
 CHEMBL3115393

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.5542    0.7352    2.0752 C   0  0  0  0  0
    2.3701   -0.1588    1.1872 C   0  0  0  0  0
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    0.1145    0.6819    1.8505 N   0  0  0  0  0
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    0.1122    2.7298    0.8108 O   0  0  0  0  0
   -2.0027    1.6110    0.8362 C   0  0  0  0  0
   -2.2736    1.4975   -0.6446 C   0  0  0  0  0
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   -2.4107    0.2345   -1.2390 C   0  0  0  0  0
   -2.9572    1.2343   -4.7539 O   0  0  0  0  0
   -2.2318    0.3477   -5.5206 C   0  0  0  0  0
   -0.9372   -0.0859   -5.2170 C   0  0  0  0  0
   -0.2899   -0.9956   -6.0551 C   0  0  0  0  0
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    2.8325   -2.2978    0.2071 N   0  0  0  0  0
    4.0402   -1.8432   -0.2323 C   0  0  0  0  0
    4.4551   -0.5404    0.0073 C   0  0  0  0  0
    3.6121    0.3029    0.7200 C   0  0  0  0  0
    4.9778   -2.7934   -0.9629 C   0  0  0  0  0
    5.3402   -2.3295   -2.1947 F   0  0  0  0  0
    6.1507   -2.9846   -0.2885 F   0  0  0  0  0
    4.4662   -4.0398   -1.1718 F   0  0  0  0  0
    1.7590    0.4772    3.1234 H   0  0  0  0  0
    1.8939    1.7714    1.9584 H   0  0  0  0  0
    0.8898   -3.0734    1.0719 H   0  0  0  0  0
   -0.7133   -3.7956    2.5781 H   0  0  0  0  0
   -2.5500   -3.2925    4.1296 H   0  0  0  0  0
   -3.0887   -0.9401    4.7069 H   0  0  0  0  0
   -1.8156    0.9010    3.6772 H   0  0  0  0  0
   -2.4972    2.5038    1.2397 H   0  0  0  0  0
   -2.5001    0.7707    1.3180 H   0  0  0  0  0
   -2.3017    3.6338   -0.9956 H   0  0  0  0  0
   -2.7271    3.4238   -3.4205 H   0  0  0  0  0
   -2.7900   -0.8632   -3.0477 H   0  0  0  0  0
   -2.3237   -0.6702   -0.6406 H   0  0  0  0  0
   -0.4202    0.2702   -4.3301 H   0  0  0  0  0
    0.7057   -1.3510   -5.8014 H   0  0  0  0  0
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    5.4250   -0.1896   -0.3345 H   0  0  0  0  0
    3.9373    1.3197    0.9338 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 31  1  0  0  0
  2  3  2  0  0  0
  3 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115393

>  <PubChem CID>
76314246

>  <Formula>
C27H20F3N3O2

>  <Molecular Weight>
475.471000

>  <IUPAC Name>
2-(4-phenoxyphenyl)-1-[2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]ethanone

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C2=C(NC3=CC=CC=C3N1C(=O)CC4=CC=C(C=C4)OC5=CC=CC=C5)N=C(C=C2)C(F)(F)F

>  <Isomeric SMILES>
C1C2=C(NC3=CC=CC=C3N1C(=O)CC4=CC=C(C=C4)OC5=CC=CC=C5)N=C(C=C2)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H20F3N3O2/c28-27(29,30)24-15-12-19-17-33(23-9-5-4-8-22(23)31-26(19)32-24)25(34)16-18-10-13-21(14-11-18)35-20-6-2-1-3-7-20/h1-15H,16-17H2,(H,31,32)

>  <InChI Key>
FTLPKHNFBMSRGC-UHFFFAOYSA-N

