
 CHEMBL591026

 74 78  0  0  0  0  0  0  0  0999 V2000
    7.0583    0.4306   -4.2127 C   0  0  0  0  0
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    7.9740    3.9634   -0.2741 N   0  0  0  0  0
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    9.0769    3.6155    0.4955 C   0  0  0  0  0
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    9.6960    8.0126    0.7891 C   0  0  0  0  0
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   11.0042   10.0861    0.2292 C   0  0  0  0  0
   11.4751   11.0587   -0.6568 C   0  0  0  0  0
   11.2212   10.9425   -2.0203 C   0  0  0  0  0
   10.5096    9.8477   -2.4982 C   0  0  0  0  0
   10.0481    8.8690   -1.6138 C   0  0  0  0  0
    6.2709    1.1340   -4.5052 H   0  0  0  0  0
    7.0946   -0.3622   -4.9691 H   0  0  0  0  0
    8.0158    0.9559   -4.2486 H   0  0  0  0  0
    5.8728   -0.7930   -2.9751 H   0  0  0  0  0
    8.7409   -0.5829   -1.9698 H   0  0  0  0  0
    8.2301   -1.7445   -3.2048 H   0  0  0  0  0
    7.5069   -1.7815   -1.5918 H   0  0  0  0  0
    6.3963    0.2674    0.8258 H   0  0  0  0  0
    4.4154   -0.1255    2.1779 H   0  0  0  0  0
    1.9268    0.3269   -1.3140 H   0  0  0  0  0
    3.9322    0.7753   -2.6792 H   0  0  0  0  0
    2.4850   -1.4077    2.6918 H   0  0  0  0  0
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    2.3019    0.3344    3.1355 H   0  0  0  0  0
    6.7803    2.4643    0.5246 H   0  0  0  0  0
    6.0053    3.3765   -0.7903 H   0  0  0  0  0
    6.7696    5.3400   -1.2648 H   0  0  0  0  0
    7.7927    7.2902   -0.6785 H   0  0  0  0  0
   10.4433    4.3483   -0.9799 H   0  0  0  0  0
   11.5977    3.4224    1.7115 H   0  0  0  0  0
   12.5203    3.9952    0.3397 H   0  0  0  0  0
   14.1079    2.9083   -1.1789 H   0  0  0  0  0
   15.4115    1.1718   -2.4504 H   0  0  0  0  0
   14.6794   -1.1651   -2.6336 H   0  0  0  0  0
   12.5688   -2.0036   -1.5298 H   0  0  0  0  0
   10.0032    1.2110    1.0823 H   0  0  0  0  0
   10.3395    8.0062    1.6771 H   0  0  0  0  0
    8.7325    8.4163    1.1281 H   0  0  0  0  0
   11.2034   10.2081    1.2925 H   0  0  0  0  0
   12.0347   11.9112   -0.2802 H   0  0  0  0  0
   11.5776   11.7023   -2.7094 H   0  0  0  0  0
   10.3067    9.7526   -3.5623 H   0  0  0  0  0
    9.5005    8.0338   -2.0358 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL591026

>  <PubChem CID>
46228845

>  <Formula>
C32H33N5O4

>  <Molecular Weight>
551.647000

>  <IUPAC Name>
2-[4-benzyl-6-(2H-indazol-3-ylmethyl)-5,7-dioxo-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C=CN(C(=O)C(C2=O)CC3=C4C=CC=CC4=NN3)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)N(C1=CC=C(C=C1)OC)C(=O)CN2C=CN(C(=O)C(C2=O)CC3=C4C=CC=CC4=NN3)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C32H33N5O4/c1-22(2)37(24-13-15-25(41-3)16-14-24)30(38)21-36-18-17-35(20-23-9-5-4-6-10-23)31(39)27(32(36)40)19-29-26-11-7-8-12-28(26)33-34-29/h4-18,22,27H,19-21H2,1-3H3,(H,33,34)

>  <InChI Key>
AOCBNSDOVIQENU-UHFFFAOYSA-N

