
 CHEMBL3115383

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.0095   -1.0710   -0.5888 C   0  0  0  0  0
    3.2118    0.3553   -0.0566 C   0  0  0  0  0
    1.9870    1.1714   -0.0721 N   0  0  0  0  0
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   -1.1370   -2.6963   -0.7938 C   0  0  0  0  0
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   -1.8582   -3.9273   -1.3205 C   0  0  0  0  0
   -2.9393   -4.2669   -0.5590 F   0  0  0  0  0
   -2.3471   -3.7436   -2.5830 F   0  0  0  0  0
   -1.0845   -5.0479   -1.3860 F   0  0  0  0  0
    1.1649    0.4803    2.3009 C   0  0  0  0  0
    0.4283   -0.0757    3.1078 O   0  0  0  0  0
    2.2828    1.0881    2.7627 O   0  0  0  0  0
    1.6745    2.1105   -1.0515 C   0  0  0  0  0
    0.5453    2.6087   -1.1293 O   0  0  0  0  0
    2.7410    2.5508   -2.0468 C   0  0  0  0  0
    2.7193    1.7650   -3.3372 C   0  0  0  0  0
    1.6845    1.9649   -4.2650 C   0  0  0  0  0
    1.6596    1.2609   -5.4724 C   0  0  0  0  0
    2.6841    0.3632   -5.7752 C   0  0  0  0  0
    3.7088    0.1443   -4.8543 C   0  0  0  0  0
    3.7309    0.8464   -3.6466 C   0  0  0  0  0
    0.6424    1.5815   -6.3433 O   0  0  0  0  0
    0.0855    0.5866   -7.1134 C   0  0  0  0  0
   -0.2480    0.9268   -8.4260 C   0  0  0  0  0
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   -1.1423   -1.2898   -8.7752 C   0  0  0  0  0
   -0.8316   -1.6232   -7.4564 C   0  0  0  0  0
   -0.2304   -0.6814   -6.6193 C   0  0  0  0  0
    3.9916   -1.5568   -0.6293 H   0  0  0  0  0
    2.6189   -1.0637   -1.6139 H   0  0  0  0  0
    3.9977    0.8315   -0.6412 H   0  0  0  0  0
    3.5970    0.3156    0.9658 H   0  0  0  0  0
    0.1587    1.5499    0.8487 H   0  0  0  0  0
    2.2974   -2.8654    0.1159 H   0  0  0  0  0
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   -1.7269    0.5614   -0.0931 H   0  0  0  0  0
    2.2733    0.8736    3.7205 H   0  0  0  0  0
    3.7358    2.5655   -1.5942 H   0  0  0  0  0
    2.5467    3.6066   -2.2822 H   0  0  0  0  0
    0.8921    2.6821   -4.0550 H   0  0  0  0  0
    2.7015   -0.1614   -6.7266 H   0  0  0  0  0
    4.5015   -0.5619   -5.0885 H   0  0  0  0  0
    4.5582    0.6786   -2.9620 H   0  0  0  0  0
   -0.0346    1.9246   -8.7995 H   0  0  0  0  0
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   -1.6176   -2.0224   -9.4229 H   0  0  0  0  0
   -1.0670   -2.6139   -7.0761 H   0  0  0  0  0
   -0.0186   -0.9430   -5.5866 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
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 11 42  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 16 18  1  0  0  0
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 19 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3115383

>  <PubChem CID>
76321531

>  <Formula>
C24H20F3N3O4

>  <Molecular Weight>
471.436000

>  <IUPAC Name>
4-[2-(3-phenoxyphenyl)acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-5-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(C(C2=C(N1)N=C(C=C2)C(F)(F)F)C(=O)O)C(=O)CC3=CC(=CC=C3)OC4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(C(C2=C(N1)N=C(C=C2)C(F)(F)F)C(=O)O)C(=O)CC3=CC(=CC=C3)OC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H20F3N3O4/c25-24(26,27)19-10-9-18-21(23(32)33)30(12-11-28-22(18)29-19)20(31)14-15-5-4-8-17(13-15)34-16-6-2-1-3-7-16/h1-10,13,21H,11-12,14H2,(H,28,29)(H,32,33)

>  <InChI Key>
DNDLCIYZNCLEGT-UHFFFAOYSA-N

