
 CHEMBL496341

 72 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL496341

>  <PubChem CID>
24970502

>  <Formula>
C26H37N3O5S

>  <Molecular Weight>
503.658000

>  <IUPAC Name>
N-(6-aminohexyl)-2-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC(=C(C=C3C2CC(=O)NCCCCCCN)OC)OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC(=C(C=C3C2CC(=O)NCCCCCCN)OC)OC

>  <InChI Std. ID>
InChI=1S/C26H37N3O5S/c1-19-8-10-21(11-9-19)35(31,32)29-15-12-20-16-24(33-2)25(34-3)17-22(20)23(29)18-26(30)28-14-7-5-4-6-13-27/h8-11,16-17,23H,4-7,12-15,18,27H2,1-3H3,(H,28,30)

>  <InChI Key>
CLHRVZPDIUCNJO-UHFFFAOYSA-N

