
 CHEMBL557583

 53 55  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL557583

>  <PubChem CID>
9981737

>  <Formula>
C22H22Cl2N4O3

>  <Molecular Weight>
461.343000

>  <IUPAC Name>
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=C(C=C4)C#N.Cl

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=C(C=C4)C#N.Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN4O3.ClH/c23-17-3-6-20-16(11-17)14-30-22(29)27(20)19-7-9-26(10-8-19)13-21(28)25-18-4-1-15(12-24)2-5-18;/h1-6,11,19H,7-10,13-14H2,(H,25,28);1H

>  <InChI Key>
JMHAATPSWOCHNA-UHFFFAOYSA-N

