
 CHEMBL3912541

 47 47  0  0  0  0  0  0  0  0999 V2000
    1.0412   -0.0319    0.2667 C   0  0  0  0  0
    2.5396    0.0325    0.1777 C   0  0  0  0  0
    3.1785    1.2742    0.3084 C   0  0  0  0  0
    4.5748    1.3851    0.2344 C   0  0  0  0  0
    5.3314    0.2282   -0.0024 C   0  0  0  0  0
    4.7190   -1.0277   -0.1260 C   0  0  0  0  0
    3.3258   -1.1175    0.0215 C   0  0  0  0  0
    2.7009   -2.3370   -0.0454 O   0  0  0  0  0
    2.8305   -3.0462    1.1863 C   0  0  0  0  0
    1.4739   -3.2819    1.8123 C   0  0  0  0  0
    0.9051   -2.5549    2.6121 O   0  0  0  0  0
    0.8819   -4.4200    1.3918 O   0  0  0  0  0
    5.5713   -2.2406   -0.3708 C   0  0  0  0  0
    5.2279    2.7439    0.3346 C   0  0  0  0  0
    6.2947    2.7072    1.2995 O   0  0  0  0  0
    5.9456    3.3952   -1.1948 P   0  0  0  0  0
    7.1834    2.6662   -1.6283 O   0  0  0  0  0
    4.6369    3.5398   -2.3969 C   0  0  0  0  0
    5.0805    4.1807   -3.7097 C   0  0  0  0  0
    3.9195    4.3985   -4.6839 C   0  0  0  0  0
    3.0255    5.5563   -4.2090 C   0  0  0  0  0
    2.2148    5.5137   -3.2989 O   0  0  0  0  0
    3.2384    6.7159   -4.8718 O   0  0  0  0  0
    4.4722    4.6840   -6.0302 N   0  0  0  0  0
    6.3038    4.9284   -0.8186 O   0  0  0  0  0
    0.7291   -0.1083    1.3119 H   0  0  0  0  0
    0.6402   -0.8839   -0.2914 H   0  0  0  0  0
    0.5912    0.8671   -0.1690 H   0  0  0  0  0
    2.5712    2.1645    0.4688 H   0  0  0  0  0
    6.4139    0.2989   -0.1016 H   0  0  0  0  0
    3.4646   -2.5468    1.9322 H   0  0  0  0  0
    3.2954   -4.0168    0.9786 H   0  0  0  0  0
    0.0140   -4.4163    1.8476 H   0  0  0  0  0
    5.8010   -2.7364    0.5772 H   0  0  0  0  0
    6.5144   -1.9673   -0.8563 H   0  0  0  0  0
    5.0660   -2.9487   -1.0355 H   0  0  0  0  0
    4.5022    3.4745    0.7080 H   0  0  0  0  0
    7.0546    2.2916    0.8471 H   0  0  0  0  0
    3.8313    4.1180   -1.9352 H   0  0  0  0  0
    4.2347    2.5417   -2.6027 H   0  0  0  0  0
    5.8374    3.5272   -4.1623 H   0  0  0  0  0
    5.5816    5.1332   -3.4958 H   0  0  0  0  0
    3.2958    3.5020   -4.7674 H   0  0  0  0  0
    2.6353    7.3530   -4.4347 H   0  0  0  0  0
    4.9416    5.5927   -5.9828 H   0  0  0  0  0
    3.6918    4.8432   -6.6689 H   0  0  0  0  0
    7.0096    5.0017   -0.1434 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 16 25  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3912541

>  <PubChem CID>
71041746

>  <Formula>
C15H22NO8P

>  <Molecular Weight>
375.314000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dimethylphenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=CC(=C1OCC(=O)O)C)C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1OCC(=O)O)C)C(O)P(=O)(CC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C15H22NO8P/c1-8-5-10(6-9(2)13(8)24-7-12(17)18)15(21)25(22,23)4-3-11(16)14(19)20/h5-6,11,15,21H,3-4,7,16H2,1-2H3,(H,17,18)(H,19,20)(H,22,23)/t11-,15?/m0/s1

>  <InChI Key>
HECCCCVGDLWFAY-VPHXOMNUSA-N

