
 CHEMBL264150

 80 84  0  0  0  0  0  0  0  0999 V2000
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    1.8132    2.6922   -2.3590 H   0  0  0  0  0
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    3.9597    2.8282   -1.2919 H   0  0  0  0  0
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    5.5207    1.9502    4.2992 H   0  0  0  0  0
    7.4841    0.4459    4.4590 H   0  0  0  0  0
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    9.3668    2.7585   -2.1307 H   0  0  0  0  0
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   11.0748    6.5786   -0.6297 H   0  0  0  0  0
    8.9801    9.3998    1.8778 H   0  0  0  0  0
    7.0760    7.8850    1.9698 H   0  0  0  0  0
    7.0666    5.7947    0.6985 H   0  0  0  0  0
   10.7554   10.8867    1.2970 H   0  0  0  0  0
   12.4475   10.4517    1.5837 H   0  0  0  0  0
   11.2063    9.6471    2.5018 H   0  0  0  0  0
   14.2665   10.2722   -2.4873 H   0  0  0  0  0
    8.1638   -1.7695   -1.1807 H   0  0  0  0  0
    6.2200   -2.3151    0.0951 H   0  0  0  0  0
    7.0599   -2.1511    1.6240 H   0  0  0  0  0
    6.9516   -4.4860    1.0951 H   0  0  0  0  0
    7.6201   -4.2290   -0.5155 H   0  0  0  0  0
    9.0718   -3.7257    2.1361 H   0  0  0  0  0
    9.3557   -5.0787    1.0416 H   0  0  0  0  0
   11.0563   -3.2987    0.7225 H   0  0  0  0  0
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    9.8830   -1.2920    1.2829 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL264150

>  <PubChem CID>
44451547

>  <Formula>
C30H37N9O4

>  <Molecular Weight>
587.685000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2N(C(=O)N(C1=O)CC(=O)NC3=CC(=CC=C3)N(C)C4=NNN=N4)C5CCCCC5

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2N(C(=O)N(C1=O)CC(=O)NC3=CC(=CC=C3)N(C)C4=NNN=N4)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C30H37N9O4/c1-30(2,3)25(40)18-37-23-15-8-9-16-24(23)39(21-12-6-5-7-13-21)29(43)38(28(37)42)19-26(41)31-20-11-10-14-22(17-20)36(4)27-32-34-35-33-27/h8-11,14-17,21H,5-7,12-13,18-19H2,1-4H3,(H,31,41)(H,32,33,34,35)

>  <InChI Key>
FBOPUWVLYGBEMF-UHFFFAOYSA-N

