
 CHEMBL3115400

 54 57  0  0  0  0  0  0  0  0999 V2000
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    4.4489   -3.4890    0.3568 C   0  0  0  0  0
    3.9898   -4.6146    0.1401 O   0  0  0  0  0
    3.6232   -2.4397    0.7378 N   0  0  0  0  0
    2.2141   -2.7376    1.0175 C   0  0  0  0  0
    1.9454   -2.9447    2.5143 C   0  0  0  0  0
    2.0642   -1.6931    3.2747 N   0  0  0  0  0
    3.3754   -1.3473    3.6018 C   0  0  0  0  0
    4.3546   -1.0626    2.6505 C   0  0  0  0  0
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    4.8464   -0.9203    5.3704 C   0  0  0  0  0
    3.6057   -1.2762    4.9293 N   0  0  0  0  0
    5.1105   -0.9066    6.8699 C   0  0  0  0  0
    4.3190   -0.0292    7.5498 F   0  0  0  0  0
    4.9174   -2.1235    7.4560 F   0  0  0  0  0
    6.3942   -0.5558    7.1865 F   0  0  0  0  0
    7.3641   -5.2224  -10.3425 H   0  0  0  0  0
    7.1248   -6.8121   -9.5779 H   0  0  0  0  0
    8.6955   -5.9804   -9.4684 H   0  0  0  0  0
    5.4315   -4.2325   -9.1139 H   0  0  0  0  0
    4.6220   -3.2298   -7.0116 H   0  0  0  0  0
    7.8808   -5.0551   -4.8729 H   0  0  0  0  0
    8.7133   -6.0273   -6.9719 H   0  0  0  0  0
    7.9982   -2.1694   -4.6842 H   0  0  0  0  0
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    4.8743   -3.9003   -2.2952 H   0  0  0  0  0
    6.2866   -2.5130    0.9340 H   0  0  0  0  0
    6.4367   -4.1964    0.5280 H   0  0  0  0  0
    1.9072   -3.6403    0.4786 H   0  0  0  0  0
    1.6070   -1.9132    0.6243 H   0  0  0  0  0
    2.5932   -3.7242    2.9353 H   0  0  0  0  0
    0.9125   -3.2950    2.6278 H   0  0  0  0  0
    1.6152   -1.7936    4.1868 H   0  0  0  0  0
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    4.9656   -0.8425    0.5982 H   0  0  0  0  0
    6.4011   -0.3890    2.4165 H   0  0  0  0  0
    6.8450   -0.2869    4.8412 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3115400

>  <PubChem CID>
76314247

>  <Formula>
C24H22F3N3O2

>  <Molecular Weight>
441.454000

>  <IUPAC Name>
2-[3-(4-methylphenoxy)phenyl]-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)N3CCNC4=C(C3)C=CC(=N4)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)N3CCNC4=C(C3)C=CC(=N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H22F3N3O2/c1-16-5-8-19(9-6-16)32-20-4-2-3-17(13-20)14-22(31)30-12-11-28-23-18(15-30)7-10-21(29-23)24(25,26)27/h2-10,13H,11-12,14-15H2,1H3,(H,28,29)

>  <InChI Key>
AXLIVNSQLQAVDZ-UHFFFAOYSA-N

