
 CHEMBL3984622

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.1670   -2.3225    1.6303 C   0  0  0  0  0
    4.0502   -1.1887    0.6572 C   0  0  0  0  0
    4.8361   -0.0508    0.8165 C   0  0  0  0  0
    4.7022    0.9872   -0.1018 C   0  0  0  0  0
    3.7657    0.8602   -1.1282 C   0  0  0  0  0
    3.0124   -0.3022   -1.2190 C   0  0  0  0  0
    3.1517   -1.3258   -0.3456 N   0  0  0  0  0
    1.9888   -0.4476   -2.3031 C   0  0  0  0  0
    5.4514    2.2280    0.0027 C   0  0  0  0  0
    6.7597    2.4198    0.3963 C   0  0  0  0  0
    7.8205    1.4367    0.8003 C   0  0  0  0  0
    9.2365    1.8812    0.4418 C   0  0  0  0  0
    9.8126    2.8040    1.3666 O   0  0  0  0  0
    8.9463    3.8260    1.8548 C   0  0  0  0  0
    8.1243    4.5219    0.7744 C   0  0  0  0  0
    6.9378    3.7962    0.3427 N   0  0  0  0  0
    5.7814    4.3594   -0.1764 C   0  0  0  0  0
    4.8774    3.4149   -0.3559 N   0  0  0  0  0
    5.4893    5.7722   -0.4641 C   0  0  0  0  0
    6.4564    6.6981   -0.8745 C   0  0  0  0  0
    6.1204    8.0372   -1.1039 C   0  0  0  0  0
    4.7851    8.4336   -1.0250 C   0  0  0  0  0
    3.7996    7.5254   -0.6647 C   0  0  0  0  0
    4.1541    6.2076   -0.3724 C   0  0  0  0  0
    4.4185    9.6911   -1.3071 F   0  0  0  0  0
    7.1872    8.8376   -1.3986 O   0  0  0  0  0
    7.0356   10.2319   -1.0965 C   0  0  0  0  0
    8.4001   10.8761   -0.8894 C   0  0  0  0  0
    8.3355   12.2125   -1.0982 F   0  0  0  0  0
    8.8411   10.6857    0.3739 F   0  0  0  0  0
    9.3332   10.3816   -1.7281 F   0  0  0  0  0
    3.4960   -3.1425    1.3549 H   0  0  0  0  0
    3.8996   -1.9858    2.6363 H   0  0  0  0  0
    5.1906   -2.7087    1.6395 H   0  0  0  0  0
    5.5139    0.0237    1.6575 H   0  0  0  0  0
    3.6179    1.6666   -1.8425 H   0  0  0  0  0
    1.4977   -1.4238   -2.2486 H   0  0  0  0  0
    2.4628   -0.3579   -3.2862 H   0  0  0  0  0
    1.2209    0.3264   -2.2034 H   0  0  0  0  0
    7.7394    1.2417    1.8763 H   0  0  0  0  0
    7.6309    0.4914    0.2767 H   0  0  0  0  0
    9.8944    1.0047    0.4452 H   0  0  0  0  0
    9.2882    2.3068   -0.5669 H   0  0  0  0  0
    9.6024    4.5688    2.3237 H   0  0  0  0  0
    8.3168    3.4208    2.6541 H   0  0  0  0  0
    7.7813    5.4754    1.1851 H   0  0  0  0  0
    8.7284    4.6970   -0.1228 H   0  0  0  0  0
    7.4876    6.3998   -1.0285 H   0  0  0  0  0
    2.7632    7.8416   -0.6106 H   0  0  0  0  0
    3.3750    5.5007   -0.0841 H   0  0  0  0  0
    6.4522   10.3813   -0.1782 H   0  0  0  0  0
    6.5275   10.7184   -1.9355 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
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3984622

>  <PubChem CID>
131636319

>  <Formula>
C22H21F4N3O2

>  <Molecular Weight>
435.423000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC(=N1)C)C2=C3CCOCCN3C(=N2)C4=CC(=C(C=C4)F)OCC(F)(F)F

>  <Isomeric SMILES>
CC1=CC(=CC(=N1)C)C2=C3CCOCCN3C(=N2)C4=CC(=C(C=C4)F)OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H21F4N3O2/c1-13-9-16(10-14(2)27-13)20-18-5-7-30-8-6-29(18)21(28-20)15-3-4-17(23)19(11-15)31-12-22(24,25)26/h3-4,9-11H,5-8,12H2,1-2H3

>  <InChI Key>
ANUWUXXDMUXDKK-UHFFFAOYSA-N

