
 CHEMBL491419

 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL491419

>  <PubChem CID>
44579271

>  <Formula>
C28H33N3O4

>  <Molecular Weight>
475.589000

>  <IUPAC Name>
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-[(2-phenoxypyridin-3-yl)methoxy]ethyl]-1,4-diazepane

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN(C1)CC2COC3=CC=CC=C3O2)CCOCC4=C(N=CC=C4)OC5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN(C1)CC2COC3=CC=CC=C3O2)CCOCC4=C(N=CC=C4)OC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H33N3O4/c1-2-9-24(10-3-1)35-28-23(8-6-13-29-28)21-32-19-18-30-14-7-15-31(17-16-30)20-25-22-33-26-11-4-5-12-27(26)34-25/h1-6,8-13,25H,7,14-22H2

>  <InChI Key>
AFRRMVBYOMNLHN-UHFFFAOYSA-N

