
 CHEMBL3115398

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.4962   -0.9612   -0.0655 C   0  0  0  0  0
    2.8884    0.5049    0.1883 C   0  0  0  0  0
    1.7762    1.4442   -0.0029 N   0  0  0  0  0
    0.6843    1.3115    0.9557 C   0  0  0  0  0
   -0.2170    0.1494    0.6491 C   0  0  0  0  0
    0.2460   -1.1630    0.7015 C   0  0  0  0  0
    1.5832   -1.4821    0.9606 N   0  0  0  0  0
   -0.5557   -2.2282    0.5093 N   0  0  0  0  0
   -1.8708   -2.0123    0.2174 C   0  0  0  0  0
   -2.3992   -0.7279    0.1135 C   0  0  0  0  0
   -1.5630    0.3595    0.3344 C   0  0  0  0  0
   -2.7910   -3.2018   -0.0108 C   0  0  0  0  0
   -3.8530   -3.2132    0.8482 F   0  0  0  0  0
   -3.3380   -3.2049   -1.2627 F   0  0  0  0  0
   -2.1887   -4.4169    0.1306 F   0  0  0  0  0
    1.5553    2.2288   -1.1280 C   0  0  0  0  0
    0.4677    2.7848   -1.3239 O   0  0  0  0  0
    2.6938    2.4586   -2.1099 C   0  0  0  0  0
    2.6236    1.6012   -3.3496 C   0  0  0  0  0
    1.7101    1.9120   -4.3693 C   0  0  0  0  0
    1.6707    1.1575   -5.5445 C   0  0  0  0  0
    2.5636    0.1002   -5.7256 C   0  0  0  0  0
    3.4557   -0.2349   -4.7077 C   0  0  0  0  0
    3.4862    0.5112   -3.5269 C   0  0  0  0  0
    0.7862    1.5713   -6.5147 O   0  0  0  0  0
    0.0746    0.6179   -7.2080 C   0  0  0  0  0
   -0.1903    0.8945   -8.5492 C   0  0  0  0  0
   -0.9291   -0.0132   -9.2986 C   0  0  0  0  0
   -1.4152   -1.1873   -8.7327 C   0  0  0  0  0
   -1.1729   -1.4523   -7.3854 C   0  0  0  0  0
   -0.4409   -0.5424   -6.6187 C   0  0  0  0  0
   -1.1804    0.2471  -10.5885 F   0  0  0  0  0
    3.4109   -1.5642   -0.0210 H   0  0  0  0  0
    2.0805   -1.0922   -1.0731 H   0  0  0  0  0
    3.7230    0.7537   -0.4659 H   0  0  0  0  0
    3.2497    0.6287    1.2165 H   0  0  0  0  0
    1.1058    1.2027    1.9632 H   0  0  0  0  0
    0.1073    2.2440    0.9795 H   0  0  0  0  0
    1.5793   -2.5039    0.9494 H   0  0  0  0  0
   -3.4466   -0.5725   -0.1305 H   0  0  0  0  0
   -1.9594    1.3701    0.2590 H   0  0  0  0  0
    3.6705    2.3821   -1.6256 H   0  0  0  0  0
    2.6416    3.5133   -2.4145 H   0  0  0  0  0
    1.0296    2.7551   -4.2568 H   0  0  0  0  0
    2.5762   -0.4630   -6.6546 H   0  0  0  0  0
    4.1423   -1.0671   -4.8443 H   0  0  0  0  0
    4.2131    0.2480   -2.7634 H   0  0  0  0  0
    0.1733    1.8056   -9.0115 H   0  0  0  0  0
   -1.9875   -1.8805   -9.3410 H   0  0  0  0  0
   -1.5592   -2.3599   -6.9294 H   0  0  0  0  0
   -0.2815   -0.7465   -5.5625 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
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 31  2  0  0  0
 30 50  1  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115398

>  <PubChem CID>
76336004

>  <Formula>
C23H19F4N3O2

>  <Molecular Weight>
445.418000

>  <IUPAC Name>
2-[3-(3-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=C4)F

>  <Isomeric SMILES>
C1CN(CC2=C(N1)N=C(C=C2)C(F)(F)F)C(=O)CC3=CC(=CC=C3)OC4=CC(=CC=C4)F

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

>  <InChI Key>
CBXLSLAIFWDLME-UHFFFAOYSA-N

