
 CHEMBL281017

 98103  0  0  0  0  0  0  0  0999 V2000
   -0.3426    0.1365    0.6738 C   0  0  0  0  0
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    2.4153   14.0427   -0.5979 H   0  0  0  0  0
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    2.7445   22.2427   -0.2621 H   0  0  0  0  0
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    2.9889   21.2880    3.6397 H   0  0  0  0  0
    4.7756   21.7420    1.1951 H   0  0  0  0  0
    4.7182   20.3136    2.2337 H   0  0  0  0  0
    1.1253    6.8471   -3.8638 H   0  0  0  0  0
    0.3963    5.2770   -3.5308 H   0  0  0  0  0
    1.5783    5.4093   -4.8475 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL281017

>  <PubChem CID>
44279862

>  <Formula>
C41H46N6O5

>  <Molecular Weight>
702.856000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C41H46N6O5/c1-29-12-8-15-32(24-29)43-41(50)45-39-40(49)46(2)36-19-5-4-18-35(36)38(44-39)31-14-10-17-34(26-31)52-28-37(48)42-20-11-23-51-33-16-9-13-30(25-33)27-47-21-6-3-7-22-47/h4-5,8-10,12-19,24-26,39H,3,6-7,11,20-23,27-28H2,1-2H3,(H,42,48)(H2,43,45,50)

>  <InChI Key>
ILXBHSJAXBREPQ-UHFFFAOYSA-N

