
 CHEMBL3982807

 49 49  0  0  0  0  0  0  0  0999 V2000
    1.7757   -0.6044    1.0654 C   0  0  0  0  0
    2.9043   -0.3984    0.2204 O   0  0  0  0  0
    3.4081    0.8762    0.2597 C   0  0  0  0  0
    2.5951    2.0156    0.2013 C   0  0  0  0  0
    3.1581    3.3052    0.2083 C   0  0  0  0  0
    4.5554    3.4310    0.2327 C   0  0  0  0  0
    5.3653    2.2957    0.2601 C   0  0  0  0  0
    4.7982    1.0190    0.3054 C   0  0  0  0  0
    5.5871   -0.1034    0.3370 O   0  0  0  0  0
    6.1809   -0.2838    1.6193 C   0  0  0  0  0
    5.4200   -1.2951    2.4537 C   0  0  0  0  0
    4.4665   -1.0707    3.1834 O   0  0  0  0  0
    5.8972   -2.5525    2.3313 O   0  0  0  0  0
    6.7241    2.4691    0.3183 O   0  0  0  0  0
    7.2766    2.4212   -0.9978 C   0  0  0  0  0
    2.2640    4.5228    0.1529 C   0  0  0  0  0
    2.5902    5.4139    1.2355 O   0  0  0  0  0
    2.3274    5.5190   -1.3581 P   0  0  0  0  0
    3.6711    6.1282   -1.6281 O   0  0  0  0  0
    1.6019    4.5652   -2.6799 C   0  0  0  0  0
    1.4292    5.3573   -3.9755 C   0  0  0  0  0
    0.6247    4.6018   -5.0369 C   0  0  0  0  0
   -0.8655    4.5558   -4.6549 C   0  0  0  0  0
   -1.3677    3.8438   -3.8008 O   0  0  0  0  0
   -1.6293    5.4429   -5.3325 O   0  0  0  0  0
    0.8065    5.2786   -6.3444 N   0  0  0  0  0
    1.2315    6.6778   -1.0771 O   0  0  0  0  0
    0.8624   -0.2394    0.5853 H   0  0  0  0  0
    1.9107   -0.1397    2.0483 H   0  0  0  0  0
    1.6645   -1.6827    1.2153 H   0  0  0  0  0
    1.5157    1.9040    0.1390 H   0  0  0  0  0
    5.0317    4.4089    0.2199 H   0  0  0  0  0
    6.2816    0.6371    2.2082 H   0  0  0  0  0
    7.2008   -0.6553    1.4659 H   0  0  0  0  0
    5.2935   -3.0872    2.8872 H   0  0  0  0  0
    6.9333    3.2738   -1.5939 H   0  0  0  0  0
    7.0379    1.4800   -1.5048 H   0  0  0  0  0
    8.3647    2.4882   -0.9048 H   0  0  0  0  0
    1.2222    4.2234    0.3115 H   0  0  0  0  0
    3.4622    5.7981    1.0238 H   0  0  0  0  0
    0.6377    4.1953   -2.3202 H   0  0  0  0  0
    2.2277    3.6865   -2.8714 H   0  0  0  0  0
    2.4303    5.5976   -4.3563 H   0  0  0  0  0
    0.9462    6.3169   -3.7515 H   0  0  0  0  0
    0.9782    3.5710   -5.1469 H   0  0  0  0  0
   -2.5256    5.3223   -4.9539 H   0  0  0  0  0
    0.3598    6.1977   -6.2788 H   0  0  0  0  0
    0.2469    4.7840   -7.0409 H   0  0  0  0  0
    1.4715    7.2537   -0.3217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 27  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3982807

>  <PubChem CID>
71041980

>  <Formula>
C15H22NO10P

>  <Molecular Weight>
407.312000

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

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC(=CC(=C1OCC(=O)O)OC)C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OCC(=O)O)OC)C(O)P(=O)(CC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C15H22NO10P/c1-24-10-5-8(6-11(25-2)13(10)26-7-12(17)18)15(21)27(22,23)4-3-9(16)14(19)20/h5-6,9,15,21H,3-4,7,16H2,1-2H3,(H,17,18)(H,19,20)(H,22,23)/t9-,15?/m0/s1

>  <InChI Key>
JDWNQHDRUKKAKP-HJULIUOESA-N

