
 CHEMBL157742

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.6843   -1.2511    0.1418 C   0  0  0  0  0
    2.0643   -0.3938    1.2119 O   0  0  0  0  0
    2.6859    0.7711    0.8548 C   0  0  0  0  0
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    4.0453    3.1814    0.3739 C   0  0  0  0  0
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    2.6066    1.3782   -0.3978 C   0  0  0  0  0
    4.7080    4.4746    0.1076 C   0  0  0  0  0
    5.9878    4.5859   -0.3217 C   0  0  0  0  0
    6.6092    5.9278   -0.6295 C   0  0  0  0  0
    7.7476    5.9660   -1.0937 O   0  0  0  0  0
    5.8517    7.0892   -0.4060 N   0  0  0  0  0
    4.5456    6.9635    0.0821 C   0  0  0  0  0
    4.0194    5.7027    0.3087 C   0  0  0  0  0
    2.7409    5.8252    0.7731 O   0  0  0  0  0
    2.4527    7.1480    0.8472 C   0  0  0  0  0
    1.2364    7.6665    1.2876 C   0  0  0  0  0
    1.1154    9.0567    1.2985 C   0  0  0  0  0
    2.1709    9.8683    0.8838 C   0  0  0  0  0
    3.3833    9.3133    0.4454 C   0  0  0  0  0
    3.5362    7.9123    0.4253 C   0  0  0  0  0
    6.4505    8.3794   -0.7553 C   0  0  0  0  0
    7.0101    9.1733    0.4121 C   0  0  0  0  0
    7.5968    8.5283    1.5152 C   0  0  0  0  0
    8.1712    9.2625    2.5528 C   0  0  0  0  0
    8.1922   10.6513    2.4922 C   0  0  0  0  0
    7.6327   11.3106    1.3974 C   0  0  0  0  0
    7.0349   10.5833    0.3617 C   0  0  0  0  0
    6.4681   11.1571   -0.7485 O   0  0  0  0  0
    6.1604   12.5445   -0.6719 C   0  0  0  0  0
    6.8516    3.3972   -0.4456 C   0  0  0  0  0
    7.9030    3.2154    0.1439 O   0  0  0  0  0
    6.3634    2.4739   -1.2935 O   0  0  0  0  0
    1.3375   -2.1936    0.5764 H   0  0  0  0  0
    2.5382   -1.4763   -0.5069 H   0  0  0  0  0
    0.8543   -0.8262   -0.4317 H   0  0  0  0  0
    3.4684    0.9256    2.8549 H   0  0  0  0  0
    4.6726    3.0407    2.4418 H   0  0  0  0  0
    3.2009    3.0462   -1.6152 H   0  0  0  0  0
    2.0147    0.9559   -1.2027 H   0  0  0  0  0
    0.4312    7.0153    1.6063 H   0  0  0  0  0
    0.1862    9.5095    1.6365 H   0  0  0  0  0
    2.0558   10.9501    0.9021 H   0  0  0  0  0
    4.1819    9.9749    0.1342 H   0  0  0  0  0
    5.6843    8.9436   -1.2977 H   0  0  0  0  0
    7.2695    8.2314   -1.4698 H   0  0  0  0  0
    7.6275    7.4430    1.5733 H   0  0  0  0  0
    8.6186    8.7467    3.3987 H   0  0  0  0  0
    8.6575   11.2224    3.2914 H   0  0  0  0  0
    7.6948   12.3934    1.3727 H   0  0  0  0  0
    7.0692   13.1471   -0.7644 H   0  0  0  0  0
    5.6135   12.7888    0.2455 H   0  0  0  0  0
    5.5082   12.7870   -1.5162 H   0  0  0  0  0
    7.0155    1.7440   -1.2378 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL157742

>  <PubChem CID>
10173807

>  <Formula>
C27H21NO6

>  <Molecular Weight>
455.466000

>  <IUPAC Name>
4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)N(C3=C2OC4=CC=CC=C43)CC5=CC=CC=C5OC)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)N(C3=C2OC4=CC=CC=C43)CC5=CC=CC=C5OC)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H21NO6/c1-32-18-13-11-16(12-14-18)22-23(27(30)31)26(29)28(15-17-7-3-5-9-20(17)33-2)24-19-8-4-6-10-21(19)34-25(22)24/h3-14H,15H2,1-2H3,(H,30,31)

>  <InChI Key>
BBQVZZLPYFHCQZ-UHFFFAOYSA-N

