
 CHEMBL3115397

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.5638   -1.5524    1.4733 C   0  0  0  0  0
    4.2223   -0.9506    1.0372 C   0  0  0  0  0
    4.3354    0.0292   -0.0531 N   0  0  0  0  0
    4.8375   -0.4876   -1.3260 C   0  0  0  0  0
    6.3121   -0.7844   -1.3371 C   0  0  0  0  0
    6.8700   -1.7518   -0.5052 C   0  0  0  0  0
    6.1257   -2.4442    0.4515 N   0  0  0  0  0
    8.1654   -2.1183   -0.5690 N   0  0  0  0  0
    8.9807   -1.4959   -1.4668 C   0  0  0  0  0
    8.5034   -0.5080   -2.3225 C   0  0  0  0  0
    7.1591   -0.1576   -2.2591 C   0  0  0  0  0
   10.4453   -1.8973   -1.5497 C   0  0  0  0  0
   10.7783   -2.3974   -2.7773 F   0  0  0  0  0
   11.2883   -0.8409   -1.3506 F   0  0  0  0  0
   10.8243   -2.8479   -0.6487 F   0  0  0  0  0
    3.8839    1.3203    0.1774 C   0  0  0  0  0
    3.3929    1.6554    1.2598 O   0  0  0  0  0
    4.0143    2.3708   -0.9199 C   0  0  0  0  0
    5.3899    2.9860   -1.0312 C   0  0  0  0  0
    6.1522    3.2691    0.1137 C   0  0  0  0  0
    7.3796    3.9275    0.0054 C   0  0  0  0  0
    7.8870    4.2562   -1.2499 C   0  0  0  0  0
    7.1372    3.9867   -2.3941 C   0  0  0  0  0
    5.8882    3.3728   -2.2840 C   0  0  0  0  0
    8.1671    4.2300    1.0923 O   0  0  0  0  0
    7.5746    4.7905    2.2026 C   0  0  0  0  0
    6.5078    5.6944    2.1475 C   0  0  0  0  0
    5.9814    6.2292    3.3274 C   0  0  0  0  0
    6.5358    5.8888    4.5627 C   0  0  0  0  0
    7.6220    5.0166    4.6192 C   0  0  0  0  0
    8.1352    4.4770    3.4423 C   0  0  0  0  0
    9.1839    3.6427    3.5181 F   0  0  0  0  0
    5.3854   -2.1595    2.3693 H   0  0  0  0  0
    6.2772   -0.7693    1.7610 H   0  0  0  0  0
    3.7607   -0.4921    1.9173 H   0  0  0  0  0
    3.5384   -1.7379    0.6976 H   0  0  0  0  0
    4.2809   -1.4046   -1.5620 H   0  0  0  0  0
    4.6021    0.2012   -2.1388 H   0  0  0  0  0
    6.8132   -3.0748    0.8686 H   0  0  0  0  0
    9.1637   -0.0245   -3.0366 H   0  0  0  0  0
    6.7762    0.5961   -2.9420 H   0  0  0  0  0
    3.3083    3.1785   -0.6856 H   0  0  0  0  0
    3.6695    1.9640   -1.8751 H   0  0  0  0  0
    5.7814    2.9929    1.0998 H   0  0  0  0  0
    8.8563    4.7400   -1.3330 H   0  0  0  0  0
    7.5225    4.2687   -3.3706 H   0  0  0  0  0
    5.3058    3.1980   -3.1868 H   0  0  0  0  0
    6.0756    5.9898    1.1959 H   0  0  0  0  0
    5.1391    6.9151    3.2812 H   0  0  0  0  0
    6.1262    6.3088    5.4774 H   0  0  0  0  0
    8.0728    4.7528    5.5701 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  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 39  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
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
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 19 20  2  0  0  0
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 21 22  2  0  0  0
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 26 31  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3115397

>  <PubChem CID>
76328699

>  <Formula>
C23H19F4N3O2

>  <Molecular Weight>
445.418000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CC2=C(N1)N=C(C=C2)C(F)(F)F)C(=O)CC3=CC(=CC=C3)OC4=CC=CC=C4F

>  <Isomeric SMILES>
C1CN(CC2=C(N1)N=C(C=C2)C(F)(F)F)C(=O)CC3=CC(=CC=C3)OC4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C23H19F4N3O2/c24-18-6-1-2-7-19(18)32-17-5-3-4-15(12-17)13-21(31)30-11-10-28-22-16(14-30)8-9-20(29-22)23(25,26)27/h1-9,12H,10-11,13-14H2,(H,28,29)

>  <InChI Key>
FWAXVVNPASUJRZ-UHFFFAOYSA-N

