
 CHEMBL3918221

 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.7983   -0.7965    1.4594 C   0  0  0  0  0
   -0.1272    0.3667    1.8385 C   0  0  0  0  0
    0.7067    1.0207    0.9313 C   0  0  0  0  0
    0.9141    0.5017   -0.3497 C   0  0  0  0  0
    0.2402   -0.6788   -0.7156 C   0  0  0  0  0
   -0.6205   -1.3369    0.1794 C   0  0  0  0  0
   -1.3717   -2.5736   -0.2602 C   0  0  0  0  0
   -1.1739   -3.6291    0.6957 O   0  0  0  0  0
   -3.1628   -2.3923   -0.4640 P   0  0  0  0  0
   -3.8962   -2.2481    0.8364 O   0  0  0  0  0
   -3.4458   -1.1231   -1.6846 C   0  0  0  0  0
   -4.9057   -0.9947   -2.1123 C   0  0  0  0  0
   -5.1252    0.0990   -3.1612 C   0  0  0  0  0
   -4.4833   -0.2923   -4.5005 C   0  0  0  0  0
   -3.2936   -0.2262   -4.7742 O   0  0  0  0  0
   -5.3579   -0.7983   -5.3977 O   0  0  0  0  0
   -6.5818    0.3209   -3.3249 N   0  0  0  0  0
   -3.5985   -3.7613   -1.2076 O   0  0  0  0  0
    1.8334    1.1956   -1.3204 C   0  0  0  0  0
    3.1412    1.1624   -0.9444 F   0  0  0  0  0
    1.7988    0.6462   -2.5708 F   0  0  0  0  0
    1.5181    2.5107   -1.5006 F   0  0  0  0  0
    1.3868    2.1430    1.3180 O   0  0  0  0  0
    0.5288    3.2780    1.4285 C   0  0  0  0  0
    0.2779    3.6607    2.8728 C   0  0  0  0  0
   -0.6609    3.2969    3.5644 O   0  0  0  0  0
    1.2342    4.4605    3.3869 O   0  0  0  0  0
   -1.4589   -1.2750    2.1815 H   0  0  0  0  0
   -0.2588    0.7487    2.8481 H   0  0  0  0  0
    0.3931   -1.0872   -1.7159 H   0  0  0  0  0
   -0.9587   -2.9354   -1.2081 H   0  0  0  0  0
   -1.7959   -3.4537    1.4294 H   0  0  0  0  0
   -2.8137   -1.3542   -2.5470 H   0  0  0  0  0
   -3.0997   -0.1654   -1.2803 H   0  0  0  0  0
   -5.5047   -0.7813   -1.2177 H   0  0  0  0  0
   -5.2531   -1.9629   -2.4944 H   0  0  0  0  0
   -4.6819    1.0487   -2.8403 H   0  0  0  0  0
   -4.8010   -1.0339   -6.1693 H   0  0  0  0  0
   -6.9737   -0.5207   -3.7572 H   0  0  0  0  0
   -6.7203    1.0475   -4.0287 H   0  0  0  0  0
   -3.5051   -4.5542   -0.6397 H   0  0  0  0  0
   -0.4362    3.1502    0.9200 H   0  0  0  0  0
    1.0215    4.1213    0.9299 H   0  0  0  0  0
    0.9667    4.5895    4.3210 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 32  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 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3918221

>  <PubChem CID>
71042038

>  <Formula>
C14H17F3NO8P

>  <Molecular Weight>
415.258000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

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

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

>  <InChI Std. ID>
InChI=1S/C14H17F3NO8P/c15-14(16,17)8-5-7(1-2-10(8)26-6-11(19)20)13(23)27(24,25)4-3-9(18)12(21)22/h1-2,5,9,13,23H,3-4,6,18H2,(H,19,20)(H,21,22)(H,24,25)/t9-,13?/m0/s1

>  <InChI Key>
UBMMJJHZNWYYJF-LLTODGECSA-N

