
 CHEMBL569336

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.2510    0.6880   -1.1479 C   0  0  0  0  0
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    5.1340   -2.9515   -5.3846 H   0  0  0  0  0
    5.0334   -2.6098   -2.9874 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL569336

>  <PubChem CID>
45485438

>  <Formula>
C28H33Cl2N5O2

>  <Molecular Weight>
542.505000

>  <IUPAC Name>
5-chloro-6-[4-[3-(4-chloro-N-methylanilino)propyl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCCN1CCN(CC1)C2=C(C=C(C=N2)C(=O)NCCOC3=CC=CC=C3)Cl)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CN(CCCN1CCN(CC1)C2=C(C=C(C=N2)C(=O)NCCOC3=CC=CC=C3)Cl)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C28H33Cl2N5O2/c1-33(24-10-8-23(29)9-11-24)13-5-14-34-15-17-35(18-16-34)27-26(30)20-22(21-32-27)28(36)31-12-19-37-25-6-3-2-4-7-25/h2-4,6-11,20-21H,5,12-19H2,1H3,(H,31,36)

>  <InChI Key>
BSMNBHPERYKHAU-UHFFFAOYSA-N

