
 CHEMBL3892017

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.4164    1.2639    0.9275 C   0  0  0  0  0
    1.9042    1.1317    0.6051 C   0  0  0  0  0
    2.1926   -0.2579    0.0232 C   0  0  0  0  0
    3.5969   -0.6535    0.0209 N   0  0  0  0  0
    4.6889    0.1917    0.0924 C   0  0  0  0  0
    5.7582   -0.6530    0.3405 C   0  0  0  0  0
    5.3599   -1.9661    0.2395 N   0  0  0  0  0
    4.0670   -1.9580   -0.0402 C   0  0  0  0  0
    3.2792   -3.1637   -0.3497 C   0  0  0  0  0
    3.6069   -4.3884    0.2528 C   0  0  0  0  0
    2.8963   -5.5652   -0.0413 C   0  0  0  0  0
    1.8084   -5.5254   -0.9238 C   0  0  0  0  0
    1.4968   -4.3055   -1.5459 C   0  0  0  0  0
    2.2375   -3.1522   -1.2844 C   0  0  0  0  0
    0.9655   -6.7274   -1.2746 C   0  0  0  0  0
   -0.3477   -6.5332   -0.9520 F   0  0  0  0  0
    0.9674   -6.9658   -2.6202 F   0  0  0  0  0
    1.3120   -7.9086   -0.6986 F   0  0  0  0  0
    3.1869   -6.7705    0.5337 O   0  0  0  0  0
    4.5659   -7.0159    0.7969 C   0  0  0  0  0
    7.1430   -0.2801    0.6035 C   0  0  0  0  0
    8.1739   -1.1310    0.2005 C   0  0  0  0  0
    9.4917   -0.7709    0.4631 C   0  0  0  0  0
    9.8229    0.3815    1.0901 N   0  0  0  0  0
    8.8213    1.1972    1.4879 C   0  0  0  0  0
    7.4809    0.8910    1.2855 C   0  0  0  0  0
    9.2181    2.4395    2.2279 C   0  0  0  0  0
   10.6181   -1.6738    0.0586 C   0  0  0  0  0
    4.6156    1.6795   -0.0891 C   0  0  0  0  0
    3.4574    2.1218   -0.9816 C   0  0  0  0  0
    2.1998    2.1952   -0.3089 O   0  0  0  0  0
    0.1916    2.2706    1.2983 H   0  0  0  0  0
    0.1047    0.5370    1.6825 H   0  0  0  0  0
   -0.1908    1.1178    0.0278 H   0  0  0  0  0
    2.4640    1.2991    1.5341 H   0  0  0  0  0
    1.6659   -1.0122    0.6171 H   0  0  0  0  0
    1.8546   -0.2970   -1.0159 H   0  0  0  0  0
    4.4289   -4.4026    0.9659 H   0  0  0  0  0
    0.6762   -4.2571   -2.2625 H   0  0  0  0  0
    1.9936   -2.2570   -1.8474 H   0  0  0  0  0
    4.6899   -8.0958    0.9363 H   0  0  0  0  0
    4.8743   -6.5219    1.7218 H   0  0  0  0  0
    5.2009   -6.7146   -0.0425 H   0  0  0  0  0
    7.9497   -2.0650   -0.3068 H   0  0  0  0  0
    6.7189    1.5572    1.6704 H   0  0  0  0  0
    8.4631    3.2256    2.1192 H   0  0  0  0  0
   10.1634    2.8313    1.8358 H   0  0  0  0  0
    9.3449    2.2144    3.2921 H   0  0  0  0  0
   11.5823   -1.2510    0.3592 H   0  0  0  0  0
   10.6280   -1.8041   -1.0284 H   0  0  0  0  0
   10.5122   -2.6504    0.5395 H   0  0  0  0  0
    4.5502    2.1661    0.8905 H   0  0  0  0  0
    5.5445    2.0114   -0.5690 H   0  0  0  0  0
    3.6580    3.1315   -1.3534 H   0  0  0  0  0
    3.3515    1.4810   -1.8667 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
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3892017

>  <PubChem CID>
134137555

>  <Formula>
C23H24F3N3O2

>  <Molecular Weight>
431.459000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H24F3N3O2/c1-13-9-17(10-14(2)27-13)21-19-7-8-31-15(3)12-29(19)22(28-21)16-5-6-18(23(24,25)26)20(11-16)30-4/h5-6,9-11,15H,7-8,12H2,1-4H3/t15-/m0/s1

>  <InChI Key>
APMWPHBIJMOMCH-HNNXBMFYSA-N

