
 CHEMBL1767165

 99104  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1767165

>  <PubChem CID>
24803638

>  <Formula>
C40H52N4O3

>  <Molecular Weight>
636.881000

>  <IUPAC Name>
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]phthalazin-1-one

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)CC4CCCN4CCCCC5=CC=C(C=C5)OCCCN6CCCCCC6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)C[C@H]4CCCN4CCCCC5=CC=C(C=C5)OCCCN6CCCCCC6

>  <InChI Std. ID>
InChI=1S/C40H52N4O3/c1-46-35-20-18-33(19-21-35)30-39-37-14-4-5-15-38(37)40(45)44(41-39)31-34-13-10-28-43(34)27-9-6-12-32-16-22-36(23-17-32)47-29-11-26-42-24-7-2-3-8-25-42/h4-5,14-23,34H,2-3,6-13,24-31H2,1H3/t34-/m1/s1

>  <InChI Key>
AWKFJGDSZGEFRY-UUWRZZSWSA-N

