
 CHEMBL34406

 74 78  0  0  0  0  0  0  0  0999 V2000
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   18.6456   18.2547    1.1096 C   0  0  0  0  0
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    7.7809    4.9773   -4.1878 H   0  0  0  0  0
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   13.6540   14.0677    0.2585 H   0  0  0  0  0
   13.1322   14.7817    2.5906 H   0  0  0  0  0
   13.0302   16.4716    2.0766 H   0  0  0  0  0
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   17.8384   16.7495    5.3394 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL34406

>  <PubChem CID>
44281384

>  <Formula>
C31H31N5O6S

>  <Molecular Weight>
601.678000

>  <IUPAC Name>
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)CCNCC(C5=CN=CC=C5)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)CCNC[C@@H](C5=CN=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C31H31N5O6S/c1-40-26-10-12-27(13-11-26)41-21-30-34-31(35-42-30)23-6-14-28(15-7-23)43(38,39)36-25-8-4-22(5-9-25)16-18-33-20-29(37)24-3-2-17-32-19-24/h2-15,17,19,29,33,36-37H,16,18,20-21H2,1H3/t29-/m0/s1

>  <InChI Key>
ALVGVJBOROIAIW-LJAQVGFWSA-N

