
 CHEMBL3629478

 62 65  0  0  0  0  0  0  0  0999 V2000
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    6.1108    7.7016   -3.3669 N   0  0  0  0  0
    7.3064    1.6619   -3.2536 Cl  0  0  0  0  0
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    3.9156    3.5367   -0.2660 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
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  2  7  1  0  0  0
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  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
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  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3629478

>  <PubChem CID>
122194337

>  <Formula>
C24H28ClN5O4

>  <Molecular Weight>
485.969000

>  <IUPAC Name>
tert-butyl 7-[6-(2-chloro-4-cyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3COCC(C2)N3C(=O)OC(C)(C)C)NC4=C(C=C(C=C4)C#N)Cl

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2CC3COCC(C2)N3C(=O)OC(C)(C)C)NC4=C(C=C(C=C4)C#N)Cl

>  <InChI Std. ID>
InChI=1S/C24H28ClN5O4/c1-14-21(29-20-6-5-15(10-26)7-19(20)25)27-13-28-22(14)33-18-8-16-11-32-12-17(9-18)30(16)23(31)34-24(2,3)4/h5-7,13,16-18H,8-9,11-12H2,1-4H3,(H,27,28,29)

>  <InChI Key>
KVLGFMVRLPXNIB-UHFFFAOYSA-N

