
 CHEMBL559486

 78 81  0  0  0  0  0  0  0  0999 V2000
    2.4043   -0.7655    1.7892 C   0  0  0  0  0
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    7.4450   11.8092    3.4268 H   0  0  0  0  0
    6.0929   13.5087    4.5959 H   0  0  0  0  0
    6.8695   15.8619    4.7074 H   0  0  0  0  0
    9.0256   16.5053    3.6653 H   0  0  0  0  0
   10.4028   14.8172    2.5126 H   0  0  0  0  0
    9.7438   10.9330    3.6227 H   0  0  0  0  0
    7.0133    3.4882   -1.6406 H   0  0  0  0  0
    7.8065    1.3535   -0.5400 H   0  0  0  0  0
    8.5138    1.7909   -2.0974 H   0  0  0  0  0
    8.0837   -0.5791   -2.1019 H   0  0  0  0  0
    6.4192   -0.3560   -1.5689 H   0  0  0  0  0
    7.6028    0.5348   -4.2486 H   0  0  0  0  0
    6.4860   -0.8042   -3.9946 H   0  0  0  0  0
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    5.0694    3.1759   -3.3096 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL559486

>  <PubChem CID>
45267631

>  <Formula>
C31H38N2O6S

>  <Molecular Weight>
566.713000

>  <IUPAC Name>
2-cyclohexyloxy-4-[4-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-N-methylsulfonylbenzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CC(CO)NCC(C3=CC=CC=C3)O)OC4CCCCC4

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)C[C@@H](CO)NC[C@@H](C3=CC=CC=C3)O)OC4CCCCC4

>  <InChI Std. ID>
InChI=1S/C31H38N2O6S/c1-40(37,38)33-31(36)28-17-16-25(19-30(28)39-27-10-6-3-7-11-27)23-14-12-22(13-15-23)18-26(21-34)32-20-29(35)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,19,26-27,29,32,34-35H,3,6-7,10-11,18,20-21H2,1H3,(H,33,36)/t26-,29-/m0/s1

>  <InChI Key>
AYJDIOYHPHNQIK-WNJJXGMVSA-N

