
 CHEMBL3716923

 63 66  0  0  0  0  0  0  0  0999 V2000
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    2.9122   -0.3953   -0.3254 C   0  0  0  0  0
    3.5448    0.5875   -1.0229 N   0  0  0  0  0
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    3.4254   -3.5967    1.3107 C   0  0  0  0  0
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   -1.7030   -5.6422    2.6313 F   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.8229   -1.3051   -0.9632 O   0  0  0  0  0
   -0.6040    1.1702    0.2058 C   0  0  0  0  0
   -0.3568    2.4013   -0.3091 F   0  0  0  0  0
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    1.3917   -0.3811    1.7464 O   0  0  0  0  0
    1.3890    1.3144    0.7281 H   0  0  0  0  0
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    0.6988    0.5965   -1.4011 H   0  0  0  0  0
    5.3648    1.1241   -1.8282 H   0  0  0  0  0
    6.5662   -0.9119   -1.0449 H   0  0  0  0  0
    4.9248   -5.2708    2.2897 H   0  0  0  0  0
    7.4439   -4.6227    0.7496 H   0  0  0  0  0
    6.8393   -4.1511    3.7693 H   0  0  0  0  0
    8.4043   -3.8038    2.9105 H   0  0  0  0  0
    8.5819   -6.2355    2.2590 H   0  0  0  0  0
    7.0126   -6.5823    3.1110 H   0  0  0  0  0
    3.2203   -6.0187    0.4228 H   0  0  0  0  0
    1.6532   -5.2267    0.2427 H   0  0  0  0  0
    1.4474   -7.6258    0.9585 H   0  0  0  0  0
    2.4640   -7.3049    2.3466 H   0  0  0  0  0
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    1.6838   -1.3360    1.7152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  4  5  2  0  0  0
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  5  6  1  0  0  0
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  6 11  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
  9 16  1  0  0  0
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 32 38  1  0  0  0
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 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716923

>  <PubChem CID>
127024466

>  <Formula>
C25H25F6N5O2

>  <Molecular Weight>
541.498000

>  <IUPAC Name>
N-cyclopropyl-3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-5-methylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1=NC=CC2=C1N=C(C(=N2)NC3CC3)N4CCC(CC4)C(C5=C(C=C(C=C5)F)F)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=NC=CC2=C1N=C(C(=N2)NC3CC3)N4CCC(CC4)C(C5=C(C=C(C=C5)F)F)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H24F3N5.C2HF3O2/c1-13-21-19(6-9-27-13)29-22(28-16-3-4-16)23(30-21)31-10-7-14(8-11-31)20(26)17-5-2-15(24)12-18(17)25;3-2(4,5)1(6)7/h2,5-6,9,12,14,16,20H,3-4,7-8,10-11H2,1H3,(H,28,29);(H,6,7)

>  <InChI Key>
CKBHYODZPXBWMY-UHFFFAOYSA-N

