
 CHEMBL1778251

 54 58  0  0  0  0  0  0  0  0999 V2000
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  1 33  1  0  0  0
  2  7  1  0  0  0
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  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1778251

>  <PubChem CID>
54581711

>  <Formula>
C21H24N4O4S

>  <Molecular Weight>
428.507000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3C=CC(C2)N3S(=O)(=O)C4CC4)OC5=C(N=CC=C5)C

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

>  <InChI Std. ID>
InChI=1S/C21H24N4O4S/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/h3-6,9,12,15-18H,7-8,10-11H2,1-2H3/t15-,16-/m0/s1

>  <InChI Key>
KCNFGDJUPGBTGX-HOTGVXAUSA-N

