
 CHEMBL1778150

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

>  <Chemical Name>
CHEMBL1778150

>  <PubChem CID>
54586552

>  <Formula>
C21H26N4O4S

>  <Molecular Weight>
430.523000

>  <IUPAC Name>
(1S,5S)-8-cyclopropylsulfonyl-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>
8

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3CCC(C2)N3S(=O)(=O)C4CC4)OC5=C(N=CC=C5)C

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)C4CC4)OC5=C(N=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C21H26N4O4S/c1-13-20(23-12-24-21(13)29-19-4-3-9-22-14(19)2)28-17-10-15-5-6-16(11-17)25(15)30(26,27)18-7-8-18/h3-4,9,12,15-18H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1

>  <InChI Key>
DEGLXHGZWIXTEH-HOTGVXAUSA-N

