
 CHEMBL1076865

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.4097    0.3794    0.6911 C   0  0  0  0  0
    0.4579    0.9451    1.7447 C   0  0  0  0  0
   -1.2654    0.7267    1.3180 P   0  0  0  0  0
   -1.6667    1.3298    0.0109 O   0  0  0  0  0
   -1.6833   -0.9894    1.5492 C   0  0  0  0  0
   -3.1613   -1.2441    1.3195 C   0  0  0  0  0
   -3.5205   -0.9986   -0.1288 C   0  0  0  0  0
   -3.0078   -1.5238   -1.1052 O   0  0  0  0  0
   -4.4943   -0.0771   -0.2779 O   0  0  0  0  0
   -3.5625   -2.9428    1.7078 Cl  0  0  0  0  0
   -2.0376    1.4638    2.5270 O   0  0  0  0  0
    2.8969    0.5186    1.0275 C   0  0  0  0  0
    3.3210    1.9927    1.0781 C   0  0  0  0  0
    3.2063    2.8083    0.1782 O   0  0  0  0  0
    3.8382    2.3699    2.2687 O   0  0  0  0  0
    3.2176   -0.1931    2.2883 N   0  0  0  0  0
    1.1751   -0.6809    0.5348 H   0  0  0  0  0
    1.2041    0.8753   -0.2659 H   0  0  0  0  0
    0.6419    2.0173    1.8717 H   0  0  0  0  0
    0.6280    0.4696    2.7159 H   0  0  0  0  0
   -1.4012   -1.2809    2.5676 H   0  0  0  0  0
   -1.0760   -1.5923    0.8644 H   0  0  0  0  0
   -3.7728   -0.6097    1.9681 H   0  0  0  0  0
   -4.5372    0.0644   -1.2477 H   0  0  0  0  0
   -2.0890    2.4358    2.4158 H   0  0  0  0  0
    3.4899    0.0505    0.2331 H   0  0  0  0  0
    4.0585    3.3170    2.1367 H   0  0  0  0  0
    2.9463    0.4154    3.0658 H   0  0  0  0  0
    4.2362   -0.2287    2.3725 H   0  0  0  0  0
  1 12  1  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3 11  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 24  1  0  0  0
 11 25  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1076865

>  <PubChem CID>
46197780

>  <Formula>
C7H13ClNO6P

>  <Molecular Weight>
273.606000

>  <IUPAC Name>
(2S)-2-amino-4-[(2-carboxy-2-chloroethyl)-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C(CP(=O)(CC(C(=O)O)Cl)O)C(C(=O)O)N

>  <Isomeric SMILES>
C(CP(=O)(CC(C(=O)O)Cl)O)[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C7H13ClNO6P/c8-4(6(10)11)3-16(14,15)2-1-5(9)7(12)13/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4?,5-/m0/s1

>  <InChI Key>
FQUOPRSIELVFTB-AKGZTFGVSA-N

