
 CHEMBL3919887

 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.1818   -0.8136    2.2085 C   0  0  0  0  0
   -0.1504   -1.7244    2.4435 C   0  0  0  0  0
   -0.0583   -2.9038    1.7032 C   0  0  0  0  0
   -1.0039   -3.1603    0.7112 C   0  0  0  0  0
   -2.0326   -2.2432    0.4655 C   0  0  0  0  0
   -2.1341   -1.0652    1.2150 C   0  0  0  0  0
   -3.2792   -0.1081    0.9973 C   0  0  0  0  0
   -2.9249    1.5137    0.3205 P   0  0  0  0  0
   -2.3065    1.5032   -1.0440 O   0  0  0  0  0
   -4.4231    2.4916    0.4306 C   0  0  0  0  0
   -4.9912    2.6370    1.8415 C   0  0  0  0  0
   -6.3217    3.3947    1.8916 C   0  0  0  0  0
   -6.8828    3.3929    3.3185 C   0  0  0  0  0
   -7.1600    4.3763    3.9889 O   0  0  0  0  0
   -7.1063    2.1558    3.8033 O   0  0  0  0  0
   -6.1448    4.7831    1.4162 N   0  0  0  0  0
   -1.9276    2.2160    1.3790 O   0  0  0  0  0
    0.9829   -3.7154    2.0558 O   0  0  0  0  0
    1.1640   -4.9025    1.2945 C   0  0  0  0  0
    2.3853   -5.6543    1.7892 C   0  0  0  0  0
    3.0579   -5.4325    2.7823 O   0  0  0  0  0
    2.7006   -6.6935    0.9831 O   0  0  0  0  0
   -1.2419    0.0811    2.8243 H   0  0  0  0  0
    0.5827   -1.5194    3.2205 H   0  0  0  0  0
   -0.9801   -4.0659    0.1145 H   0  0  0  0  0
   -2.7627   -2.4684   -0.3097 H   0  0  0  0  0
   -3.7851   -0.0012    1.9624 H   0  0  0  0  0
   -4.0183   -0.5718    0.3322 H   0  0  0  0  0
   -5.1734    2.0327   -0.2228 H   0  0  0  0  0
   -4.1982    3.4810    0.0176 H   0  0  0  0  0
   -4.2502    3.1249    2.4878 H   0  0  0  0  0
   -5.1378    1.6393    2.2669 H   0  0  0  0  0
   -7.0648    2.9095    1.2486 H   0  0  0  0  0
   -7.4758    2.3139    4.6981 H   0  0  0  0  0
   -5.4910    5.2597    2.0419 H   0  0  0  0  0
   -7.0268    5.2821    1.5570 H   0  0  0  0  0
   -0.9895    2.0166    1.1774 H   0  0  0  0  0
    1.3328   -4.6502    0.2416 H   0  0  0  0  0
    0.3003   -5.5660    1.4164 H   0  0  0  0  0
    3.4999   -7.0755    1.4050 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  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 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3919887

>  <PubChem CID>
71014602

>  <Formula>
C13H18NO7P

>  <Molecular Weight>
331.261000

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

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C13H18NO7P/c14-11(13(17)18)5-6-22(19,20)8-9-1-3-10(4-2-9)21-7-12(15)16/h1-4,11H,5-8,14H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1

>  <InChI Key>
XHNVTQBHEJKWLF-NSHDSACASA-N

