
 CHEMBL292856

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.0629   -0.7704    0.3040 C   0  0  0  0  0
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    7.1438    0.3019   -1.4486 C   0  0  0  0  0
    7.4144    1.6335   -0.7894 C   0  0  0  0  0
    6.6609    2.0838    0.4703 C   0  0  0  0  0
    7.2091    2.9945    1.1256 O   0  0  0  0  0
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    4.2172    1.5135    4.0074 O   0  0  0  0  0
    6.3307    2.3885    3.7137 N   0  0  0  0  0
    6.8233    2.3173    5.0972 C   0  0  0  0  0
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    7.3672   -2.1509    1.6645 C   0  0  0  0  0
    9.2347   -1.2242    0.3047 C   0  0  0  0  0
    0.6052   -1.5935   -0.2547 H   0  0  0  0  0
    0.6481    0.1617   -0.0947 H   0  0  0  0  0
    0.7833   -0.8673    1.3573 H   0  0  0  0  0
    2.7183    1.2037    0.8403 H   0  0  0  0  0
    5.0895   -2.7600   -0.8202 H   0  0  0  0  0
    2.6754   -2.8116   -0.5488 H   0  0  0  0  0
    6.9688   -1.7391   -1.0500 H   0  0  0  0  0
    8.0278    0.0275   -2.0415 H   0  0  0  0  0
    6.3373    0.3761   -2.1893 H   0  0  0  0  0
    8.4478    1.5513   -0.4223 H   0  0  0  0  0
    3.6618    2.5573    1.7394 H   0  0  0  0  0
    5.0707    3.5222    1.7404 H   0  0  0  0  0
    6.9128    2.8647    3.0231 H   0  0  0  0  0
    5.6381    0.6258    5.8433 H   0  0  0  0  0
    7.1872    0.8261    6.6525 H   0  0  0  0  0
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    8.4710    3.7017    4.6956 H   0  0  0  0  0
    8.8933    2.0029    4.4642 H   0  0  0  0  0
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    6.1759    4.3444    5.5967 H   0  0  0  0  0
    6.4598    3.3151    7.0103 H   0  0  0  0  0
    5.0015    3.1028    6.0341 H   0  0  0  0  0
    8.1085    3.5069   -1.4050 H   0  0  0  0  0
    7.7444    4.5567   -3.1800 H   0  0  0  0  0
    4.1731    3.7783   -4.0337 H   0  0  0  0  0
    2.9280    5.0989   -5.6732 H   0  0  0  0  0
    3.9614    7.0458   -6.7807 H   0  0  0  0  0
    7.5973    6.3469   -4.5811 H   0  0  0  0  0
    8.6102   10.0561   -7.0724 H   0  0  0  0  0
    7.7764   -0.0826    1.3856 H   0  0  0  0  0
    7.3091   -3.0881    1.1005 H   0  0  0  0  0
    6.3930   -1.9658    2.1274 H   0  0  0  0  0
    8.0879   -2.2926    2.4774 H   0  0  0  0  0
    9.3074   -2.1271   -0.3118 H   0  0  0  0  0
    9.8980   -1.3531    1.1667 H   0  0  0  0  0
    9.6245   -0.3868   -0.2797 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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 37 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL292856

>  <PubChem CID>
44300889

>  <Formula>
C28H36N8O3

>  <Molecular Weight>
532.649000

>  <IUPAC Name>
N-tert-butyl-2-[(3R,5R)-8-methyl-2-oxo-5-propan-2-yl-3-[[3-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C(CC(C(=O)N2CC(=O)NC(C)(C)C)NC(=O)NC3=CC=CC(=C3)C4=NNN=N4)C(C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)[C@H](C[C@H](C(=O)N2CC(=O)NC(C)(C)C)NC(=O)NC3=CC=CC(=C3)C4=NNN=N4)C(C)C

>  <InChI Std. ID>
InChI=1S/C28H36N8O3/c1-16(2)21-14-22(30-27(39)29-19-9-7-8-18(13-19)25-32-34-35-33-25)26(38)36(15-24(37)31-28(4,5)6)23-12-17(3)10-11-20(21)23/h7-13,16,21-22H,14-15H2,1-6H3,(H,31,37)(H2,29,30,39)(H,32,33,34,35)/t21-,22-/m1/s1

>  <InChI Key>
AGBJVABYWAWOKN-FGZHOGPDSA-N

