
 CHEMBL33819

105110  0  0  0  0  0  0  0  0999 V2000
   11.6620    1.0174    1.2519 C   0  0  0  0  0
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    4.5130   15.1749   13.0237 H   0  0  0  0  0
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    1.3994    6.0403   -0.6712 H   0  0  0  0  0
    2.3043    6.4048   -2.1553 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL33819

>  <PubChem CID>
44280388

>  <Formula>
C43H49N7O6

>  <Molecular Weight>
759.908000

>  <IUPAC Name>
2-[[2-[3-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenoxy]acetyl]amino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OCC(=O)NCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OCC(=O)NCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

>  <InChI Std. ID>
InChI=1S/C43H49N7O6/c1-30-12-8-15-33(24-30)46-43(54)48-41-42(53)49(2)37-19-5-4-18-36(37)40(47-41)32-14-10-17-35(26-32)56-29-39(52)45-27-38(51)44-20-11-23-55-34-16-9-13-31(25-34)28-50-21-6-3-7-22-50/h4-5,8-10,12-19,24-26,41H,3,6-7,11,20-23,27-29H2,1-2H3,(H,44,51)(H,45,52)(H2,46,48,54)

>  <InChI Key>
KBPBCEDQPUACDU-UHFFFAOYSA-N

