
 CHEMBL380907

 81 85  0  0  0  0  0  0  0  0999 V2000
    2.0154   -1.1930   -0.3374 C   0  0  0  0  0
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    5.1135   -0.7278   -8.8375 H   0  0  0  0  0
    4.7831    1.2455   -5.0330 H   0  0  0  0  0
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    0.5013   -0.0932   -8.6982 H   0  0  0  0  0
    1.1131    1.5350   -8.3422 H   0  0  0  0  0
    2.6987   -1.0594   -8.5267 H   0  0  0  0  0
    3.0762    0.5428   -9.2279 H   0  0  0  0  0
    9.4662   -2.1552    0.8838 H   0  0  0  0  0
   11.1301   -1.5720   -0.8452 H   0  0  0  0  0
   10.0076   -2.0214   -2.1217 H   0  0  0  0  0
   11.5409   -3.8737   -1.7281 H   0  0  0  0  0
   11.1797   -3.8785   -0.0039 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL380907

>  <PubChem CID>
11613982

>  <Formula>
C32H41N5O3

>  <Molecular Weight>
543.712000

>  <IUPAC Name>
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-pyrrolidin-1-ylphenyl)acetamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)N4CCCC4)C5CCCCC5

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)N4CCCC4)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C32H41N5O3/c1-32(2,3)28(38)21-36-27-17-8-7-16-26(27)30(23-12-5-4-6-13-23)34-37(31(36)40)22-29(39)33-24-14-11-15-25(20-24)35-18-9-10-19-35/h7-8,11,14-17,20,23H,4-6,9-10,12-13,18-19,21-22H2,1-3H3,(H,33,39)

>  <InChI Key>
ATEVJIZSYFNEAX-UHFFFAOYSA-N

