
 CHEMBL3955717

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.1442   -3.5659   -1.0737 C   0  0  0  0  0
    5.8757   -2.1086   -1.3009 C   0  0  0  0  0
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    4.7455   -0.4755   -2.4967 C   0  0  0  0  0
    5.0069   -1.7863   -2.2854 N   0  0  0  0  0
    3.7562   -0.1348   -3.5699 C   0  0  0  0  0
    6.8811    1.2605    0.0193 C   0  0  0  0  0
    8.1502    1.2923    0.5715 C   0  0  0  0  0
    9.2814    0.3090    0.5016 C   0  0  0  0  0
   10.6585    0.9417    0.6794 C   0  0  0  0  0
   11.0075    1.1879    2.0419 O   0  0  0  0  0
    9.9900    1.7850    2.8616 C   0  0  0  0  0
    9.2415    2.9316    2.1735 C   0  0  0  0  0
    8.1985    2.4997    1.2495 N   0  0  0  0  0
    7.0603    3.2208    0.9251 C   0  0  0  0  0
    6.2347    2.4484    0.2437 N   0  0  0  0  0
    6.7549    4.6173    1.2723 C   0  0  0  0  0
    5.4238    4.9779    1.5285 C   0  0  0  0  0
    5.0601    6.3090    1.7984 C   0  0  0  0  0
    6.0483    7.3072    1.8007 C   0  0  0  0  0
    7.3763    6.9552    1.5541 C   0  0  0  0  0
    7.7222    5.6270    1.2751 C   0  0  0  0  0
    5.6140    8.5776    2.0643 O   0  0  0  0  0
    6.4151    9.6607    1.6082 C   0  0  0  0  0
    7.5445    9.7434    2.3522 F   0  0  0  0  0
    6.7700    9.4759    0.3136 F   0  0  0  0  0
    3.6138    6.6531    2.0294 C   0  0  0  0  0
   10.6761    2.3047    4.1265 C   0  0  0  0  0
   11.3707    3.4396    3.8316 F   0  0  0  0  0
    5.5508   -4.1830   -1.7561 H   0  0  0  0  0
    5.8832   -3.8445   -0.0480 H   0  0  0  0  0
    7.2020   -3.7856   -1.2482 H   0  0  0  0  0
    7.1720   -1.4702    0.2817 H   0  0  0  0  0
    5.1117    1.5770   -1.9582 H   0  0  0  0  0
    3.3746   -1.0415   -4.0502 H   0  0  0  0  0
    4.2288    0.4851   -4.3380 H   0  0  0  0  0
    2.9066    0.4068   -3.1422 H   0  0  0  0  0
    9.1256   -0.4738    1.2523 H   0  0  0  0  0
    9.2614   -0.1637   -0.4875 H   0  0  0  0  0
   11.4179    0.2511    0.2966 H   0  0  0  0  0
   10.7650    1.8694    0.1049 H   0  0  0  0  0
    9.3012    0.9885    3.1684 H   0  0  0  0  0
    8.7431    3.5399    2.9361 H   0  0  0  0  0
    9.9300    3.5573    1.5958 H   0  0  0  0  0
    4.6543    4.2063    1.4928 H   0  0  0  0  0
    8.1711    7.6948    1.5540 H   0  0  0  0  0
    8.7569    5.4146    1.0258 H   0  0  0  0  0
    5.8569   10.5966    1.6974 H   0  0  0  0  0
    2.9799    5.7605    2.0136 H   0  0  0  0  0
    3.2588    7.3274    1.2438 H   0  0  0  0  0
    3.4877    7.1324    3.0051 H   0  0  0  0  0
   11.3876    1.5766    4.5272 H   0  0  0  0  0
    9.9449    2.5596    4.8988 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
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M  END

>  <Chemical Name>
CHEMBL3955717

>  <PubChem CID>
134144157

>  <Formula>
C23H24F3N3O2

>  <Molecular Weight>
431.459000

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

>  <XlogP>
4.6

>  <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)C)CF

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

>  <InChI Std. ID>
InChI=1S/C23H24F3N3O2/c1-13-8-16(4-5-20(13)31-23(25)26)22-28-21(17-9-14(2)27-15(3)10-17)19-6-7-30-18(11-24)12-29(19)22/h4-5,8-10,18,23H,6-7,11-12H2,1-3H3/t18-/m0/s1

>  <InChI Key>
BAIIBBAGVSWQTN-SFHVURJKSA-N

