
 MLS000528029

 48 50  0  0  0  0  0  0  0  0999 V2000
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    3.3126    0.1955    2.8346 C   0  0  0  0  0
    3.4649   -0.1444    1.4528 O   0  0  0  0  0
    4.3965    0.5816    0.7459 C   0  0  0  0  0
    4.7837    1.8887    1.0692 C   0  0  0  0  0
    5.6796    2.6034    0.2615 C   0  0  0  0  0
    6.2868    1.9565   -0.8297 C   0  0  0  0  0
    5.8884    0.6581   -1.1528 C   0  0  0  0  0
    4.8984   -0.0083   -0.4216 C   0  0  0  0  0
    4.3878   -1.2581   -0.8446 N   0  0  0  0  0
    4.4246   -1.7433   -2.1408 C   0  0  0  0  0
    4.9010   -1.1305   -3.0920 O   0  0  0  0  0
    3.8310   -3.0466   -2.3357 C   0  0  0  0  0
    3.6738   -3.7777   -3.4993 C   0  0  0  0  0
    3.0719   -5.0000   -3.1363 C   0  0  0  0  0
    2.8856   -4.9425   -1.7755 C   0  0  0  0  0
    3.3367   -3.7592   -1.2789 O   0  0  0  0  0
    7.2298    2.6753   -1.5317 O   0  0  0  0  0
    7.7065    2.0754   -2.7437 C   0  0  0  0  0
    8.7933    2.9508   -3.3358 C   0  0  0  0  0
    5.9652    3.9839    0.4353 N   0  0  0  0  0
    5.2933    4.8796    1.2612 C   0  0  0  0  0
    4.4491    4.5452    2.0820 O   0  0  0  0  0
    5.6486    6.2828    1.0432 C   0  0  0  0  0
    6.7922    6.8628    0.5301 C   0  0  0  0  0
    6.7162    8.2904    0.4977 C   0  0  0  0  0
    5.5125    8.7543    0.9759 C   0  0  0  0  0
    4.4921    7.4842    1.4782 S   0  0  0  0  0
    2.1592   -0.5409    4.5106 H   0  0  0  0  0
    2.4344   -1.7482    3.2272 H   0  0  0  0  0
    1.2624   -0.4569    2.9805 H   0  0  0  0  0
    4.2591    0.0293    3.3613 H   0  0  0  0  0
    2.9895    1.2345    2.9615 H   0  0  0  0  0
    4.3465    2.3724    1.9304 H   0  0  0  0  0
    6.3482    0.1448   -1.9881 H   0  0  0  0  0
    3.7729   -1.7399   -0.1887 H   0  0  0  0  0
    3.9785   -3.4497   -4.4856 H   0  0  0  0  0
    2.8097   -5.8233   -3.7872 H   0  0  0  0  0
    2.4713   -5.6263   -1.0493 H   0  0  0  0  0
    6.8808    1.9882   -3.4604 H   0  0  0  0  0
    8.1443    1.0905   -2.5473 H   0  0  0  0  0
    8.4501    3.9829   -3.4513 H   0  0  0  0  0
    9.1087    2.5656   -4.3098 H   0  0  0  0  0
    9.6667    2.9711   -2.6727 H   0  0  0  0  0
    6.5948    4.3581   -0.2649 H   0  0  0  0  0
    7.6648    6.3055    0.2111 H   0  0  0  0  0
    7.5057    8.9422    0.1464 H   0  0  0  0  0
    5.1823    9.7816    1.0651 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
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 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
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 19 20  1  0  0  0
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 25 26  1  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
MLS000528029

>  <PubChem CID>
1374340

>  <Formula>
C20H20N2O5S

>  <Molecular Weight>
400.449000

>  <IUPAC Name>
N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]furan-2-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=O)C3=CC=CS3

>  <Isomeric SMILES>
CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=O)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C20H20N2O5S/c1-3-25-16-12-14(22-20(24)18-8-6-10-28-18)17(26-4-2)11-13(16)21-19(23)15-7-5-9-27-15/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24)

>  <InChI Key>
AGWFGPCZMMBBOZ-UHFFFAOYSA-N

