
 CHEMBL2113139

 89 95  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2113139

>  <PubChem CID>
71452732

>  <Formula>
C38H40ClN5O4S

>  <Molecular Weight>
698.279000

>  <IUPAC Name>
(3R)-N-[(2R)-1-[4-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CC2=C1C=CC=C2N3CCN(CC3)C(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C5CC6=CC=CC=C6CN5)S(=O)(=O)C7=CC=CC=C7

>  <Isomeric SMILES>
C1CN(CC2=C1C=CC=C2N3CCN(CC3)C(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@H]5CC6=CC=CC=C6CN5)S(=O)(=O)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C38H40ClN5O4S/c39-31-15-13-27(14-16-31)23-35(41-37(45)34-24-29-7-4-5-8-30(29)25-40-34)38(46)43-21-19-42(20-22-43)36-12-6-9-28-17-18-44(26-33(28)36)49(47,48)32-10-2-1-3-11-32/h1-16,34-35,40H,17-26H2,(H,41,45)/t34-,35-/m1/s1

>  <InChI Key>
CHKKKMVWAASWKU-VSJLXWSYSA-N

