
 SCHEMBL15988088

 66 69  0  0  0  0  0  0  0  0999 V2000
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    2.9712    4.5456   -1.8675 C   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL15988088

>  <PubChem CID>
86581747

>  <Formula>
C25H30ClFN6O3

>  <Molecular Weight>
517.002000

>  <IUPAC Name>
N-tert-butyl-2-[4-(3-chloro-4-fluorophenyl)-1-[5-(2-morpholin-4-ylethyl)pyridin-2-yl]-5-oxo-1,2,4-triazol-3-yl]acetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)NC(=O)CC1=NN(C(=O)N1C2=CC(=C(C=C2)F)Cl)C3=NC=C(C=C3)CCN4CCOCC4

>  <Isomeric SMILES>
CC(C)(C)NC(=O)CC1=NN(C(=O)N1C2=CC(=C(C=C2)F)Cl)C3=NC=C(C=C3)CCN4CCOCC4

>  <InChI Std. ID>
InChI=1S/C25H30ClFN6O3/c1-25(2,3)29-23(34)15-22-30-33(24(35)32(22)18-5-6-20(27)19(26)14-18)21-7-4-17(16-28-21)8-9-31-10-12-36-13-11-31/h4-7,14,16H,8-13,15H2,1-3H3,(H,29,34)

>  <InChI Key>
AYDHJTKSXURNLQ-UHFFFAOYSA-N

