
 CHEMBL3899252

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9211   -0.4747   -2.2559 C   0  0  0  0  0
    2.9666   -0.3069   -1.1953 C   0  0  0  0  0
    3.7080    0.8668   -1.1239 C   0  0  0  0  0
    4.6681    1.0062   -0.1206 C   0  0  0  0  0
    4.8234   -0.0329    0.7976 C   0  0  0  0  0
    4.0564   -1.1843    0.6531 C   0  0  0  0  0
    3.1409   -1.3328   -0.3299 N   0  0  0  0  0
    4.2311   -2.3269    1.6076 C   0  0  0  0  0
    5.4425    2.2361   -0.0412 C   0  0  0  0  0
    6.7540    2.3968    0.3714 C   0  0  0  0  0
    7.7780    1.3906    0.8074 C   0  0  0  0  0
    9.2088    1.7913    0.4623 C   0  0  0  0  0
    9.8015    2.7034    1.3855 O   0  0  0  0  0
    8.9668    3.7680    1.8609 C   0  0  0  0  0
    8.1700    4.4688    0.7539 C   0  0  0  0  0
    6.9754    3.7631    0.3039 N   0  0  0  0  0
    5.8508    4.3541   -0.2521 C   0  0  0  0  0
    4.9177    3.4380   -0.4383 N   0  0  0  0  0
    5.6372    5.7797   -0.5489 C   0  0  0  0  0
    6.6376    6.6168   -1.0593 C   0  0  0  0  0
    6.3770    7.9727   -1.2981 C   0  0  0  0  0
    5.1099    8.5214   -1.0549 C   0  0  0  0  0
    4.0948    7.6774   -0.6063 C   0  0  0  0  0
    4.3604    6.3255   -0.3531 C   0  0  0  0  0
    4.9401    9.8511   -1.3290 O   0  0  0  0  0
    3.9614   10.5540   -0.5742 C   0  0  0  0  0
    2.7223   10.2078   -0.9971 F   0  0  0  0  0
    4.0651   10.2404    0.7399 F   0  0  0  0  0
    7.6797    8.9528   -1.8787 Cl  0  0  0  0  0
    9.8968    4.7767    2.5355 C   0  0  0  0  0
    9.1626    5.7739    3.0933 F   0  0  0  0  0
    1.4311   -1.4495   -2.1691 H   0  0  0  0  0
    2.3745   -0.4087   -3.2496 H   0  0  0  0  0
    1.1545    0.3006   -2.1569 H   0  0  0  0  0
    3.5387    1.6678   -1.8380 H   0  0  0  0  0
    5.5161    0.0454    1.6272 H   0  0  0  0  0
    3.5517   -3.1490    1.3614 H   0  0  0  0  0
    4.0186   -2.0028    2.6310 H   0  0  0  0  0
    5.2565   -2.7066    1.5563 H   0  0  0  0  0
    7.6768    1.2142    1.8845 H   0  0  0  0  0
    7.5736    0.4441    0.2937 H   0  0  0  0  0
    9.8405    0.8969    0.4801 H   0  0  0  0  0
    9.2856    2.2084   -0.5491 H   0  0  0  0  0
    8.2892    3.3763    2.6291 H   0  0  0  0  0
    7.8284    5.4398    1.1263 H   0  0  0  0  0
    8.7923    4.6149   -0.1357 H   0  0  0  0  0
    7.6226    6.2278   -1.2916 H   0  0  0  0  0
    3.0796    8.0319   -0.4504 H   0  0  0  0  0
    3.5501    5.6846   -0.0058 H   0  0  0  0  0
    4.0972   11.6315   -0.7004 H   0  0  0  0  0
   10.5972    5.2187    1.8180 H   0  0  0  0  0
   10.4884    4.3015    3.3240 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
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 13 14  1  0  0  0
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 14 30  1  0  0  0
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 19 20  2  0  0  0
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 21 22  2  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
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 25 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3899252

>  <PubChem CID>
134133359

>  <Formula>
C22H21ClF3N3O2

>  <Molecular Weight>
451.874000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC(=N1)C)C2=C3CCOC(CN3C(=N2)C4=CC(=C(C=C4)OC(F)F)Cl)CF

>  <Isomeric SMILES>
CC1=CC(=CC(=N1)C)C2=C3CCO[C@H](CN3C(=N2)C4=CC(=C(C=C4)OC(F)F)Cl)CF

>  <InChI Std. ID>
InChI=1S/C22H21ClF3N3O2/c1-12-7-15(8-13(2)27-12)20-18-5-6-30-16(10-24)11-29(18)21(28-20)14-3-4-19(17(23)9-14)31-22(25)26/h3-4,7-9,16,22H,5-6,10-11H2,1-2H3/t16-/m0/s1

>  <InChI Key>
BBWXENOGQJOESD-INIZCTEOSA-N

