
 CHEMBL3972079

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.6310    1.7141    0.7339 C   0  0  0  0  0
    2.0851    1.4439    0.3525 C   0  0  0  0  0
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    3.2655   -3.0008    0.4401 C   0  0  0  0  0
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    1.3095   -4.3372   -0.2201 C   0  0  0  0  0
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    3.6345   -4.0326    1.3044 C   0  0  0  0  0
    0.8890   -6.4608    0.7415 O   0  0  0  0  0
    1.3144   -7.5540    1.5442 C   0  0  0  0  0
    0.2218   -4.2743   -1.0456 O   0  0  0  0  0
   -0.7870   -5.2680   -1.0018 C   0  0  0  0  0
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   -1.7784   -4.8744   -1.8416 F   0  0  0  0  0
   -0.3368   -6.4566   -1.4525 F   0  0  0  0  0
    7.2551   -0.1294    0.3619 C   0  0  0  0  0
    8.2439   -1.0591    0.0376 C   0  0  0  0  0
    9.5782   -0.6712    0.0920 C   0  0  0  0  0
    9.9642    0.5771    0.4437 N   0  0  0  0  0
    9.0027    1.4686    0.7752 C   0  0  0  0  0
    7.6512    1.1457    0.7695 C   0  0  0  0  0
    9.4470    2.8415    1.1813 C   0  0  0  0  0
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    4.7558    1.7062   -0.6105 C   0  0  0  0  0
    3.5524    1.9973   -1.5035 C   0  0  0  0  0
    2.3509    2.2761   -0.7834 O   0  0  0  0  0
    0.4715    2.7846    0.9037 H   0  0  0  0  0
    0.3483    1.1720    1.6414 H   0  0  0  0  0
   -0.0453    1.4195   -0.0762 H   0  0  0  0  0
    2.7144    1.7759    1.1874 H   0  0  0  0  0
    1.7622   -0.6330    0.8296 H   0  0  0  0  0
    1.8978   -0.2975   -0.9274 H   0  0  0  0  0
    1.8351   -2.4554   -1.0861 H   0  0  0  0  0
    3.2055   -5.9585    2.1027 H   0  0  0  0  0
    4.5425   -3.9408    1.8995 H   0  0  0  0  0
    0.5617   -8.3433    1.4551 H   0  0  0  0  0
    1.3728   -7.2701    2.5998 H   0  0  0  0  0
    2.2660   -7.9586    1.1862 H   0  0  0  0  0
    7.9736   -2.0690   -0.2561 H   0  0  0  0  0
    6.9260    1.8863    1.0855 H   0  0  0  0  0
    8.8510    3.6035    0.6690 H   0  0  0  0  0
   10.4973    3.0046    0.9159 H   0  0  0  0  0
    9.3378    2.9672    2.2626 H   0  0  0  0  0
   11.6496   -1.1799   -0.1594 H   0  0  0  0  0
   10.5458   -2.0030   -1.2762 H   0  0  0  0  0
   10.6305   -2.5026    0.4358 H   0  0  0  0  0
    4.7797    2.4036    0.2340 H   0  0  0  0  0
    5.6588    1.8737   -1.2106 H   0  0  0  0  0
    3.7597    2.8920   -2.0995 H   0  0  0  0  0
    3.3639    1.1854   -2.2155 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 32  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5 30  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 10 39  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
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 13 40  1  0  0  0
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 17 18  1  0  0  0
 18 21  1  0  0  0
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 18 19  1  0  0  0
 22 27  1  0  0  0
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 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3972079

>  <PubChem CID>
134154107

>  <Formula>
C23H24F3N3O3

>  <Molecular Weight>
447.458000

>  <IUPAC Name>
(6S)-1-(2,6-dimethylpyridin-4-yl)-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN2C(=C(N=C2C3=CC(=C(C=C3)OC)OC(F)(F)F)C4=CC(=NC(=C4)C)C)CCO1

>  <Isomeric SMILES>
C[C@H]1CN2C(=C(N=C2C3=CC(=C(C=C3)OC)OC(F)(F)F)C4=CC(=NC(=C4)C)C)CCO1

>  <InChI Std. ID>
InChI=1S/C23H24F3N3O3/c1-13-9-17(10-14(2)27-13)21-18-7-8-31-15(3)12-29(18)22(28-21)16-5-6-19(30-4)20(11-16)32-23(24,25)26/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m0/s1

>  <InChI Key>
AIXGBGVZTRXQPV-HNNXBMFYSA-N

