
 MLS003120629

 49 52  0  0  0  0  0  0  0  0999 V2000
    7.4505    3.3851    5.4519 C   0  0  0  0  0
    6.5975    2.7166    4.5319 O   0  0  0  0  0
    6.3178    3.3980    3.3736 C   0  0  0  0  0
    5.0936    3.1030    2.7435 C   0  0  0  0  0
    4.7475    3.7672    1.5605 C   0  0  0  0  0
    5.6256    4.6940    0.9765 C   0  0  0  0  0
    6.8507    4.9571    1.5981 C   0  0  0  0  0
    7.1973    4.3106    2.7847 C   0  0  0  0  0
    5.2353    5.4526   -0.2607 C   0  0  0  0  0
    4.6172    6.7067    0.0957 N   0  0  0  0  0
    4.4689    7.7203   -0.8190 C   0  0  0  0  0
    4.9186    7.6622   -1.9597 O   0  0  0  0  0
    3.6777    8.8972   -0.3930 C   0  0  0  0  0
    3.1853    9.7823   -1.3666 C   0  0  0  0  0
    2.3791   10.8658   -1.0195 C   0  0  0  0  0
    2.0503   11.1122    0.3190 C   0  0  0  0  0
    2.5657   10.2710    1.3285 C   0  0  0  0  0
    3.3556    9.1893    0.9362 C   0  0  0  0  0
    3.7440    8.4814    2.0375 O   0  0  0  0  0
    3.2276    9.1047    3.1241 C   0  0  0  0  0
    2.4776   10.2064    2.7595 C   0  0  0  0  0
    1.7927   11.0598    3.7211 C   0  0  0  0  0
    1.2701   10.5531    4.9109 C   0  0  0  0  0
    0.6183   11.2910    5.8443 N   0  0  0  0  0
    0.4695   12.6049    5.5809 C   0  0  0  0  0
    0.9476   13.2127    4.4330 C   0  0  0  0  0
    1.6235   12.4284    3.4973 C   0  0  0  0  0
    4.2815    2.1974    3.3812 O   0  0  0  0  0
    3.2782    1.5725    2.5934 C   0  0  0  0  0
    7.4104    2.8417    6.4014 H   0  0  0  0  0
    7.1137    4.4112    5.6397 H   0  0  0  0  0
    8.4902    3.3695    5.1073 H   0  0  0  0  0
    3.7871    3.5931    1.0846 H   0  0  0  0  0
    7.5403    5.6782    1.1614 H   0  0  0  0  0
    8.1650    4.5294    3.2226 H   0  0  0  0  0
    4.5185    4.8810   -0.8620 H   0  0  0  0  0
    6.1090    5.6359   -0.8976 H   0  0  0  0  0
    4.1743    6.7871    1.0047 H   0  0  0  0  0
    3.4181    9.6075   -2.4181 H   0  0  0  0  0
    1.9936   11.5202   -1.7988 H   0  0  0  0  0
    1.4006   11.9479    0.5622 H   0  0  0  0  0
    3.4833    8.6514    4.0729 H   0  0  0  0  0
    1.3473    9.4996    5.1664 H   0  0  0  0  0
   -0.0582   13.1747    6.3400 H   0  0  0  0  0
    0.8038   14.2753    4.2709 H   0  0  0  0  0
    2.0245   12.9080    2.6095 H   0  0  0  0  0
    2.8659    0.7419    3.1748 H   0  0  0  0  0
    3.6925    1.1574    1.6680 H   0  0  0  0  0
    2.4593    2.2677    2.3820 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 28  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
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 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
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 29 49  1  0  0  0
M  END

>  <Chemical Name>
MLS003120629

>  <PubChem CID>
49778835

>  <Formula>
C23H20N2O4

>  <Molecular Weight>
388.423000

>  <IUPAC Name>
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1-benzofuran-7-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C23H20N2O4/c1-27-20-9-8-15(11-21(20)28-2)12-25-23(26)18-7-3-6-17-19(14-29-22(17)18)16-5-4-10-24-13-16/h3-11,13-14H,12H2,1-2H3,(H,25,26)

>  <InChI Key>
JFJPHFGNNOUNGZ-UHFFFAOYSA-N

