
 CHEMBL536276

 67 70  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL536276

>  <PubChem CID>
10052376

>  <Formula>
C29H30ClN3O4

>  <Molecular Weight>
520.026000

>  <IUPAC Name>
N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC2=C1N(C(=O)OC2)C3CCN(CC3)CC(=O)NC4=CC=C(C=C4)C(=O)C5=CC=CC=C5.Cl

>  <Isomeric SMILES>
CC1=CC=CC2=C1N(C(=O)OC2)C3CCN(CC3)CC(=O)NC4=CC=C(C=C4)C(=O)C5=CC=CC=C5.Cl

>  <InChI Std. ID>
InChI=1S/C29H29N3O4.ClH/c1-20-6-5-9-23-19-36-29(35)32(27(20)23)25-14-16-31(17-15-25)18-26(33)30-24-12-10-22(11-13-24)28(34)21-7-3-2-4-8-21;/h2-13,25H,14-19H2,1H3,(H,30,33);1H

>  <InChI Key>
PSEZXGPTQSCJJG-UHFFFAOYSA-N

