
 CHEMBL181415

 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL181415

>  <PubChem CID>
44390243

>  <Formula>
C28H39N5O5S

>  <Molecular Weight>
557.710000

>  <IUPAC Name>
N-[[1-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCC1CNC(=O)C2=C3C(=CC=C2)OCCO3)CCCS(=O)(=O)N4CCN(CC4)CC5=CN=CC=C5

>  <Isomeric SMILES>
C1CN(CCC1CNC(=O)C2=C3C(=CC=C2)OCCO3)CCCS(=O)(=O)N4CCN(CC4)CC5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H39N5O5S/c34-28(25-5-1-6-26-27(25)38-18-17-37-26)30-21-23-7-11-31(12-8-23)10-3-19-39(35,36)33-15-13-32(14-16-33)22-24-4-2-9-29-20-24/h1-2,4-6,9,20,23H,3,7-8,10-19,21-22H2,(H,30,34)

>  <InChI Key>
AIQCZHCKKOQEPO-UHFFFAOYSA-N

