
 CHEMBL488501

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL488501

>  <PubChem CID>
11685446

>  <Formula>
C26H32Cl2N2O5S

>  <Molecular Weight>
555.511000

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

>  <XlogP>
4.0

>  <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=C(C(=CC=C4)Cl)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=C(C(=CC=C4)Cl)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C26H32Cl2N2O5S/c27-20-7-5-9-23(24(20)28)36(34,35)16-22(31)25(32)26(33)29-21-8-4-6-18-14-17(10-11-19(18)21)15-30-12-2-1-3-13-30/h5,7,9-11,14,21-22,25,31-32H,1-4,6,8,12-13,15-16H2,(H,29,33)/t21-,22-,25-/m1/s1

>  <InChI Key>
NPGZSUFBJBAYBE-TZBSWOFLSA-N

