
 CHEMBL50556

 90 93  0  0  0  0  0  0  0  0999 V2000
    3.3190    7.9739    7.5219 C   0  0  0  0  0
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    0.0509    7.3410   -3.2615 H   0  0  0  0  0
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   -5.5914    9.9136   -3.9961 H   0  0  0  0  0
   -4.7824   11.0023   -5.1111 H   0  0  0  0  0
   -6.6922    9.9877   -6.1797 H   0  0  0  0  0
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  -11.4706    3.4964   -4.3543 H   0  0  0  0  0
    5.3361    1.9982    3.7294 H   0  0  0  0  0
    6.4229    0.4036    5.1374 H   0  0  0  0  0
    7.0034    1.7356    6.1796 H   0  0  0  0  0
    7.6353    1.5613    4.5183 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL50556

>  <PubChem CID>
10461880

>  <Formula>
C36H44ClN5O4

>  <Molecular Weight>
646.229000

>  <IUPAC Name>
4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]-N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxoazepan-3-yl]benzamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(CC1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)NC3CCCCN(C3=O)CC(=O)NCCC4=CC=C(C=C4)Cl)C(=O)NC

>  <Isomeric SMILES>
CCCCN(CC1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)NC3CCCCN(C3=O)CC(=O)NCCC4=CC=C(C=C4)Cl)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C36H44ClN5O4/c1-3-4-21-42(36(46)38-2)24-27-8-7-9-30(23-27)28-13-15-29(16-14-28)34(44)40-32-10-5-6-22-41(35(32)45)25-33(43)39-20-19-26-11-17-31(37)18-12-26/h7-9,11-18,23,32H,3-6,10,19-22,24-25H2,1-2H3,(H,38,46)(H,39,43)(H,40,44)

>  <InChI Key>
KBHQOVIJQHQAIW-UHFFFAOYSA-N

