
 CHEMBL3913188

 44 44  0  0  0  0  0  0  0  0999 V2000
    2.0599   -0.2242    1.0379 C   0  0  0  0  0
    1.8510    0.8570    0.1310 O   0  0  0  0  0
    2.7600    1.8696    0.3066 C   0  0  0  0  0
    2.2748    3.1668    0.4918 C   0  0  0  0  0
    3.1822    4.2113    0.6661 C   0  0  0  0  0
    4.5565    3.9882    0.6016 C   0  0  0  0  0
    5.0492    2.6986    0.3687 C   0  0  0  0  0
    4.1392    1.6405    0.2189 C   0  0  0  0  0
    6.5342    2.4434    0.2864 C   0  0  0  0  0
    7.1592    1.7957   -1.2638 P   0  0  0  0  0
    6.7175    0.4094   -1.6169 O   0  0  0  0  0
    6.8702    3.0324   -2.5238 C   0  0  0  0  0
    7.4928    2.6847   -3.8746 C   0  0  0  0  0
    7.2352    3.7498   -4.9439 C   0  0  0  0  0
    8.0237    5.0324   -4.6352 C   0  0  0  0  0
    7.7153    5.8920   -3.8259 O   0  0  0  0  0
    9.1908    5.1266   -5.3126 O   0  0  0  0  0
    7.6345    3.2017   -6.2633 N   0  0  0  0  0
    8.7633    1.8256   -1.0693 O   0  0  0  0  0
    2.7472    5.4549    0.9161 F   0  0  0  0  0
    0.9207    3.3566    0.6027 O   0  0  0  0  0
    0.3993    4.1870   -0.4275 C   0  0  0  0  0
    0.2872    3.5027   -1.7781 C   0  0  0  0  0
    1.0644    3.6214   -2.7132 O   0  0  0  0  0
   -0.7961    2.7054   -1.8839 O   0  0  0  0  0
    2.2336    0.1322    2.0598 H   0  0  0  0  0
    2.8865   -0.8594    0.7053 H   0  0  0  0  0
    1.1516   -0.8341    1.0450 H   0  0  0  0  0
    5.2255    4.8333    0.7396 H   0  0  0  0  0
    4.5082    0.6365    0.0156 H   0  0  0  0  0
    6.8083    1.7515    1.0920 H   0  0  0  0  0
    7.0739    3.3752    0.4951 H   0  0  0  0  0
    7.2657    3.9824   -2.1518 H   0  0  0  0  0
    5.7884    3.1588   -2.6437 H   0  0  0  0  0
    7.0797    1.7210   -4.1996 H   0  0  0  0  0
    8.5712    2.5308   -3.7431 H   0  0  0  0  0
    6.1721    4.0077   -4.9991 H   0  0  0  0  0
    9.5832    5.9657   -4.9904 H   0  0  0  0  0
    8.6577    3.1604   -6.2814 H   0  0  0  0  0
    7.4017    3.8905   -6.9802 H   0  0  0  0  0
    9.2268    1.2294   -1.6926 H   0  0  0  0  0
    0.9564    5.1232   -0.5499 H   0  0  0  0  0
   -0.6102    4.4919   -0.1262 H   0  0  0  0  0
   -0.6995    2.2894   -2.7652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 19  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3913188

>  <PubChem CID>
71041871

>  <Formula>
C14H19FNO8P

>  <Molecular Weight>
379.277000

>  <IUPAC Name>
(2S)-2-amino-4-[[4-(carboxymethoxy)-3-fluoro-5-methoxyphenyl]methyl-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C(=CC(=C1)CP(=O)(CCC(C(=O)O)N)O)F)OCC(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC(=C1)CP(=O)(CC[C@@H](C(=O)O)N)O)F)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C14H19FNO8P/c1-23-11-5-8(4-9(15)13(11)24-6-12(17)18)7-25(21,22)3-2-10(16)14(19)20/h4-5,10H,2-3,6-7,16H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t10-/m0/s1

>  <InChI Key>
HLWOFNYCURCWQU-JTQLQIEISA-N

