
 US9212196, Derivative 22

 42 42  0  0  0  0  0  0  0  0999 V2000
   -0.7182   -3.7049    1.7956 C   0  0  0  0  0
    0.1659   -4.0085    2.8405 C   0  0  0  0  0
    1.3692   -3.3093    3.0040 C   0  0  0  0  0
    1.6817   -2.3033    2.0831 C   0  0  0  0  0
    0.8017   -1.9995    1.0402 C   0  0  0  0  0
   -0.4177   -2.6765    0.8973 C   0  0  0  0  0
   -1.3383   -2.2871   -0.2303 C   0  0  0  0  0
   -1.0093   -3.0646   -1.3886 O   0  0  0  0  0
   -3.1287   -2.3344    0.0007 P   0  0  0  0  0
   -3.7606   -3.6726    0.2416 O   0  0  0  0  0
   -3.5374   -1.0896    1.2136 C   0  0  0  0  0
   -5.0105   -0.9692    1.6078 C   0  0  0  0  0
   -5.9602   -0.3708    0.5613 C   0  0  0  0  0
   -5.5865    1.0694    0.1763 C   0  0  0  0  0
   -4.8662    1.8346    0.7954 O   0  0  0  0  0
   -6.2066    1.4790   -0.9546 O   0  0  0  0  0
   -6.0584   -1.2295   -0.6476 N   0  0  0  0  0
   -3.6442   -1.7060   -1.4015 O   0  0  0  0  0
    2.8427   -1.5850    2.1666 O   0  0  0  0  0
    2.1051   -3.7221    4.0866 O   0  0  0  0  0
    3.3462   -3.0679    4.3134 C   0  0  0  0  0
    4.0454   -3.5668    5.5632 C   0  0  0  0  0
    3.6643   -4.4064    6.3620 O   0  0  0  0  0
    5.2324   -2.9436    5.7565 O   0  0  0  0  0
   -1.6311   -4.2893    1.6953 H   0  0  0  0  0
   -0.0872   -4.8083    3.5350 H   0  0  0  0  0
    1.0611   -1.2280    0.3192 H   0  0  0  0  0
   -1.1238   -1.2433   -0.4913 H   0  0  0  0  0
   -1.7645   -2.9580   -2.0005 H   0  0  0  0  0
   -3.1375   -0.1236    0.8911 H   0  0  0  0  0
   -2.9843   -1.3552    2.1230 H   0  0  0  0  0
   -5.0633   -0.3463    2.5104 H   0  0  0  0  0
   -5.3800   -1.9611    1.8975 H   0  0  0  0  0
   -6.9611   -0.3087    1.0066 H   0  0  0  0  0
   -5.8926    2.4001   -1.0778 H   0  0  0  0  0
   -6.5211   -2.1049   -0.3728 H   0  0  0  0  0
   -6.7286   -0.7641   -1.2761 H   0  0  0  0  0
   -4.6300   -1.5717   -1.3767 H   0  0  0  0  0
    2.8780   -0.9487    1.4358 H   0  0  0  0  0
    3.1780   -1.9972    4.4761 H   0  0  0  0  0
    4.0254   -3.2682    3.4767 H   0  0  0  0  0
    5.5691   -3.3454    6.5846 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
US9212196, Derivative 22

>  <PubChem CID>
122197952

>  <Formula>
C13H18NO9P

>  <Molecular Weight>
363.259000

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

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC(=C(C=C1C(O)P(=O)(CCC(C(=O)O)N)O)O)OCC(=O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(O)P(=O)(CC[C@H](C(=O)O)N)O)O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C13H18NO9P/c14-8(12(18)19)3-4-24(21,22)13(20)7-1-2-10(9(15)5-7)23-6-11(16)17/h1-2,5,8,13,15,20H,3-4,6,14H2,(H,16,17)(H,18,19)(H,21,22)/t8-,13?/m1/s1

>  <InChI Key>
USSOEGIWLJVUKK-UOGPZTOASA-N

