
 CHEMBL426681

 71 75  0  0  0  0  0  0  0  0999 V2000
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    2.1875    5.8794   -8.0749 H   0  0  0  0  0
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    4.0250    3.9619  -14.7121 H   0  0  0  0  0
    3.3467    6.0317  -15.9746 H   0  0  0  0  0
    2.5257    6.6389  -14.5664 H   0  0  0  0  0
    5.5752    7.2185  -12.5745 H   0  0  0  0  0
    3.8318    7.3402  -12.5519 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL426681

>  <PubChem CID>
44411080

>  <Formula>
C32H30F2N4O3

>  <Molecular Weight>
556.614000

>  <IUPAC Name>
methyl 2-[4-[[[5-(4-benzylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)CC5=CC=CC=C5)F

>  <Isomeric SMILES>
COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)CC5=CC=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C32H30F2N4O3/c1-41-32(40)30-26(8-5-9-27(30)33)23-10-11-24(28(34)18-23)19-35-29-13-12-25(20-36-29)31(39)38-16-14-37(15-17-38)21-22-6-3-2-4-7-22/h2-13,18,20H,14-17,19,21H2,1H3,(H,35,36)

>  <InChI Key>
AQTHFBFIIZVTTQ-UHFFFAOYSA-N

