
 CHEMBL565580

 88 93  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL565580

>  <PubChem CID>
44597398

>  <Formula>
C36H40N4O6S2

>  <Molecular Weight>
688.858000

>  <IUPAC Name>
N-[(4S)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=CC=CC=C1)N2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)C(CCCNS(=O)(=O)C5=CC=CS5)C6=CC(=C(C=C6)OC)OC

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)N2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)[C@@H](CCCNS(=O)(=O)C5=CC=CS5)C6=CC(=C(C=C6)OC)OC

>  <InChI Std. ID>
InChI=1S/C36H40N4O6S2/c1-25(26-10-5-4-6-11-26)38-19-21-39(22-20-38)30-13-7-12-28-34(30)36(42)40(35(28)41)29(27-16-17-31(45-2)32(24-27)46-3)14-8-18-37-48(43,44)33-15-9-23-47-33/h4-7,9-13,15-17,23-25,29,37H,8,14,18-22H2,1-3H3/t25-,29+/m1/s1

>  <InChI Key>
JOTYMLKDQAFRFK-IRPSRAIASA-N

