
 CHEMBL559746

 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL559746

>  <PubChem CID>
91900489

>  <Formula>
C25H35N3O5S

>  <Molecular Weight>
489.631000

>  <IUPAC Name>
5-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentane-1-sulfonic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CCCCCS(=O)(=O)O

>  <Isomeric SMILES>
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@H](C3)N4CCCCCS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C25H35N3O5S/c1-17(2)28-23-9-5-4-8-18(23)14-22(25(28)30)24(29)26-19-15-20-10-11-21(16-19)27(20)12-6-3-7-13-34(31,32)33/h4-5,8-9,14,17,19-21H,3,6-7,10-13,15-16H2,1-2H3,(H,26,29)(H,31,32,33)/t20-,21-/m1/s1

>  <InChI Key>
CWNXKWOEVNGXOO-NHCUHLMSSA-N

