
 CHEMBL226533

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.2388    0.5713    3.2682 C   0  0  0  0  0
    2.7976    1.8533    2.6244 C   0  0  0  0  0
    2.0699    2.0803    1.2931 C   0  0  0  0  0
    2.5385    3.0316    3.5734 C   0  0  0  0  0
    4.3241    1.7037    2.4084 C   0  0  0  0  0
    4.9417    0.7400    2.8712 O   0  0  0  0  0
    5.0440    2.8446    1.6746 C   0  0  0  0  0
    6.4760    2.5760    1.4729 N   0  0  0  0  0
    7.4162    2.8776    2.5141 C   0  0  0  0  0
    7.1206    3.8705    3.4730 C   0  0  0  0  0
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    8.1546    1.9533   -0.1218 N   0  0  0  0  0
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    9.6796    3.1907   -3.1661 O   0  0  0  0  0
   10.5162    3.0386   -1.0012 N   0  0  0  0  0
   11.6871    3.8194   -1.0765 C   0  0  0  0  0
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   14.5831    4.6157    1.2187 C   0  0  0  0  0
   15.7337    5.3102    1.3073 N   0  0  0  0  0
   16.1125    4.9821    2.5497 N   0  0  0  0  0
   15.2965    4.1610    3.2181 N   0  0  0  0  0
   14.3060    3.9159    2.3704 N   0  0  0  0  0
    9.6099   -0.1843    2.5335 C   0  0  0  0  0
   10.7411   -0.8331    1.7222 C   0  0  0  0  0
   11.2783   -2.0830    2.4167 C   0  0  0  0  0
   10.1649   -3.0843    2.7145 C   0  0  0  0  0
    9.0212   -2.4459    3.4977 C   0  0  0  0  0
    8.4863   -1.1962    2.8008 C   0  0  0  0  0
    2.7144    0.3701    4.2351 H   0  0  0  0  0
    2.4122   -0.3010    2.6279 H   0  0  0  0  0
    1.1593    0.6506    3.4405 H   0  0  0  0  0
    2.3054    1.2874    0.5742 H   0  0  0  0  0
    2.3454    3.0350    0.8331 H   0  0  0  0  0
    0.9830    2.0965    1.4342 H   0  0  0  0  0
    3.1137    2.9248    4.5003 H   0  0  0  0  0
    1.4778    3.1026    3.8391 H   0  0  0  0  0
    2.8241    3.9872    3.1209 H   0  0  0  0  0
    4.8827    3.7823    2.2024 H   0  0  0  0  0
    4.5570    2.9803    0.7051 H   0  0  0  0  0
    6.1982    4.4393    3.4569 H   0  0  0  0  0
    7.7607    5.0099    5.1922 H   0  0  0  0  0
    9.9756    3.9030    5.3210 H   0  0  0  0  0
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    7.5385    2.3104   -2.1228 H   0  0  0  0  0
    8.6040    0.9055   -1.8994 H   0  0  0  0  0
   10.3241    2.5425   -0.1338 H   0  0  0  0  0
   11.4171    4.6063   -3.0855 H   0  0  0  0  0
   13.4698    5.9170   -3.0866 H   0  0  0  0  0
   14.9551    5.9413   -1.1175 H   0  0  0  0  0
   12.2672    3.2565    0.9246 H   0  0  0  0  0
   16.9709    5.3381    2.9643 H   0  0  0  0  0
   10.0230    0.1010    3.5058 H   0  0  0  0  0
   11.5552   -0.1132    1.5748 H   0  0  0  0  0
   10.3867   -1.1124    0.7216 H   0  0  0  0  0
   12.0393   -2.5565    1.7861 H   0  0  0  0  0
   11.7725   -1.7963    3.3529 H   0  0  0  0  0
    9.7774   -3.4890    1.7714 H   0  0  0  0  0
   10.5723   -3.9298    3.2806 H   0  0  0  0  0
    8.2111   -3.1723    3.6266 H   0  0  0  0  0
    9.3730   -2.1796    4.5023 H   0  0  0  0  0
    8.0012   -1.4816    1.8585 H   0  0  0  0  0
    7.7085   -0.7376    3.4233 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL226533

>  <PubChem CID>
16732019

>  <Formula>
C29H34N8O3

>  <Molecular Weight>
542.644000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C4=NNN=N4)C5CCCCC5

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC=CC(=C3)C4=NNN=N4)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C29H34N8O3/c1-29(2,3)24(38)17-36-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)33-37(28(36)40)18-25(39)30-21-13-9-12-20(16-21)27-31-34-35-32-27/h7-9,12-16,19H,4-6,10-11,17-18H2,1-3H3,(H,30,39)(H,31,32,34,35)

>  <InChI Key>
HPXBSMGSDZHMIW-UHFFFAOYSA-N

