
 CHEMBL3890165

 45 45  0  0  0  0  0  0  0  0999 V2000
   -0.7010   -0.9412    1.7034 C   0  0  0  0  0
    0.0048    0.1789    2.1404 C   0  0  0  0  0
    0.7787    0.9061    1.2391 C   0  0  0  0  0
    0.8802    0.5152   -0.1025 C   0  0  0  0  0
    0.1917   -0.6278   -0.5250 C   0  0  0  0  0
   -0.6042   -1.3679    0.3716 C   0  0  0  0  0
   -1.3726   -2.5720   -0.1276 C   0  0  0  0  0
   -1.2767   -3.6492    0.8215 O   0  0  0  0  0
   -3.1393   -2.3290   -0.4429 P   0  0  0  0  0
   -3.9496   -2.1909    0.8115 O   0  0  0  0  0
   -3.3143   -1.0372   -1.6592 C   0  0  0  0  0
   -4.7424   -0.8694   -2.1739 C   0  0  0  0  0
   -4.8652    0.2134   -3.2494 C   0  0  0  0  0
   -4.1799   -0.2335   -4.5504 C   0  0  0  0  0
   -2.9781   -0.2224   -4.7715 O   0  0  0  0  0
   -5.0341   -0.7250   -5.4752 O   0  0  0  0  0
   -6.3025    0.4904   -3.4866 N   0  0  0  0  0
   -3.5638   -3.6744   -1.2361 O   0  0  0  0  0
    1.6872    1.2840   -0.8958 O   0  0  0  0  0
    1.4105    1.2812   -2.2848 C   0  0  0  0  0
    2.0920    2.2934   -2.8643 F   0  0  0  0  0
    1.8066    0.1235   -2.8537 F   0  0  0  0  0
    0.0943    1.4732   -2.5205 F   0  0  0  0  0
    1.4861    1.9750    1.7269 O   0  0  0  0  0
    0.8576    3.2117    1.4005 C   0  0  0  0  0
    0.0152    3.7219    2.5505 C   0  0  0  0  0
   -1.1670    3.4831    2.7429 O   0  0  0  0  0
    0.7054    4.4851    3.4223 O   0  0  0  0  0
   -1.3172   -1.4804    2.4203 H   0  0  0  0  0
   -0.0573    0.4868    3.1810 H   0  0  0  0  0
    0.2716   -0.9780   -1.5514 H   0  0  0  0  0
   -0.9086   -2.9391   -1.0497 H   0  0  0  0  0
   -1.9701   -3.4839    1.4912 H   0  0  0  0  0
   -2.6354   -1.2727   -2.4840 H   0  0  0  0  0
   -2.9725   -0.0925   -1.2222 H   0  0  0  0  0
   -5.3843   -0.6243   -1.3180 H   0  0  0  0  0
   -5.0987   -1.8318   -2.5626 H   0  0  0  0  0
   -4.3978    1.1494   -2.9248 H   0  0  0  0  0
   -4.4523   -1.0020   -6.2142 H   0  0  0  0  0
   -6.7077   -0.3428   -3.9227 H   0  0  0  0  0
   -6.3772    1.2087   -4.2081 H   0  0  0  0  0
   -3.5291   -4.4782   -0.6773 H   0  0  0  0  0
    0.2320    3.1711    0.4992 H   0  0  0  0  0
    1.6436    3.9463    1.1918 H   0  0  0  0  0
    0.0526    4.6995    4.1215 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 33  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 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3890165

>  <PubChem CID>
71042034

>  <Formula>
C14H17F3NO9P

>  <Molecular Weight>
431.257000

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

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C14H17F3NO9P/c15-14(16,17)27-10-5-7(1-2-9(10)26-6-11(19)20)13(23)28(24,25)4-3-8(18)12(21)22/h1-2,5,8,13,23H,3-4,6,18H2,(H,19,20)(H,21,22)(H,24,25)/t8-,13?/m0/s1

>  <InChI Key>
NTRJZUQSNSIKLO-OADYLZGLSA-N

