
 US9212196, Derivative 29

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.7044    2.8915    1.7838 C   0  0  0  0  0
    2.8812    3.0140    2.7464 C   0  0  0  0  0
    2.3916    2.9156    4.1918 C   0  0  0  0  0
    2.8487    2.2264    5.0903 O   0  0  0  0  0
    1.3620    3.7495    4.4625 O   0  0  0  0  0
    3.7879    1.9292    2.5326 O   0  0  0  0  0
    4.8587    2.1267    1.7099 C   0  0  0  0  0
    5.9107    1.2314    1.8990 C   0  0  0  0  0
    7.0607    1.2978    1.1078 C   0  0  0  0  0
    7.1675    2.2501    0.0880 C   0  0  0  0  0
    6.1076    3.1525   -0.0913 C   0  0  0  0  0
    4.9606    3.0895    0.7095 C   0  0  0  0  0
    8.3944    2.3607   -0.7871 C   0  0  0  0  0
    9.2803    3.3345   -0.2079 O   0  0  0  0  0
    9.4053    0.8862   -1.0886 P   0  0  0  0  0
   10.0241    0.3021    0.1477 O   0  0  0  0  0
    8.4508   -0.2264   -2.0986 C   0  0  0  0  0
    9.1294   -1.5317   -2.5158 C   0  0  0  0  0
    9.6963   -2.3903   -1.3762 C   0  0  0  0  0
    8.6433   -2.8255   -0.3403 C   0  0  0  0  0
    7.5611   -2.3108   -0.1139 O   0  0  0  0  0
    9.0424   -3.8961    0.3867 O   0  0  0  0  0
   10.3330   -3.5934   -1.9765 N   0  0  0  0  0
   10.5591    1.4213   -2.0891 O   0  0  0  0  0
    2.0379    2.8101    0.7453 H   0  0  0  0  0
    1.0369    3.7557    1.8620 H   0  0  0  0  0
    1.1184    1.9907    1.9980 H   0  0  0  0  0
    3.3856    3.9843    2.6596 H   0  0  0  0  0
    1.1719    3.5726    5.4089 H   0  0  0  0  0
    5.8400    0.4750    2.6783 H   0  0  0  0  0
    7.8566    0.5852    1.3133 H   0  0  0  0  0
    6.1669    3.9177   -0.8639 H   0  0  0  0  0
    4.1626    3.7966    0.5115 H   0  0  0  0  0
    8.0991    2.7383   -1.7728 H   0  0  0  0  0
    9.4047    3.0610    0.7227 H   0  0  0  0  0
    8.1652    0.3124   -3.0105 H   0  0  0  0  0
    7.5075   -0.4403   -1.5892 H   0  0  0  0  0
    9.9505   -1.2777   -3.1994 H   0  0  0  0  0
    8.4053   -2.1161   -3.0984 H   0  0  0  0  0
   10.4816   -1.8500   -0.8436 H   0  0  0  0  0
    8.3177   -4.0200    1.0347 H   0  0  0  0  0
    9.6157   -4.1534   -2.4367 H   0  0  0  0  0
   10.6567   -4.1733   -1.1960 H   0  0  0  0  0
   11.1265    2.1026   -1.6709 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 24  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
US9212196, Derivative 29

>  <PubChem CID>
122197959

>  <Formula>
C14H20NO8P

>  <Molecular Weight>
361.287000

>  <IUPAC Name>
(2R)-2-amino-4-[[[4-(1-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C(=O)O)OC1=CC=C(C=C1)C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
CC(C(=O)O)OC1=CC=C(C=C1)C(O)P(=O)(CC[C@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C14H20NO8P/c1-8(12(16)17)23-10-4-2-9(3-5-10)14(20)24(21,22)7-6-11(15)13(18)19/h2-5,8,11,14,20H,6-7,15H2,1H3,(H,16,17)(H,18,19)(H,21,22)/t8?,11-,14?/m1/s1

>  <InChI Key>
APKUZALKBDSBHZ-IYXOAMITSA-N

