
 CHEMBL3361414

 96 99  0  0  0  0  0  0  0  0999 V2000
    2.7572    5.3801   -0.8369 C   0  0  0  0  0
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   10.3120    0.7232   -4.0861 H   0  0  0  0  0
    7.8937    2.7660   -6.1250 H   0  0  0  0  0
    8.0400    1.3628   -5.0824 H   0  0  0  0  0
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    9.9642    4.2819   -6.5310 H   0  0  0  0  0
   10.9633    2.9243   -7.0369 H   0  0  0  0  0
   11.4600    3.9488   -5.6695 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3361414

>  <PubChem CID>
136948074

>  <Formula>
C37H48N6O5

>  <Molecular Weight>
656.828000

>  <IUPAC Name>
tert-butyl N-[N'-[4-[(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=C(C=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=C(C=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)39-29-19-17-28(18-20-29)31(44)38-26-37(42-30-15-11-8-12-16-30)21-23-43(24-22-37)25-27-13-9-7-10-14-27/h7-20,42H,21-26H2,1-6H3,(H,38,44)(H2,39,40,41,45,46)

>  <InChI Key>
DSFGLFLTYKTPCG-UHFFFAOYSA-N

