
 CHEMBL391354

 87 92  0  0  0  0  0  0  0  0999 V2000
    2.1654   -2.5039    5.8217 C   0  0  0  0  0
    2.5267   -3.1468    7.1546 C   0  0  0  0  0
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    2.2349    1.5741    4.3165 O   0  0  0  0  0
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    7.0252    4.5279    6.9857 Cl  0  0  0  0  0
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    1.0320    6.5037    5.2208 H   0  0  0  0  0
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    1.3460    4.8292    1.5950 H   0  0  0  0  0
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    0.2523   -2.0460   11.6854 H   0  0  0  0  0
    2.4487   -2.6135   10.7074 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL391354

>  <PubChem CID>
24804326

>  <Formula>
C36H41ClN4O5

>  <Molecular Weight>
645.197000

>  <IUPAC Name>
benzyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1CNC(=O)C2=C(C=CC(=C2)Cl)C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54)C(=O)OCC6=CC=CC=C6

>  <Isomeric SMILES>
C1CN(CCC1CNC(=O)C2=C(C=CC(=C2)Cl)C3CCN(CC3)CCN4C(=O)COC5=CC=CC=C54)C(=O)OCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C36H41ClN4O5/c37-29-10-11-30(28-14-16-39(17-15-28)20-21-41-32-8-4-5-9-33(32)45-25-34(41)42)31(22-29)35(43)38-23-26-12-18-40(19-13-26)36(44)46-24-27-6-2-1-3-7-27/h1-11,22,26,28H,12-21,23-25H2,(H,38,43)

>  <InChI Key>
OPEGMUOHWDCNGL-UHFFFAOYSA-N

