  0
    4.9673    3.4907    2.9141 O   0  0  0  0  0
    6.3878    5.3771    2.3573 C   0  0  0  0  0
    7.0327    5.1225    3.6544 N   0  0  0  0  0
    6.4444    3.9565   -0.6311 O   0  0  0  0  0
    0.9966   -0.1826   -1.6255 H   0  0  0  0  0
    0.7303    1.0194   -0.3507 H   0  0  0  0  0
    1.4897   -0.5369    0.0400 H   0  0  0  0  0
    2.6677    1.7004   -1.6930 H   0  0  0  0  0
    3.4028    0.1070   -1.5226 H   0  0  0  0  0
    3.6126    0.4186    0.9234 H   0  0  0  0  0
    2.8664    2.0146    0.8180 H   0  0  0  0  0
    5.3886    1.3203   -0.7594 H   0  0  0  0  0
    5.4728    1.7946    0.9242 H   0  0  0  0  0
    3.3359    4.4409    1.1753 H   0  0  0  0  0
    4.4338    5.6921    0.6340 H   0  0  0  0  0
    6.0159    6.4055    2.3420 H   0  0  0  0  0
    7.1193    5.2447    1.5571 H   0  0  0  0  0
    6.3123    5.1438    4.3800 H   0  0  0  0  0
    7.3503    4.1507    3.6634 H   0  0  0  0  0
    6.8009    3.6544   -1.4934 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5 12  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114759

>  <PubChem CID>
10375338

>  <Formula>
C7H16NO3P

>  <Molecular Weight>
193.183000

>  <IUPAC Name>
(3-amino-2-oxopropyl)-butylphosphinic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCP(=O)(CC(=O)CN)O

>  <Isomeric SMILES>
CCCCP(=O)(CC(=O)CN)O

>  <InChI Std. ID>
InChI=1S/C7H16NO3P/c1-2-3-4-12(10,11)6-7(9)5-8/h2-6,8H2,1H3,(H,10,11)

>  <InChI Key>
MWYPZOYBCYPALN-UHFFFAOYSA-N

