
 MLS001138759

 68 71  0  0  0  0  0  0  0  0999 V2000
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    6.3699    8.5330    2.0108 C   0  0  0  0  0
    4.7522    8.2063    0.1367 C   0  0  0  0  0
    9.6830    8.1438    0.0037 C   0  0  0  0  0
    9.7746    9.4678    0.3194 C   0  0  0  0  0
   11.0102   10.1270    0.2725 N   0  0  0  0  0
   12.2044    9.4504    0.0547 C   0  0  0  0  0
   13.3189    9.9693    0.0658 O   0  0  0  0  0
   12.1047    8.1233   -0.2007 N   0  0  0  0  0
   10.9394    7.5228   -0.5358 C   0  0  0  0  0
   10.9315    6.5076   -1.2286 O   0  0  0  0  0
   11.1373   11.5698    0.5238 C   0  0  0  0  0
   11.1772   12.3955   -0.7472 C   0  0  0  0  0
   10.0101   12.9216   -1.3196 C   0  0  0  0  0
   10.0698   13.6715   -2.4975 C   0  0  0  0  0
   11.2948   13.9089   -3.1161 C   0  0  0  0  0
   12.4625   13.3986   -2.5575 C   0  0  0  0  0
   12.4037   12.6476   -1.3827 C   0  0  0  0  0
    8.6544   10.1624    0.7611 N   0  0  0  0  0
   14.1425    3.2942    8.9183 H   0  0  0  0  0
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   12.1904    0.9999    6.7327 H   0  0  0  0  0
   11.1022    5.8739    6.3192 H   0  0  0  0  0
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    6.8967    7.3289   -1.2350 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001138759

>  <PubChem CID>
24980222

>  <Formula>
C28H30N4O6

>  <Molecular Weight>
518.570000

>  <IUPAC Name>
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C(=CO2)CC(=O)OCC(=O)N(CC(C)C)C3=C(N(C(=O)NC3=O)CC4=CC=CC=C4)N

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C(=CO2)CC(=O)OCC(=O)N(CC(C)C)C3=C(N(C(=O)NC3=O)CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C28H30N4O6/c1-17(2)13-31(25-26(29)32(28(36)30-27(25)35)14-19-7-5-4-6-8-19)23(33)16-38-24(34)12-20-15-37-22-11-18(3)9-10-21(20)22/h4-11,15,17H,12-14,16,29H2,1-3H3,(H,30,35,36)

>  <InChI Key>
IJDXDKGEZKHTMU-UHFFFAOYSA-N

