
 CHEMBL266840

 73 79  0  0  0  0  0  0  0  0999 V2000
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    6.2735    3.9658   -2.0954 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL266840

>  <PubChem CID>
44417061

>  <Formula>
C33H33ClFN5

>  <Molecular Weight>
554.110000

>  <IUPAC Name>
3-[2-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)C3C4=C(CCN3CC5=NC6=CC(=C(C=C6N5)F)Cl)C=C(C=C4)C7=CC=CC(=C7)C#N

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)C3C4=C(CCN3CC5=NC6=CC(=C(C=C6N5)F)Cl)C=C(C=C4)C7=CC=CC(=C7)C#N

>  <InChI Std. ID>
InChI=1S/C33H33ClFN5/c34-28-16-30-31(17-29(28)35)38-32(37-30)20-40-13-10-26-15-25(24-3-1-2-22(14-24)18-36)6-7-27(26)33(40)23-8-11-39(12-9-23)19-21-4-5-21/h1-3,6-7,14-17,21,23,33H,4-5,8-13,19-20H2,(H,37,38)

>  <InChI Key>
AKISUPSPJIOWRG-UHFFFAOYSA-N

