
 CHEMBL3910941

 44 44  0  0  0  0  0  0  0  0999 V2000
   -1.0923   -0.1296    0.6335 C   0  0  0  0  0
   -0.2938    1.0085    0.7184 C   0  0  0  0  0
    1.0848    0.9013    0.5420 C   0  0  0  0  0
    1.6910   -0.3422    0.3091 C   0  0  0  0  0
    0.8820   -1.4821    0.2468 C   0  0  0  0  0
   -0.5112   -1.3827    0.4085 C   0  0  0  0  0
   -1.3870   -2.6077    0.3009 C   0  0  0  0  0
   -2.2319   -2.8318   -1.2633 P   0  0  0  0  0
   -3.2709   -1.8085   -1.6007 O   0  0  0  0  0
   -0.9814   -3.0893   -2.5171 C   0  0  0  0  0
   -1.5463   -3.4890   -3.8780 C   0  0  0  0  0
   -0.4602   -3.6818   -4.9403 C   0  0  0  0  0
    0.3875   -4.9265   -4.6353 C   0  0  0  0  0
    1.2898   -5.0017   -3.8166 O   0  0  0  0  0
    0.0088   -6.0239   -5.3291 O   0  0  0  0  0
   -1.1118   -3.8100   -6.2664 N   0  0  0  0  0
   -2.9227   -4.2858   -1.1191 O   0  0  0  0  0
    3.0529   -0.3291    0.1802 O   0  0  0  0  0
    3.6644   -1.4599   -0.4122 C   0  0  0  0  0
    4.9656   -1.1766   -0.6432 F   0  0  0  0  0
    3.6048   -2.5293    0.4078 F   0  0  0  0  0
    3.0866   -1.7630   -1.5944 F   0  0  0  0  0
    1.8279    2.0476    0.6693 O   0  0  0  0  0
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    0.4115    3.5430   -1.8628 O   0  0  0  0  0
    1.6544    4.8591   -0.5615 O   0  0  0  0  0
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   -0.7823   -3.5011    0.4989 H   0  0  0  0  0
   -0.2975   -3.8586   -2.1462 H   0  0  0  0  0
   -0.4014   -2.1657   -2.6220 H   0  0  0  0  0
   -2.2473   -2.7074   -4.1978 H   0  0  0  0  0
   -2.1360   -4.4075   -3.7655 H   0  0  0  0  0
    0.2100   -2.8164   -4.9828 H   0  0  0  0  0
    0.6109   -6.7276   -5.0073 H   0  0  0  0  0
   -1.5771   -4.7220   -6.2933 H   0  0  0  0  0
   -0.3824   -3.8839   -6.9772 H   0  0  0  0  0
   -3.6727   -4.4025   -1.7380 H   0  0  0  0  0
    2.3061    1.7722   -1.3825 H   0  0  0  0  0
    3.2635    2.9394   -0.4909 H   0  0  0  0  0
    0.9767    5.4615   -0.9340 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 18  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 10 34  1  0  0  0
 11 12  1  0  0  0
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 15 38  1  0  0  0
 16 39  1  0  0  0
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 17 41  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
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 23 24  1  0  0  0
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 25 26  2  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3910941

>  <PubChem CID>
71041875

>  <Formula>
C14H17F3NO8P

>  <Molecular Weight>
415.258000

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

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=C(C=C1CP(=O)(CCC(C(=O)O)N)O)OC(F)(F)F)OCC(=O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1CP(=O)(CC[C@@H](C(=O)O)N)O)OC(F)(F)F)OCC(=O)O

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

>  <InChI Key>
CARSOSGGIHYXAY-VIFPVBQESA-N

