
 CHEMBL2018513

 78 83  0  0  0  0  0  0  0  0999 V2000
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   12.1003   -0.1883    4.5926 H   0  0  0  0  0
   13.9461   -0.3447    6.2305 H   0  0  0  0  0
   15.8083    1.2934    6.1671 H   0  0  0  0  0
   15.8315    3.0801    4.4575 H   0  0  0  0  0
   14.7225    4.1159    2.5499 H   0  0  0  0  0
    3.9744    3.0830   -3.9424 H   0  0  0  0  0
    4.8726    4.2721   -3.0011 H   0  0  0  0  0
    3.3235    5.4471   -4.4637 H   0  0  0  0  0
    1.9707    4.4413   -3.9439 H   0  0  0  0  0
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    1.8940    6.6476   -2.8214 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2018513

>  <PubChem CID>
21102038

>  <Formula>
C31H38N6O3

>  <Molecular Weight>
542.684000

>  <IUPAC Name>
2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-piperidin-1-ylbutane-1,4-dione

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CC(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C(=O)N6CCCCC6)C=NN2

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CC(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C(=O)N6CCCCC6)C=NN2

>  <InChI Std. ID>
InChI=1S/C31H38N6O3/c1-21-15-22(17-25-19-32-34-29(21)25)16-24(30(39)36-11-5-2-6-12-36)18-28(38)35-13-9-26(10-14-35)37-20-23-7-3-4-8-27(23)33-31(37)40/h3-4,7-8,15,17,19,24,26H,2,5-6,9-14,16,18,20H2,1H3,(H,32,34)(H,33,40)

>  <InChI Key>
CQCUUUUUBQFHBT-UHFFFAOYSA-N

