
 CHEMBL115382

 54 57  0  0  0  0  0  0  0  0999 V2000
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    3.9820    0.2602   -2.5960 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL115382

>  <PubChem CID>
10787137

>  <Formula>
C21H26ClN5O

>  <Molecular Weight>
399.923000

>  <IUPAC Name>
2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CCN1C2=CC(=CC=C2)Cl)CC(C)CN3C(=O)N4C=CC=CC4=N3

>  <Isomeric SMILES>
CC1CN(CCN1C2=CC(=CC=C2)Cl)CC(C)CN3C(=O)N4C=CC=CC4=N3

>  <InChI Std. ID>
InChI=1S/C21H26ClN5O/c1-16(14-27-21(28)26-9-4-3-8-20(26)23-27)13-24-10-11-25(17(2)15-24)19-7-5-6-18(22)12-19/h3-9,12,16-17H,10-11,13-15H2,1-2H3

>  <InChI Key>
LOEADZDEGAOQMK-UHFFFAOYSA-N

