
 CHEMBL565416

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL565416

>  <PubChem CID>
44597070

>  <Formula>
C29H36N4O5S2

>  <Molecular Weight>
584.750000

>  <IUPAC Name>
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(CCCC(C1=CC(=C(C=C1)OC)OC)N2CC3=C(C2=O)C=CC=C3N4CCNCC4)S(=O)(=O)C5=CC=CS5

>  <Isomeric SMILES>
CN(CCC[C@H](C1=CC(=C(C=C1)OC)OC)N2CC3=C(C2=O)C=CC=C3N4CCNCC4)S(=O)(=O)C5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C29H36N4O5S2/c1-31(40(35,36)28-10-6-18-39-28)15-5-9-24(21-11-12-26(37-2)27(19-21)38-3)33-20-23-22(29(33)34)7-4-8-25(23)32-16-13-30-14-17-32/h4,6-8,10-12,18-19,24,30H,5,9,13-17,20H2,1-3H3/t24-/m1/s1

>  <InChI Key>
CMIWIFCLMXWFBM-XMMPIXPASA-N

