
 CHEMBL2114952

 53 53  0  0  0  0  0  0  0  0999 V2000
    2.1214    0.5038    2.3137 C   0  0  0  0  0
    3.4269    0.4160    1.5685 C   0  0  0  0  0
    4.0027   -0.6580    1.4063 O   0  0  0  0  0
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    6.0532    2.8518    0.3375 C   0  0  0  0  0
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    3.9216    3.9914    0.3050 C   0  0  0  0  0
    3.3300    2.8170    0.7650 C   0  0  0  0  0
    1.9805    2.9904    0.8576 O   0  0  0  0  0
    1.6997    4.2714    0.4793 C   0  0  0  0  0
    2.8669    4.9294    0.1506 C   0  0  0  0  0
    0.2676    4.6738    0.4433 C   0  0  0  0  0
   -0.5480    3.7870   -0.5263 C   0  0  0  0  0
   -1.9716    4.1850   -0.5138 N   0  0  0  0  0
   -2.8554    3.3742   -1.3809 C   0  0  0  0  0
   -2.4327    3.4357   -2.8592 C   0  0  0  0  0
   -2.9181    1.9126   -0.9128 C   0  0  0  0  0
   -4.2658    3.9806   -1.2530 C   0  0  0  0  0
   -0.2531    4.5598    1.7680 O   0  0  0  0  0
    0.3205   -1.1245   -1.6131 C   0  0  0  0  0
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    0.8310    0.6274   -3.1768 O   0  0  0  0  0
    2.4601   -0.3819   -2.0104 O   0  0  0  0  0
    2.1085    1.3757    2.9734 H   0  0  0  0  0
    2.0164   -0.3820    2.9482 H   0  0  0  0  0
    1.2873    0.5353    1.6093 H   0  0  0  0  0
    6.0321    0.8017    0.9864 H   0  0  0  0  0
    7.1281    2.8533    0.1663 H   0  0  0  0  0
    5.8055    4.9148   -0.2621 H   0  0  0  0  0
    2.9446    5.9528   -0.1882 H   0  0  0  0  0
    0.1836    5.7258    0.1466 H   0  0  0  0  0
   -0.4602    2.7454   -0.1994 H   0  0  0  0  0
   -0.1214    3.8737   -1.5311 H   0  0  0  0  0
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   -1.9581    1.4053   -1.0383 H   0  0  0  0  0
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   -4.6201    3.9542   -0.2157 H   0  0  0  0  0
   -4.9899    3.4262   -1.8616 H   0  0  0  0  0
   -4.2871    5.0243   -1.5882 H   0  0  0  0  0
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    0.7836   -1.7365   -0.8485 H   0  0  0  0  0
   -1.4253   -0.5354   -2.6681 H   0  0  0  0  0
   -2.1424   -3.2613    0.1564 H   0  0  0  0  0
    2.9651    0.2601   -2.5500 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 21 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2114952

>  <PubChem CID>
13500995

>  <Formula>
C20H25NO7

>  <Molecular Weight>
391.420000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;1-[2-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-1-benzofuran-7-yl]ethanone

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)C1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CC(=O)C1=CC=CC2=C1OC(=C2)[C@@H](CNC(C)(C)C)O.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C16H21NO3.C4H4O4/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4;5-3(6)1-2-4(7)8/h5-8,13,17,19H,9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-;/m1./s1

>  <InChI Key>
MAWVOAOCAMENMP-FEGZNKODSA-N

