
 CHEMBL332703

 85 90  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL332703

>  <PubChem CID>
9809222

>  <Formula>
C34H41N3O6S

>  <Molecular Weight>
619.777000

>  <IUPAC Name>
(2-amino-3-methylphenyl)-[4-[4-[2-[4-(4-methoxyphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]methanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=CC(=C1N)C(=O)N2CCC(CC2)N3CCC(CC3)C4(OCCO4)C5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC

>  <Isomeric SMILES>
CC1=CC=CC(=C1N)C(=O)N2CCC(CC2)N3CCC(CC3)C4(OCCO4)C5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC

>  <InChI Std. ID>
InChI=1S/C34H41N3O6S/c1-24-4-3-5-31(32(24)35)33(38)37-20-16-27(17-21-37)36-18-14-26(15-19-36)34(42-22-23-43-34)25-6-10-29(11-7-25)44(39,40)30-12-8-28(41-2)9-13-30/h3-13,26-27H,14-23,35H2,1-2H3

>  <InChI Key>
AEYQIDXHXHKLQR-UHFFFAOYSA-N

