
 CHEMBL2018358

 88 93  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2018358

>  <PubChem CID>
58864477

>  <Formula>
C34H42F2N6O4

>  <Molecular Weight>
636.745000

>  <IUPAC Name>
N-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3,4-difluorobenzamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCN(CC1)C2CCN(CC2)C(=O)C(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)NC(=O)C6=CC(=C(C=C6)F)F

>  <Isomeric SMILES>
C1CCN(CC1)C2CCN(CC2)C(=O)[C@H](CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)NC(=O)C6=CC(=C(C=C6)F)F

>  <InChI Std. ID>
InChI=1S/C34H42F2N6O4/c35-27-9-8-23(20-28(27)36)32(44)37-30(33(45)41-18-10-25(11-19-41)39-14-4-1-5-15-39)21-31(43)40-16-12-26(13-17-40)42-22-24-6-2-3-7-29(24)38-34(42)46/h2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,37,44)(H,38,46)/t30-/m0/s1

>  <InChI Key>
CHNMSYYZAVNMRF-PMERELPUSA-N

