
 US9212196, Derivative 28

 41 41  0  0  0  0  0  0  0  0999 V2000
    2.2410    0.5203   -0.9325 C   0  0  0  0  0
    3.2136    1.5135   -0.7516 C   0  0  0  0  0
    4.4770    1.2900   -1.3181 C   0  0  0  0  0
    4.7233    0.1534   -2.0936 C   0  0  0  0  0
    3.7298   -0.7941   -2.3385 C   0  0  0  0  0
    2.4956   -0.6054   -1.7205 C   0  0  0  0  0
    1.5046   -1.4984   -1.8590 F   0  0  0  0  0
    4.0734   -1.8312   -3.1629 O   0  0  0  0  0
    2.9992   -2.5640   -3.7425 C   0  0  0  0  0
    3.4830   -3.3731   -4.9304 C   0  0  0  0  0
    4.5832   -3.3520   -5.4624 O   0  0  0  0  0
    2.5143   -4.1764   -5.4271 O   0  0  0  0  0
    5.9450   -0.0020   -2.6247 F   0  0  0  0  0
    2.9182    2.7452    0.0839 C   0  0  0  0  0
    3.9275    3.7457   -0.1425 O   0  0  0  0  0
    1.3347    3.6101   -0.1464 P   0  0  0  0  0
    1.2665    4.9106    0.6035 O   0  0  0  0  0
    1.0460    3.7908   -1.9029 C   0  0  0  0  0
   -0.1630    4.6413   -2.3030 C   0  0  0  0  0
   -1.5405    3.9805   -2.1485 C   0  0  0  0  0
   -1.7207    2.6942   -2.9721 C   0  0  0  0  0
   -2.4488    1.7571   -2.6769 O   0  0  0  0  0
   -1.0602    2.6933   -4.1439 O   0  0  0  0  0
   -1.8503    3.7140   -0.7177 N   0  0  0  0  0
    0.2045    2.5727    0.3495 O   0  0  0  0  0
    1.2603    0.5934   -0.4694 H   0  0  0  0  0
    5.2901    1.9993   -1.1738 H   0  0  0  0  0
    2.2243   -1.8876   -4.1229 H   0  0  0  0  0
    2.5972   -3.2641   -3.0027 H   0  0  0  0  0
    2.9542   -4.6298   -6.1768 H   0  0  0  0  0
    2.9946    2.4593    1.1389 H   0  0  0  0  0
    3.6474    4.5293    0.3734 H   0  0  0  0  0
    1.0004    2.8079   -2.3807 H   0  0  0  0  0
    1.9382    4.2849   -2.3079 H   0  0  0  0  0
   -0.0368    4.9317   -3.3535 H   0  0  0  0  0
   -0.1474    5.5751   -1.7274 H   0  0  0  0  0
   -2.3014    4.6768   -2.5231 H   0  0  0  0  0
   -1.3029    1.8378   -4.5574 H   0  0  0  0  0
   -2.0409    4.6176   -0.2679 H   0  0  0  0  0
   -2.7546    3.2196   -0.7006 H   0  0  0  0  0
   -0.7089    2.9139    0.1519 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 30  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 25  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
US9212196, Derivative 28

>  <PubChem CID>
122197958

>  <Formula>
C13H16F2NO8P

>  <Molecular Weight>
383.241000

>  <IUPAC Name>
(2R)-2-amino-4-[[[4-(carboxymethoxy)-3,5-difluorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=C(C=C(C(=C1F)OCC(=O)O)F)C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
C1=C(C=C(C(=C1F)OCC(=O)O)F)C(O)P(=O)(CC[C@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C13H16F2NO8P/c14-7-3-6(4-8(15)11(7)24-5-10(17)18)13(21)25(22,23)2-1-9(16)12(19)20/h3-4,9,13,21H,1-2,5,16H2,(H,17,18)(H,19,20)(H,22,23)/t9-,13?/m1/s1

>  <InChI Key>
ILIGGRZKVRBOPK-CGCSKFHYSA-N

