
 CHEMBL3115395

 51 54  0  0  0  0  0  0  0  0999 V2000
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    0.4661    2.7996   -1.3345 O   0  0  0  0  0
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   -0.2565   -0.7186   -6.6630 C   0  0  0  0  0
    3.3285   -1.5834    0.0121 H   0  0  0  0  0
    2.0313   -1.0869   -1.0695 H   0  0  0  0  0
    3.6794    0.7348   -0.4083 H   0  0  0  0  0
    3.1647    0.6017    1.2616 H   0  0  0  0  0
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    4.3011   -1.0434   -4.7714 H   0  0  0  0  0
    4.3077    0.2885   -2.6991 H   0  0  0  0  0
    0.3093    1.7127   -8.9757 H   0  0  0  0  0
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  1  7  1  0  0  0
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  1 33  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3115395

>  <PubChem CID>
76325135

>  <Formula>
C23H20F3N3O2

>  <Molecular Weight>
427.427000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H20F3N3O2/c24-23(25,26)20-10-9-17-15-29(12-11-27-22(17)28-20)21(30)14-16-5-4-8-19(13-16)31-18-6-2-1-3-7-18/h1-10,13H,11-12,14-15H2,(H,27,28)

>  <InChI Key>
CCKKAGYKFZUQCU-UHFFFAOYSA-N

