
 SCHEMBL3785805

 67 71  0  0  0  0  0  0  0  0999 V2000
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    9.9309    3.1976   -9.4220 C   0  0  0  0  0
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    8.0672    1.8912   -8.7340 C   0  0  0  0  0
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    4.2010   -1.6312   -4.5313 H   0  0  0  0  0
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    5.7306    3.3483   -0.1330 H   0  0  0  0  0
    3.3433    4.5083   -3.5411 H   0  0  0  0  0
    2.8201    2.1430   -3.9796 H   0  0  0  0  0
    4.5566    5.8083   -0.5201 H   0  0  0  0  0
    4.3585    6.2088   -2.2268 H   0  0  0  0  0
    6.9517    5.0844   -1.8631 H   0  0  0  0  0
    8.8317    9.2457   -1.2214 H   0  0  0  0  0
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   13.8120    7.8411   -1.7278 H   0  0  0  0  0
   11.8516    9.3352   -1.4182 H   0  0  0  0  0
   13.1903    3.7169   -3.1103 H   0  0  0  0  0
   11.8842    4.0044   -4.2675 H   0  0  0  0  0
   12.6685    1.6439   -4.2999 H   0  0  0  0  0
   12.4535    1.5059   -2.5840 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL3785805

>  <PubChem CID>
59636750

>  <Formula>
C28H30N4O4S

>  <Molecular Weight>
518.632000

>  <IUPAC Name>
N-[(4-methylsulfonylphenyl)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)C1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C(=CC=C3)N4CCN(CC4)CCC5=CC=CC=N5

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

>  <InChI Std. ID>
InChI=1S/C28H30N4O4S/c1-37(34,35)24-10-8-21(9-11-24)20-30-28(33)26-19-22-5-4-7-25(27(22)36-26)32-17-15-31(16-18-32)14-12-23-6-2-3-13-29-23/h2-11,13,19H,12,14-18,20H2,1H3,(H,30,33)

>  <InChI Key>
SLNHQLGUTOBGID-UHFFFAOYSA-N

