
 CHEMBL2336419

 98104  0  0  0  0  0  0  0  0999 V2000
    2.6984    4.5341   -4.0008 C   0  0  0  0  0
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    9.7890    4.2099    1.3449 H   0  0  0  0  0
   11.2289    3.6319    2.1514 H   0  0  0  0  0
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   11.1250    1.7123    3.6755 H   0  0  0  0  0
    9.5898    0.9464    4.0350 H   0  0  0  0  0
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   12.5155    2.6903    5.1767 H   0  0  0  0  0
   15.0474    2.1294    4.7436 H   0  0  0  0  0
   17.3154    2.8301    5.4383 H   0  0  0  0  0
   17.7059    5.1325    6.2768 H   0  0  0  0  0
   15.8265    6.7333    6.4263 H   0  0  0  0  0
   13.4525    7.1569    6.0663 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2336419

>  <PubChem CID>
58864297

>  <Formula>
C37H50N8O3

>  <Molecular Weight>
654.860000

>  <IUPAC Name>
N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC(=CC2=C(NN=C12)C)CC(C(=O)N3CCC(CC3)N4CCCCC4)NC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O

>  <Isomeric SMILES>
CCC1=CC(=CC2=C(NN=C12)C)CC(C(=O)N3CCC(CC3)N4CCCCC4)NC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O

>  <InChI Std. ID>
InChI=1S/C37H50N8O3/c1-3-27-21-26(22-31-25(2)40-41-34(27)31)23-33(35(46)43-17-11-29(12-18-43)42-15-7-4-8-16-42)39-36(47)44-19-13-30(14-20-44)45-24-28-9-5-6-10-32(28)38-37(45)48/h5-6,9-10,21-22,29-30,33H,3-4,7-8,11-20,23-24H2,1-2H3,(H,38,48)(H,39,47)(H,40,41)

>  <InChI Key>
BMBUNRAVRJCKBO-UHFFFAOYSA-N

