
 CHEMBL3893853

 52 55  0  0  0  0  0  0  0  0999 V2000
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    4.9717   -2.7185   -0.0064 C   0  0  0  0  0
    4.4496   -4.0278   -0.4297 C   0  0  0  0  0
    3.6667   -4.2022   -1.5822 C   0  0  0  0  0
    3.1432   -5.4597   -1.9171 C   0  0  0  0  0
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    4.7830   -5.1592    0.3295 C   0  0  0  0  0
    2.9217   -8.1562   -1.5295 Cl  0  0  0  0  0
    2.3160   -5.6855   -2.9846 O   0  0  0  0  0
    1.4825   -4.6126   -3.3908 C   0  0  0  0  0
    2.1673   -3.7663   -4.1895 F   0  0  0  0  0
    0.4361   -5.1048   -4.0873 F   0  0  0  0  0
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    8.7344    2.1262    3.6441 C   0  0  0  0  0
    4.9786    0.9633    0.2195 C   0  0  0  0  0
    4.0371    1.3478   -0.9188 C   0  0  0  0  0
    2.6523    1.1786   -0.6141 O   0  0  0  0  0
    0.3067    0.7840    0.3934 H   0  0  0  0  0
    0.4001   -0.9831    0.5563 H   0  0  0  0  0
    0.4544   -0.2130   -1.0473 H   0  0  0  0  0
    2.5583    0.1048    1.1462 H   0  0  0  0  0
    2.3911   -2.1544   -0.1581 H   0  0  0  0  0
    2.9502   -1.2403   -1.5925 H   0  0  0  0  0
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    6.6064    1.0210    2.4097 H   0  0  0  0  0
    8.7213   -2.3614    0.7878 H   0  0  0  0  0
   11.0237   -2.6526    1.3371 H   0  0  0  0  0
   11.4827   -1.9755    2.9086 H   0  0  0  0  0
   11.8900   -1.1063    1.4080 H   0  0  0  0  0
    9.7348    2.2988    4.0539 H   0  0  0  0  0
    8.0303    2.0612    4.4793 H   0  0  0  0  0
    8.4708    2.9839    3.0171 H   0  0  0  0  0
    4.5904    1.3342    1.1748 H   0  0  0  0  0
    5.9388    1.4583    0.0314 H   0  0  0  0  0
    4.1662    2.4127   -1.1414 H   0  0  0  0  0
    4.2693    0.8064   -1.8435 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 31  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5 29  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 21  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
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3893853

>  <PubChem CID>
134136484

>  <Formula>
C22H21ClF3N3O2

>  <Molecular Weight>
451.874000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H21ClF3N3O2/c1-12-8-16(9-13(2)27-12)20-18-6-7-30-14(3)11-29(18)21(28-20)15-4-5-17(23)19(10-15)31-22(24,25)26/h4-5,8-10,14H,6-7,11H2,1-3H3/t14-/m0/s1

>  <InChI Key>
ATRKWQYRPBFBDA-AWEZNQCLSA-N

