
 CHEMBL3715955

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.8568   -3.0129    4.2265 C   0  0  0  0  0
    2.9894   -2.8286    5.7107 C   0  0  0  0  0
    3.7049   -1.8988    4.7724 C   0  0  0  0  0
    3.2690   -0.5079    4.6289 N   0  0  0  0  0
    3.7459    0.2308    3.5054 C   0  0  0  0  0
    4.8327   -0.2187    2.8278 N   0  0  0  0  0
    5.2048    0.4673    1.7358 C   0  0  0  0  0
    4.5094    1.6164    1.3240 C   0  0  0  0  0
    4.9634    2.2236    0.1656 C   0  0  0  0  0
    6.0111    1.8027   -0.5887 N   0  0  0  0  0
    6.6514    0.7050   -0.1517 C   0  0  0  0  0
    6.2866    0.0185    0.9927 C   0  0  0  0  0
    3.4504    2.0967    2.0115 N   0  0  0  0  0
    3.0658    1.4255    3.1225 C   0  0  0  0  0
    1.9224    1.8675    3.8242 N   0  0  0  0  0
    2.1703    2.2918    5.2023 C   0  0  0  0  0
    0.8554    2.1517    5.9776 C   0  0  0  0  0
   -0.3865    2.5760    5.1556 C   0  0  0  0  0
    0.0251    3.4495    3.9643 C   0  0  0  0  0
    1.0600    2.7720    3.0564 C   0  0  0  0  0
   -1.2478    1.3772    4.7154 C   0  0  0  0  0
   -1.0041    0.2247    5.0632 O   0  0  0  0  0
   -2.4986    1.6341    3.9366 C   0  0  0  0  0
   -2.9115    0.7902    2.8911 C   0  0  0  0  0
   -4.1173    1.0446    2.2187 C   0  0  0  0  0
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   -4.4883    2.9724    3.5993 C   0  0  0  0  0
   -3.3049    2.7278    4.2889 C   0  0  0  0  0
   -5.2364    4.0298    3.9372 F   0  0  0  0  0
   -1.9708   -0.5409    2.3189 Cl  0  0  0  0  0
    0.6277   -2.8738   -4.1622 C   0  0  0  0  0
    0.7100   -4.0838   -3.9907 O   0  0  0  0  0
   -0.3390   -2.1434   -5.1025 C   0  0  0  0  0
   -0.1918   -2.5381   -6.3993 F   0  0  0  0  0
   -1.6434   -2.3750   -4.7797 F   0  0  0  0  0
   -0.1838   -0.7885   -5.0996 F   0  0  0  0  0
    1.4601   -2.0601   -3.4623 O   0  0  0  0  0
    3.3663   -3.8476    3.7616 H   0  0  0  0  0
    1.9095   -2.7562    3.7662 H   0  0  0  0  0
    3.5849   -3.5492    6.2587 H   0  0  0  0  0
    2.1357   -2.4473    6.2576 H   0  0  0  0  0
    4.7859   -2.0148    4.7252 H   0  0  0  0  0
    2.2544   -0.3695    4.6454 H   0  0  0  0  0
    4.4612    3.1120   -0.2078 H   0  0  0  0  0
    7.4878    0.3752   -0.7617 H   0  0  0  0  0
    6.8303   -0.8648    1.3025 H   0  0  0  0  0
    2.5085    3.3370    5.2171 H   0  0  0  0  0
    2.9468    1.7193    5.7198 H   0  0  0  0  0
    0.7626    1.1225    6.3425 H   0  0  0  0  0
    0.9236    2.7764    6.8775 H   0  0  0  0  0
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    0.5400    2.1902    2.2856 H   0  0  0  0  0
    1.6228    3.5689    2.5539 H   0  0  0  0  0
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   -3.0477    3.3987    5.1013 H   0  0  0  0  0
    1.9981   -2.6668   -2.9110 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 13 14  2  0  0  0
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 15 16  1  0  0  0
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 31 33  1  0  0  0
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 33 35  1  0  0  0
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 37 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715955

>  <PubChem CID>
127024705

>  <Formula>
C24H22ClF4N5O3

>  <Molecular Weight>
539.916000

>  <IUPAC Name>
(2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=C(C=CC(=C5)F)Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=C(C=CC(=C5)F)Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C22H21ClFN5O.C2HF3O2/c23-17-4-1-14(24)11-16(17)20(30)13-6-9-29(10-7-13)22-21(26-15-2-3-15)27-18-5-8-25-12-19(18)28-22;3-2(4,5)1(6)7/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,26,27);(H,6,7)

>  <InChI Key>
FJFCNCSCTAFZSS-UHFFFAOYSA-N

