
 US9212196, Derivative 5

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.9543   -0.6297    0.5771 C   0  0  0  0  0
    3.2441   -0.3142    0.0664 O   0  0  0  0  0
    3.6321    0.9987    0.1353 C   0  0  0  0  0
    2.7430    2.0819    0.2172 C   0  0  0  0  0
    3.2093    3.4105    0.2495 C   0  0  0  0  0
    4.5891    3.6422    0.1647 C   0  0  0  0  0
    5.4679    2.5572    0.0729 C   0  0  0  0  0
    5.0127    1.2379    0.0842 C   0  0  0  0  0
    5.8764    0.1763   -0.0011 O   0  0  0  0  0
    6.3655   -0.2080    1.2816 C   0  0  0  0  0
    5.6471   -1.4090    1.8642 C   0  0  0  0  0
    4.7274   -1.3835    2.6681 O   0  0  0  0  0
    6.1315   -2.5869    1.4196 O   0  0  0  0  0
    6.8848    2.8355   -0.0042 N   0  0  0  0  0
    7.3838    3.4490    0.9508 O   0  0  0  0  0
    7.4929    2.4616   -1.0133 O   0  0  0  0  0
    2.2285    4.5599    0.3302 C   0  0  0  0  0
    2.6152    5.4278    1.4103 O   0  0  0  0  0
    2.0779    5.6054   -1.1404 P   0  0  0  0  0
    3.3333    6.3651   -1.4490 O   0  0  0  0  0
    1.3951    4.6140   -2.4558 C   0  0  0  0  0
    1.1271    5.4052   -3.7350 C   0  0  0  0  0
    0.3373    4.6062   -4.7751 C   0  0  0  0  0
   -1.1361    4.4830   -4.3502 C   0  0  0  0  0
   -1.5749    3.7403   -3.4857 O   0  0  0  0  0
   -1.9624    5.3378   -4.9938 O   0  0  0  0  0
    0.4462    5.2888   -6.0865 N   0  0  0  0  0
    0.8806    6.6243   -0.7604 O   0  0  0  0  0
    1.1711   -0.2865   -0.1058 H   0  0  0  0  0
    1.8092   -0.2203    1.5824 H   0  0  0  0  0
    1.8810   -1.7195    0.6460 H   0  0  0  0  0
    1.6707    1.9056    0.2477 H   0  0  0  0  0
    4.9842    4.6580    0.1645 H   0  0  0  0  0
    6.3364    0.6046    2.0206 H   0  0  0  0  0
    7.4247   -0.4679    1.1700 H   0  0  0  0  0
    5.5690   -3.2603    1.8538 H   0  0  0  0  0
    1.2327    4.1801    0.5825 H   0  0  0  0  0
    3.3209    6.0090    1.0645 H   0  0  0  0  0
    0.4750    4.1607   -2.0766 H   0  0  0  0  0
    2.0843    3.7920   -2.6787 H   0  0  0  0  0
    2.0976    5.7122   -4.1466 H   0  0  0  0  0
    0.5922    6.3300   -3.4842 H   0  0  0  0  0
    0.7418    3.5956   -4.8941 H   0  0  0  0  0
   -2.8403    5.1733   -4.5903 H   0  0  0  0  0
   -0.0528    6.1799   -6.0128 H   0  0  0  0  0
   -0.0961    4.7593   -6.7706 H   0  0  0  0  0
    1.1070    7.2427   -0.0354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 28  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
US9212196, Derivative 5

>  <PubChem CID>
122197937

>  <Formula>
C14H19N2O11P

>  <Molecular Weight>
422.283000

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

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=CC(=C1OCC(=O)O)[N+](=O)[O-])C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OCC(=O)O)[N+](=O)[O-])C(O)P(=O)(CC[C@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C14H19N2O11P/c1-26-10-5-7(4-9(16(22)23)12(10)27-6-11(17)18)14(21)28(24,25)3-2-8(15)13(19)20/h4-5,8,14,21H,2-3,6,15H2,1H3,(H,17,18)(H,19,20)(H,24,25)/t8-,14?/m1/s1

>  <InChI Key>
OCWGTIQPGGIBEM-ZSYIFEHUSA-N

