
 SCHEMBL931797

 70 74  0  0  0  0  0  0  0  0999 V2000
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   15.5692    3.6123    6.4500 H   0  0  0  0  0
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   12.4891    5.9381    7.6266 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL931797

>  <PubChem CID>
59636740

>  <Formula>
C29H32N4O4S

>  <Molecular Weight>
532.659000

>  <IUPAC Name>
N-[[4-(methylsulfonylmethyl)phenyl]methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C(=CC=C3)N4CCN(CC4)CCC5=CC=CC=N5

>  <Isomeric SMILES>
CS(=O)(=O)CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C(=CC=C3)N4CCN(CC4)CCC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C29H32N4O4S/c1-38(35,36)21-23-10-8-22(9-11-23)20-31-29(34)27-19-24-5-4-7-26(28(24)37-27)33-17-15-32(16-18-33)14-12-25-6-2-3-13-30-25/h2-11,13,19H,12,14-18,20-21H2,1H3,(H,31,34)

>  <InChI Key>
KRXGOHJXVLYVSO-UHFFFAOYSA-N

