
 CHEMBL508632

 68 71  0  0  0  0  0  0  0  0999 V2000
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    1.8437   -5.4731    7.1242 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL508632

>  <PubChem CID>
11555433

>  <Formula>
C26H33ClN2O5S

>  <Molecular Weight>
521.069000

>  <IUPAC Name>
(2R,3S)-4-(3-chlorophenyl)sulfonyl-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(CC1)CC2=CC3=C(C=C2)C(CCC3)NC(=O)C(C(CS(=O)(=O)C4=CC(=CC=C4)Cl)O)O

>  <Isomeric SMILES>
C1CCN(CC1)CC2=CC3=C(C=C2)[C@@H](CCC3)NC(=O)[C@@H]([C@@H](CS(=O)(=O)C4=CC(=CC=C4)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C26H33ClN2O5S/c27-20-7-5-8-21(15-20)35(33,34)17-24(30)25(31)26(32)28-23-9-4-6-19-14-18(10-11-22(19)23)16-29-12-2-1-3-13-29/h5,7-8,10-11,14-15,23-25,30-31H,1-4,6,9,12-13,16-17H2,(H,28,32)/t23-,24-,25-/m1/s1

>  <InChI Key>
PSBZFHDZIVDNLF-UBFVSLLYSA-N

