
 CHEMBL255527

 73 77  0  0  0  0  0  0  0  0999 V2000
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    7.0652   -2.5489    1.9814 H   0  0  0  0  0
    8.4981   -3.2301    1.1172 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL255527

>  <PubChem CID>
44453376

>  <Formula>
C32H32N2O6S

>  <Molecular Weight>
572.676000

>  <IUPAC Name>
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methylsulfonyl]-2-phenylacetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=C(C=C(C=C4)CS(=O)(=O)NC(=O)CC5=CC=CC=C5)C

>  <Isomeric SMILES>
CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=C(C=C(C=C4)CS(=O)(=O)NC(=O)CC5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C32H32N2O6S/c1-4-39-30-24-13-9-10-14-25(24)31(40-5-2)29-26(30)19-34(32(29)36)27-16-15-23(17-21(27)3)20-41(37,38)33-28(35)18-22-11-7-6-8-12-22/h6-17H,4-5,18-20H2,1-3H3,(H,33,35)

>  <InChI Key>
BHXKXWYQXVARLG-UHFFFAOYSA-N

