
 CHEMBL3586028

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3586028

>  <PubChem CID>
122180022

>  <Formula>
C27H28N4O6

>  <Molecular Weight>
504.543000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1COCCN1C2=CN=C(C(=C2)C(=O)NCC3COC4=CC=CC=C4O3)NCC5=CC6=C(C=C5)OCO6

>  <Isomeric SMILES>
C1COCCN1C2=CN=C(C(=C2)C(=O)NC[C@H]3COC4=CC=CC=C4O3)NCC5=CC6=C(C=C5)OCO6

>  <InChI Std. ID>
InChI=1S/C27H28N4O6/c32-27(30-15-20-16-34-22-3-1-2-4-24(22)37-20)21-12-19(31-7-9-33-10-8-31)14-29-26(21)28-13-18-5-6-23-25(11-18)36-17-35-23/h1-6,11-12,14,20H,7-10,13,15-17H2,(H,28,29)(H,30,32)/t20-/m0/s1

>  <InChI Key>
NYFFIGAXHHVRRJ-FQEVSTJZSA-N

