
 CHEMBL479994

 60 63  0  0  0  0  0  0  0  0999 V2000
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    7.3180   14.3163    8.7185 Cl  0  0  0  0  0
    9.2907   12.4958    6.8833 Cl  0  0  0  0  0
    1.4958    1.5398   -0.4520 Br  0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL479994

>  <PubChem CID>
44568398

>  <Formula>
C24H28BrCl2N3O2

>  <Molecular Weight>
541.311000

>  <IUPAC Name>
N-[(3S)-1-[2-(3-bromo-4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]-3,4-dichlorobenzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CNCCC1OC2=C(C=C(C=C2)CCN3CCC(C3)NC(=O)C4=CC(=C(C=C4)Cl)Cl)Br

>  <Isomeric SMILES>
C1CN(C[C@H]1NC(=O)C2=CC(=C(C=C2)Cl)Cl)CCC3=CC(=C(C=C3)OC4CCNCC4)Br

>  <InChI Std. ID>
InChI=1S/C24H28BrCl2N3O2/c25-20-13-16(1-4-23(20)32-19-5-9-28-10-6-19)7-11-30-12-8-18(15-30)29-24(31)17-2-3-21(26)22(27)14-17/h1-4,13-14,18-19,28H,5-12,15H2,(H,29,31)/t18-/m0/s1

>  <InChI Key>
AHLTYPAWFCTNMI-SFHVURJKSA-N

