
 CHEMBL3980977

 43 43  0  0  0  0  0  0  0  0999 V2000
   -0.9162   -0.6609    1.4838 C   0  0  0  0  0
   -0.2518    0.5151    1.8291 C   0  0  0  0  0
    0.6594    1.0881    0.9409 C   0  0  0  0  0
    0.9514    0.4741   -0.2812 C   0  0  0  0  0
    0.2767   -0.7145   -0.6159 C   0  0  0  0  0
   -0.6605   -1.2845    0.2583 C   0  0  0  0  0
   -1.4095   -2.5398   -0.1166 C   0  0  0  0  0
   -3.1627   -2.3386   -0.4347 P   0  0  0  0  0
   -4.0021   -1.9477    0.7417 O   0  0  0  0  0
   -3.3290   -1.2794   -1.8675 C   0  0  0  0  0
   -4.7662   -1.1436   -2.3661 C   0  0  0  0  0
   -4.8945   -0.2047   -3.5690 C   0  0  0  0  0
   -4.2387   -0.8207   -4.8140 C   0  0  0  0  0
   -3.0448   -0.8308   -5.0677 O   0  0  0  0  0
   -5.1132   -1.4451   -5.6342 O   0  0  0  0  0
   -6.3329    0.0575   -3.8153 N   0  0  0  0  0
   -3.6248   -3.7870   -0.9813 O   0  0  0  0  0
    1.9603    1.0772   -1.2221 C   0  0  0  0  0
    3.2302    1.0642   -0.7322 F   0  0  0  0  0
    2.0264    0.4272   -2.4216 F   0  0  0  0  0
    1.6830    2.3756   -1.5351 F   0  0  0  0  0
    1.3270    2.2288    1.2961 O   0  0  0  0  0
    0.4840    3.3788    1.2331 C   0  0  0  0  0
    0.1130    3.8868    2.6106 C   0  0  0  0  0
   -0.9011    3.6123    3.2342 O   0  0  0  0  0
    1.0468    4.6967    3.1507 O   0  0  0  0  0
   -1.6384   -1.0853    2.1811 H   0  0  0  0  0
   -0.4509    0.9730    2.7954 H   0  0  0  0  0
    0.4884   -1.1973   -1.5706 H   0  0  0  0  0
   -1.2779   -3.2771    0.6846 H   0  0  0  0  0
   -0.9519   -2.9843   -1.0087 H   0  0  0  0  0
   -2.6869   -1.6851   -2.6553 H   0  0  0  0  0
   -2.9384   -0.2883   -1.6115 H   0  0  0  0  0
   -5.3802   -0.7716   -1.5358 H   0  0  0  0  0
   -5.1535   -2.1394   -2.6163 H   0  0  0  0  0
   -4.4113    0.7583   -3.3719 H   0  0  0  0  0
   -4.5496   -1.8073   -6.3513 H   0  0  0  0  0
   -6.7432   -0.8040   -4.1873 H   0  0  0  0  0
   -6.4116    0.7218   -4.5867 H   0  0  0  0  0
   -4.5884   -3.9309   -0.8837 H   0  0  0  0  0
   -0.4342    3.2192    0.6511 H   0  0  0  0  0
    1.0350    4.1708    0.7123 H   0  0  0  0  0
    0.6953    4.9100    4.0402 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3980977

>  <PubChem CID>
71041872

>  <Formula>
C14H17F3NO7P

>  <Molecular Weight>
399.259000

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

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C14H17F3NO7P/c15-14(16,17)9-5-8(1-2-11(9)25-6-12(19)20)7-26(23,24)4-3-10(18)13(21)22/h1-2,5,10H,3-4,6-7,18H2,(H,19,20)(H,21,22)(H,23,24)/t10-/m0/s1

>  <InChI Key>
DLGOTKZKHHEVES-JTQLQIEISA-N

