
 CHEMBL109008

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL109008

>  <PubChem CID>
9579314

>  <Formula>
C30H40BrN3O2

>  <Molecular Weight>
554.573000

>  <IUPAC Name>
[4-[4-[(Z)-C-(4-bromophenyl)-N-propan-2-yloxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOC(C)C)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC(C)C)/C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/b32-28+

>  <InChI Key>
XEXZQYWUVMECQG-VEWQFJOQSA-N

