
 MLS001196044

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.9824    1.8372    2.4536 C   0  0  0  0  0
    2.6730    0.6386    1.8258 C   0  0  0  0  0
    2.9158    0.9043    0.4389 O   0  0  0  0  0
    4.2236    1.2557    0.2146 C   0  0  0  0  0
    4.4717    2.5937   -0.0905 C   0  0  0  0  0
    5.7736    3.0171   -0.3395 C   0  0  0  0  0
    6.8236    2.0970   -0.3056 C   0  0  0  0  0
    6.5833    0.7402   -0.0282 C   0  0  0  0  0
    5.2654    0.3142    0.2366 C   0  0  0  0  0
    4.8985   -0.9963    0.4344 O   0  0  0  0  0
    5.6120   -1.6725    1.4676 C   0  0  0  0  0
    7.7000   -0.2088   -0.0760 C   0  0  0  0  0
    8.7589   -0.1358    0.7485 C   0  0  0  0  0
    9.7299   -1.2323    0.8729 C   0  0  0  0  0
    9.4088   -2.3943    0.2627 N   0  0  0  0  0
   10.1918   -3.4803    0.4298 C   0  0  0  0  0
   11.3533   -3.4257    1.2261 C   0  0  0  0  0
   12.1493   -4.5719    1.4040 C   0  0  0  0  0
   11.8016   -5.7780    0.7980 C   0  0  0  0  0
   10.6599   -5.8493    0.0085 C   0  0  0  0  0
    9.8723   -4.7081   -0.1666 C   0  0  0  0  0
    8.7395   -4.7952   -0.9430 O   0  0  0  0  0
   11.6799   -2.2076    1.8380 C   0  0  0  0  0
   10.8575   -1.0978    1.6656 C   0  0  0  0  0
    1.7572    1.6485    3.5067 H   0  0  0  0  0
    1.0501    2.0643    1.9265 H   0  0  0  0  0
    2.6128    2.7295    2.3864 H   0  0  0  0  0
    2.0119   -0.2333    1.8797 H   0  0  0  0  0
    3.5819    0.3935    2.3890 H   0  0  0  0  0
    3.6474    3.2997   -0.1333 H   0  0  0  0  0
    5.9692    4.0593   -0.5775 H   0  0  0  0  0
    7.8322    2.4375   -0.5300 H   0  0  0  0  0
    6.0282   -0.9928    2.2193 H   0  0  0  0  0
    6.3933   -2.3033    1.0345 H   0  0  0  0  0
    4.9067   -2.3366    1.9771 H   0  0  0  0  0
    7.5541   -1.0641   -0.7344 H   0  0  0  0  0
    8.8786    0.7001    1.4297 H   0  0  0  0  0
   13.0434   -4.5307    2.0222 H   0  0  0  0  0
   12.4197   -6.6600    0.9446 H   0  0  0  0  0
   10.3927   -6.7919   -0.4588 H   0  0  0  0  0
    8.6539   -5.6934   -1.2952 H   0  0  0  0  0
   12.5643   -2.1210    2.4640 H   0  0  0  0  0
   11.0926   -0.1613    2.1590 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  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
 11 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
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 14 24  1  0  0  0
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 16 21  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 40  1  0  0  0
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 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
MLS001196044

>  <PubChem CID>
5735740

>  <Formula>
C20H19NO3

>  <Molecular Weight>
321.376000

>  <IUPAC Name>
2-[(E)-2-(3-ethoxy-2-methoxyphenyl)ethenyl]quinolin-8-ol

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=CC(=C1OC)C=CC2=NC3=C(C=CC=C3O)C=C2

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1OC)/C=C/C2=NC3=C(C=CC=C3O)C=C2

>  <InChI Std. ID>
InChI=1S/C20H19NO3/c1-3-24-18-9-5-7-15(20(18)23-2)11-13-16-12-10-14-6-4-8-17(22)19(14)21-16/h4-13,22H,3H2,1-2H3/b13-11+

>  <InChI Key>
BEWHEVYVOMMARC-ACCUITESSA-N

