
 MLS000587237

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    4.8697    2.3069   -0.5943 C   0  0  0  0  0
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    2.7968    3.4113   -1.0412 C   0  0  0  0  0
    2.2225    2.1873   -1.4169 C   0  0  0  0  0
    4.7184    4.7683   -0.2196 N   0  0  0  0  0
    4.2203    5.9589   -0.7624 C   0  0  0  0  0
    3.5150    6.0389   -1.7703 O   0  0  0  0  0
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    4.0118    8.3578   -0.4026 C   0  0  0  0  0
    4.2646    9.6982    0.0911 C   0  0  0  0  0
    3.5736   10.7737   -0.3207 C   0  0  0  0  0
    3.8684   12.0695    0.1910 C   0  0  0  0  0
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    3.8959   14.2944    0.6481 C   0  0  0  0  0
    4.8644   13.6578    1.3782 C   0  0  0  0  0
    4.8593   12.3306    1.1140 O   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000587237

>  <PubChem CID>
1922630

>  <Formula>
C20H18N2O4

>  <Molecular Weight>
350.374000

>  <IUPAC Name>
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)/C(=C/C=C/C3=CC=CO3)/C(=O)NC2=O

>  <InChI Std. ID>
InChI=1S/C20H18N2O4/c1-13(2)14-8-10-15(11-9-14)22-19(24)17(18(23)21-20(22)25)7-3-5-16-6-4-12-26-16/h3-13H,1-2H3,(H,21,23,25)/b5-3+,17-7+

>  <InChI Key>
CJOKZQXLSSIEPY-GOBGXLLKSA-N

