
 CHEMBL3629596

 57 61  0  0  0  0  0  0  0  0999 V2000
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    4.1135   -0.5933    5.9814 C   0  0  0  0  0
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    7.2258   -0.0438    4.1968 C   0  0  0  0  0
    9.4754    0.3983    3.5083 N   0  0  0  0  0
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   16.2327   -0.1887    4.2698 N   0  0  0  0  0
   11.1583    1.9610    1.5249 Cl  0  0  0  0  0
   -1.3133   -1.5316   -0.2041 H   0  0  0  0  0
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    1.7855    1.5231    4.5322 H   0  0  0  0  0
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  3  4  1  0  0  0
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  4 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3629596

>  <PubChem CID>
68040046

>  <Formula>
C23H24ClN5O4

>  <Molecular Weight>
469.926000

>  <IUPAC Name>
(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(CC1)OC(=O)N2CC3COCC(C2)C3OC4=NC=NC(=C4)NC5=C(C=C(C=C5)C#N)Cl

>  <Isomeric SMILES>
CC1(CC1)OC(=O)N2CC3COCC(C2)C3OC4=NC=NC(=C4)NC5=C(C=C(C=C5)C#N)Cl

>  <InChI Std. ID>
InChI=1S/C23H24ClN5O4/c1-23(4-5-23)33-22(30)29-9-15-11-31-12-16(10-29)21(15)32-20-7-19(26-13-27-20)28-18-3-2-14(8-25)6-17(18)24/h2-3,6-7,13,15-16,21H,4-5,9-12H2,1H3,(H,26,27,28)

>  <InChI Key>
JLJVLLNZCMNSLJ-UHFFFAOYSA-N

