
 CHEMBL3947078

 55 58  0  0  0  0  0  0  0  0999 V2000
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    9.8461    0.1528    2.7530 N   0  0  0  0  0
    9.8330   -0.9887    2.0118 C   0  0  0  0  0
    8.6851   -1.4406    1.3656 C   0  0  0  0  0
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    2.6604    1.2602   -0.5496 O   0  0  0  0  0
    0.3147    0.8590    0.4572 H   0  0  0  0  0
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    0.4499   -0.1159   -1.0003 H   0  0  0  0  0
    2.5674    0.1498    1.1876 H   0  0  0  0  0
    2.3759   -2.0800   -0.1638 H   0  0  0  0  0
    2.9347   -1.1387   -1.5804 H   0  0  0  0  0
    3.5866   -3.1634   -2.3702 H   0  0  0  0  0
    4.2277   -7.1973    0.4273 H   0  0  0  0  0
    5.1728   -5.0642    1.1449 H   0  0  0  0  0
    1.8609   -9.3481   -1.3722 H   0  0  0  0  0
    1.9399   -8.2291   -0.0054 H   0  0  0  0  0
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    6.5998    1.0055    2.4512 H   0  0  0  0  0
    8.7153   -2.3544    0.7756 H   0  0  0  0  0
   11.8083   -1.5016    2.6871 H   0  0  0  0  0
    9.7239    2.2705    4.1082 H   0  0  0  0  0
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    8.4575    2.9601    3.0771 H   0  0  0  0  0
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    5.9574    1.4957    0.0651 H   0  0  0  0  0
    4.1822    2.4844   -1.0776 H   0  0  0  0  0
    4.2608    0.8868   -1.8022 H   0  0  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
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  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3947078

>  <PubChem CID>
134147165

>  <Formula>
C23H25F2N3O2

>  <Molecular Weight>
413.469000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C23H25F2N3O2/c1-13-9-16(5-6-20(13)29-4)23-27-21(19-7-8-30-15(3)12-28(19)23)17-10-14(2)26-18(11-17)22(24)25/h5-6,9-11,15,22H,7-8,12H2,1-4H3/t15-/m0/s1

>  <InChI Key>
BEGSLPZGSYZQOG-HNNXBMFYSA-N

