
 CHEMBL1778253

 56 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1778253

>  <PubChem CID>
54586563

>  <Formula>
C21H25FN4O4S

>  <Molecular Weight>
448.513000

>  <IUPAC Name>
(1R,3S,5R)-8-cyclopropylsulfonyl-6-fluoro-3-[5-methyl-6-(2-methylpyridin-3-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3CC(C(C2)N3S(=O)(=O)C4CC4)F)OC5=C(N=CC=C5)C

>  <Isomeric SMILES>
CC1=C(N=CN=C1O[C@H]2C[C@@H]3CC([C@@H](C2)N3S(=O)(=O)C4CC4)F)OC5=C(N=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C21H25FN4O4S/c1-12-20(24-11-25-21(12)30-19-4-3-7-23-13(19)2)29-15-8-14-9-17(22)18(10-15)26(14)31(27,28)16-5-6-16/h3-4,7,11,14-18H,5-6,8-10H2,1-2H3/t14-,15+,17?,18-/m1/s1

>  <InChI Key>
JEMAKXAATWANMD-HLVPYZJISA-N

