
 CHEMBL1163359

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1163359

>  <PubChem CID>
46907341

>  <Formula>
C30H38N4O5S2

>  <Molecular Weight>
598.777000

>  <IUPAC Name>
N-[(4S)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)C(CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)[C@@H](CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C30H38N4O5S2/c1-4-32-15-17-33(18-16-32)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-31-41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25,31H,4,6,10,14-18,21H2,1-3H3/t25-/m0/s1

>  <InChI Key>
MWCLCGKVMLYVJI-VWLOTQADSA-N

