
 CHEMBL359587

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL359587

>  <PubChem CID>
44394140

>  <Formula>
C31H34BrCl2N3O3

>  <Molecular Weight>
647.435000

>  <IUPAC Name>
3-[(2-bromoacetyl)amino]-N-[(2R)-2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)(C2=CC=CC=C2)O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC=C4)NC(=O)CBr

>  <Isomeric SMILES>
CN(C[C@H](CCN1CCC(CC1)(C2=CC=CC=C2)O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC=C4)NC(=O)CBr

>  <InChI Std. ID>
InChI=1S/C31H34BrCl2N3O3/c1-36(30(39)23-6-5-9-26(18-23)35-29(38)20-32)21-24(22-10-11-27(33)28(34)19-22)12-15-37-16-13-31(40,14-17-37)25-7-3-2-4-8-25/h2-11,18-19,24,40H,12-17,20-21H2,1H3,(H,35,38)/t24-/m0/s1

>  <InChI Key>
BYOCDQOQKLBWOV-DEOSSOPVSA-N

