
 MLS001098390

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    7.6179    1.8919    0.1725 O   0  0  0  0  0
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    2.5042    7.3335    2.0851 C   0  0  0  0  0
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    6.7188    8.4000   -0.8967 C   0  0  0  0  0
    7.8820    8.0577   -1.6476 C   0  0  0  0  0
    7.5945    6.8567   -2.2787 C   0  0  0  0  0
    6.3348    6.4478   -1.9729 O   0  0  0  0  0
    8.4860    6.1703   -3.1007 C   0  0  0  0  0
    9.7435    6.7571   -3.2832 C   0  0  0  0  0
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    5.3931   -1.6987   -0.4813 H   0  0  0  0  0
    4.3119    0.7751   -1.9284 H   0  0  0  0  0
    6.0000    0.3770   -1.6935 H   0  0  0  0  0
    5.7325    0.5332    0.7807 H   0  0  0  0  0
    4.0458    0.9454    0.6229 H   0  0  0  0  0
    8.0125    4.2235    0.2831 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001098390

>  <PubChem CID>
24687340

>  <Formula>
C22H27BrN4O4

>  <Molecular Weight>
491.386000

>  <IUPAC Name>
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)C2=C(C3=C(O2)C=CC(=C3)Br)C)N

>  <Isomeric SMILES>
CCCCN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)C2=C(C3=C(O2)C=CC(=C3)Br)C)N

>  <InChI Std. ID>
InChI=1S/C22H27BrN4O4/c1-5-6-9-26-19(24)17(20(28)25-22(26)30)27(11-12(2)3)21(29)18-13(4)15-10-14(23)7-8-16(15)31-18/h7-8,10,12H,5-6,9,11,24H2,1-4H3,(H,25,28,30)

>  <InChI Key>
AAAMTKOLGCYPPA-UHFFFAOYSA-N

