
 CHEMBL3361413

 96 99  0  0  0  0  0  0  0  0999 V2000
    5.6242    5.1316   -1.9563 C   0  0  0  0  0
    6.6738    4.0593   -2.2636 C   0  0  0  0  0
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    6.8913   -2.9525    3.6975 H   0  0  0  0  0
    8.2816   -2.1281    4.4396 H   0  0  0  0  0
    7.9959   -2.0350    2.6904 H   0  0  0  0  0
    7.0067    1.3665    3.9879 H   0  0  0  0  0
    7.9843    0.5462    2.7826 H   0  0  0  0  0
    8.3781    0.3818    4.5102 H   0  0  0  0  0
    5.3067    0.0014    5.4019 H   0  0  0  0  0
    6.6169   -1.0011    6.0278 H   0  0  0  0  0
    5.2247   -1.7420    5.2049 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3361413

>  <PubChem CID>
136998789

>  <Formula>
C37H48N6O5

>  <Molecular Weight>
656.828000

>  <IUPAC Name>
tert-butyl N-[N'-[3-[(4-anilino-1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(=NC1=CC=CC(=C1)C(=O)NCC2(CCN(CC2)CC3=CC=CC=C3)NC4=CC=CC=C4)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NC(=NC1=CC=CC(=C1)C(=O)NCC2(CCN(CC2)CC3=CC=CC=C3)NC4=CC=CC=C4)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C37H48N6O5/c1-35(2,3)47-33(45)40-32(41-34(46)48-36(4,5)6)39-30-19-13-16-28(24-30)31(44)38-26-37(42-29-17-11-8-12-18-29)20-22-43(23-21-37)25-27-14-9-7-10-15-27/h7-19,24,42H,20-23,25-26H2,1-6H3,(H,38,44)(H2,39,40,41,45,46)

>  <InChI Key>
MFCNLNAJVNURNL-UHFFFAOYSA-N

