
 US9212196, Derivative 13

 42 42  0  0  0  0  0  0  0  0999 V2000
   -2.6313   -2.0430    1.0830 C   0  0  0  0  0
   -2.2684   -3.3627    1.3656 C   0  0  0  0  0
   -3.1657   -4.4086    1.1581 C   0  0  0  0  0
   -4.4287   -4.1295    0.6416 C   0  0  0  0  0
   -4.7920   -2.8088    0.3501 C   0  0  0  0  0
   -3.8958   -1.7485    0.5587 C   0  0  0  0  0
   -4.3320   -0.3318    0.2656 C   0  0  0  0  0
   -4.9197    0.2209    1.4565 O   0  0  0  0  0
   -3.0977    0.8781   -0.2841 P   0  0  0  0  0
   -1.9989    1.1329    0.7054 O   0  0  0  0  0
   -2.6029    0.4381   -1.9368 C   0  0  0  0  0
   -1.5491    1.3289   -2.5949 C   0  0  0  0  0
   -0.2138    1.4593   -1.8480 C   0  0  0  0  0
    0.5110    0.1129   -1.6528 C   0  0  0  0  0
    0.0070   -0.9681   -1.3895 O   0  0  0  0  0
    1.8571    0.2108   -1.7629 O   0  0  0  0  0
    0.6474    2.3994   -2.6178 N   0  0  0  0  0
   -3.9705    2.2255   -0.4961 O   0  0  0  0  0
   -2.6872   -5.6536    1.4568 O   0  0  0  0  0
   -3.6662   -6.6303    1.8294 C   0  0  0  0  0
   -2.9387   -7.8908    2.2967 C   0  0  0  0  0
   -2.3496   -7.6839    3.5786 O   0  0  0  0  0
   -1.9006   -1.2630    1.2855 H   0  0  0  0  0
   -1.2793   -3.5740    1.7655 H   0  0  0  0  0
   -5.1478   -4.9164    0.4422 H   0  0  0  0  0
   -5.7890   -2.6142   -0.0415 H   0  0  0  0  0
   -5.1138   -0.3448   -0.5024 H   0  0  0  0  0
   -4.2700    0.0703    2.1700 H   0  0  0  0  0
   -3.5015    0.4580   -2.5662 H   0  0  0  0  0
   -2.2757   -0.6047   -1.9456 H   0  0  0  0  0
   -1.9832    2.3308   -2.7108 H   0  0  0  0  0
   -1.3696    0.9442   -3.6077 H   0  0  0  0  0
   -0.3527    1.9042   -0.8611 H   0  0  0  0  0
    2.1701   -0.6976   -1.5681 H   0  0  0  0  0
    0.8560    1.9816   -3.5247 H   0  0  0  0  0
    1.5534    2.4235   -2.1399 H   0  0  0  0  0
   -4.3677    2.5426    0.3424 H   0  0  0  0  0
   -4.2771   -6.8888    0.9582 H   0  0  0  0  0
   -4.2932   -6.2387    2.6395 H   0  0  0  0  0
   -2.1434   -8.1598    1.5939 H   0  0  0  0  0
   -3.6435   -8.7226    2.3862 H   0  0  0  0  0
   -1.7475   -8.4302    3.7395 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8 28  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 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
US9212196, Derivative 13

>  <PubChem CID>
122197945

>  <Formula>
C13H20NO7P

>  <Molecular Weight>
333.277000

>  <IUPAC Name>
(2R)-2-amino-4-[hydroxy-[hydroxy-[4-(2-hydroxyethoxy)phenyl]methyl]phosphoryl]butanoic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C13H20NO7P/c14-11(12(16)17)5-8-22(19,20)13(18)9-1-3-10(4-2-9)21-7-6-15/h1-4,11,13,15,18H,5-8,14H2,(H,16,17)(H,19,20)/t11-,13?/m1/s1

>  <InChI Key>
SZLONTKCSWELSJ-JTDNENJMSA-N

