
 SCHEMBL1672410

 55 59  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL1672410

>  <PubChem CID>
67116893

>  <Formula>
C22H26N4O3

>  <Molecular Weight>
394.475000

>  <IUPAC Name>
3,4-dihydro-2H-1,5-benzodioxepin-6-yl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C5C(=CC=C4)OCCCO5)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C5C(=CC=C4)OCCCO5)C

>  <InChI Std. ID>
InChI=1S/C22H26N4O3/c1-14-9-15(2)24-22(23-14)26-12-16-10-25(11-17(16)13-26)21(27)18-5-3-6-19-20(18)29-8-4-7-28-19/h3,5-6,9,16-17H,4,7-8,10-13H2,1-2H3

>  <InChI Key>
AEZSHLMXEAFMHO-UHFFFAOYSA-N

