
 MLS001173005

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.1433   -1.3317    1.0703 C   0  0  0  0  0
    1.6404   -0.0058    0.9699 O   0  0  0  0  0
    2.5102    0.9579    0.5396 C   0  0  0  0  0
    1.9671    2.2443    0.4682 C   0  0  0  0  0
    2.7356    3.3472    0.0554 C   0  0  0  0  0
    4.0783    3.1316   -0.3139 C   0  0  0  0  0
    4.6154    1.8394   -0.2590 C   0  0  0  0  0
    3.8377    0.7597    0.1736 C   0  0  0  0  0
    4.7888    4.2206   -0.7562 O   0  0  0  0  0
    6.1955    4.1789   -0.5480 C   0  0  0  0  0
    2.1361    4.6960   -0.0289 C   0  0  0  0  0
    1.1834    5.1482    0.8015 C   0  0  0  0  0
    0.6182    6.5238    0.6721 C   0  0  0  0  0
    1.0737    7.3946   -0.1835 N   0  0  0  0  0
    0.4786    8.6682   -0.2267 C   0  0  0  0  0
    0.9640    9.6065   -1.1386 C   0  0  0  0  0
    0.3998   10.8832   -1.2130 C   0  0  0  0  0
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   -1.0758    8.1045    1.5297 N   0  0  0  0  0
   -0.5454    6.8440    1.6318 C   0  0  0  0  0
   -0.9622    6.0166    2.4313 O   0  0  0  0  0
    1.3326   -1.9697    1.4358 H   0  0  0  0  0
    2.9641   -1.3900    1.7928 H   0  0  0  0  0
    2.4502   -1.7119    0.0904 H   0  0  0  0  0
    0.9195    2.3698    0.7330 H   0  0  0  0  0
    5.6362    1.6379   -0.5674 H   0  0  0  0  0
    4.2977   -0.2226    0.1989 H   0  0  0  0  0
    6.5919    5.1784   -0.7516 H   0  0  0  0  0
    6.6772    3.4862   -1.2449 H   0  0  0  0  0
    6.4383    3.9272    0.4902 H   0  0  0  0  0
    2.5334    5.3410   -0.8107 H   0  0  0  0  0
    0.7865    4.5408    1.6072 H   0  0  0  0  0
    1.7879    9.3370   -1.7940 H   0  0  0  0  0
    0.7887   11.6046   -1.9285 H   0  0  0  0  0
   -1.0942   12.2263   -0.4338 H   0  0  0  0  0
   -1.9778   10.5864    1.1942 H   0  0  0  0  0
   -1.8397    8.3320    2.1490 H   0  0  0  0  0
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  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
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  6  7  1  0  0  0
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  7 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
MLS001173005

>  <PubChem CID>
8853414

>  <Formula>
C18H16N2O3

>  <Molecular Weight>
308.337000

>  <IUPAC Name>
3-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1H-quinoxalin-2-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1)OC)C=CC2=NC3=CC=CC=C3NC2=O

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)OC)/C=C/C2=NC3=CC=CC=C3NC2=O

>  <InChI Std. ID>
InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)12(11-13)7-9-16-18(21)20-15-6-4-3-5-14(15)19-16/h3-11H,1-2H3,(H,20,21)/b9-7+

>  <InChI Key>
FGGFVLUSYKVYFC-VQHVLOKHSA-N

