
 CHEMBL2115407

 53 53  0  0  0  0  0  0  0  0999 V2000
    1.9947    0.4999    2.0691 C   0  0  0  0  0
    3.3247    0.4281    1.3693 C   0  0  0  0  0
    3.8849   -0.6481    1.1661 O   0  0  0  0  0
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    5.3294    4.0404    0.1061 C   0  0  0  0  0
    3.9331    4.0422    0.2768 C   0  0  0  0  0
    3.3021    2.8690    0.6862 C   0  0  0  0  0
    1.9558    3.0790    0.7743 O   0  0  0  0  0
    1.7144    4.3717    0.4071 C   0  0  0  0  0
    2.9045    5.0054    0.1147 C   0  0  0  0  0
    0.2905    4.7977    0.3888 C   0  0  0  0  0
   -0.2135    5.2000    1.7931 C   0  0  0  0  0
   -1.5952    5.7178    1.6927 N   0  0  0  0  0
   -2.1817    6.2253    2.9503 C   0  0  0  0  0
   -2.2476    5.1400    4.0373 C   0  0  0  0  0
   -1.4220    7.4532    3.4778 C   0  0  0  0  0
   -3.6205    6.6597    2.6069 C   0  0  0  0  0
    0.1852    5.9290   -0.4828 O   0  0  0  0  0
    0.3885   -1.3157   -1.5605 C   0  0  0  0  0
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   -3.1492   -1.8331   -1.3432 O   0  0  0  0  0
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    1.3400   -0.2961   -2.0050 C   0  0  0  0  0
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    2.5778   -0.8063   -2.0370 O   0  0  0  0  0
    1.9820    1.3208    2.7913 H   0  0  0  0  0
    1.8397   -0.4272    2.6302 H   0  0  0  0  0
    1.1890    0.6085    1.3398 H   0  0  0  0  0
    5.9538    0.7826    0.8969 H   0  0  0  0  0
    7.1178    2.8390    0.1923 H   0  0  0  0  0
    5.8500    4.9399   -0.2109 H   0  0  0  0  0
    3.0033    6.0323   -0.2100 H   0  0  0  0  0
   -0.3343    3.9992   -0.0280 H   0  0  0  0  0
    0.4436    5.9842    2.1849 H   0  0  0  0  0
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   -1.2513    4.8561    4.3928 H   0  0  0  0  0
   -1.3237    8.2235    2.7040 H   0  0  0  0  0
   -0.4173    7.1970    3.8297 H   0  0  0  0  0
   -1.9513    7.9055    4.3249 H   0  0  0  0  0
   -3.6300    7.4399    1.8363 H   0  0  0  0  0
   -4.1332    7.0622    3.4884 H   0  0  0  0  0
   -4.2177    5.8174    2.2373 H   0  0  0  0  0
   -0.6369    6.3753   -0.1957 H   0  0  0  0  0
    0.7933   -2.2448   -1.1782 H   0  0  0  0  0
   -1.3024   -0.1248   -2.0438 H   0  0  0  0  0
   -2.2577   -3.6315   -0.3939 H   0  0  0  0  0
    3.1546   -0.0626   -2.3064 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
 10 11  1  0  0  0
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 11 13  1  0  0  0
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 19 48  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2115407

>  <PubChem CID>
13500993

>  <Formula>
C20H25NO7

>  <Molecular Weight>
391.420000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;1-[2-[(1S)-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-;/m0./s1

>  <InChI Key>
MAWVOAOCAMENMP-FTUYNFQWSA-N

