
 CHEMBL404967

 76 80  0  0  0  0  0  0  0  0999 V2000
    3.1665    3.5250    0.4312 C   0  0  0  0  0
    3.4678    3.2384    1.9073 C   0  0  0  0  0
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    9.4603   -2.0099    3.5330 C   0  0  0  0  0
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    3.2814    2.6211   -0.1782 H   0  0  0  0  0
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    2.6601    1.9476    3.4775 H   0  0  0  0  0
    6.2397    3.8889    3.0434 H   0  0  0  0  0
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    7.9668    5.1828    2.8684 H   0  0  0  0  0
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    8.9230    5.4511   -4.3459 H   0  0  0  0  0
    8.3166    7.3641   -5.7406 H   0  0  0  0  0
    5.9639    8.0755   -5.9566 H   0  0  0  0  0
    4.7909    4.9074   -3.2648 H   0  0  0  0  0
    2.7761    5.5884   -3.5572 H   0  0  0  0  0
   10.7939    0.2186    2.6801 H   0  0  0  0  0
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   10.1498   -1.4646    0.2237 H   0  0  0  0  0
   11.6812   -3.0738    1.1008 H   0  0  0  0  0
   12.0600   -2.0693    2.4976 H   0  0  0  0  0
    9.3660   -3.3876    1.8796 H   0  0  0  0  0
   10.4975   -3.8609    3.1454 H   0  0  0  0  0
    8.6364   -2.4955    4.0671 H   0  0  0  0  0
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    8.1004   -1.0856    2.1422 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL404967

>  <PubChem CID>
136036823

>  <Formula>
C30H34N6O6

>  <Molecular Weight>
574.638000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C30H34N6O6/c1-30(2,3)24(37)17-34-22-14-7-8-15-23(22)36(21-12-5-4-6-13-21)29(41)35(28(34)40)18-25(38)31-20-11-9-10-19(16-20)26-32-27(39)42-33-26/h7-11,14-16,21H,4-6,12-13,17-18H2,1-3H3,(H,31,38)(H,32,33,39)

>  <InChI Key>
AIQFACLFKVFQQI-UHFFFAOYSA-N

