
 CHEMBL3717660

 63 66  0  0  0  0  0  0  0  0999 V2000
    6.5827    2.8880   -2.6581 C   0  0  0  0  0
    6.4077    4.6175   -2.1405 S   0  0  0  0  0
    5.3356    4.4348   -0.7269 C   0  0  0  0  0
    4.1694    5.2082   -0.6564 C   0  0  0  0  0
    3.3134    5.1134    0.4525 C   0  0  0  0  0
    3.6573    4.2646    1.5028 C   0  0  0  0  0
    4.8206    3.4999    1.4474 C   0  0  0  0  0
    5.6598    3.5851    0.3355 C   0  0  0  0  0
    2.9137    4.1885    2.6136 F   0  0  0  0  0
    2.0880    5.9573    0.4699 C   0  0  0  0  0
    2.1508    7.0729   -0.0451 O   0  0  0  0  0
    0.7739    5.3735    0.9907 C   0  0  0  0  0
   -0.1521    6.4484    1.5698 C   0  0  0  0  0
   -0.9419    7.2365    0.5217 C   0  0  0  0  0
   -1.5862    6.3239   -0.4538 N   0  0  0  0  0
   -0.5887    5.4943   -1.1506 C   0  0  0  0  0
    0.0831    4.5812   -0.1205 C   0  0  0  0  0
   -2.5036    7.0182   -1.2935 C   0  0  0  0  0
   -2.7492    8.3248   -1.0148 N   0  0  0  0  0
   -3.6548    8.9936   -1.7622 C   0  0  0  0  0
   -4.3056    8.3879   -2.8440 C   0  0  0  0  0
   -5.2033    9.1177   -3.6059 C   0  0  0  0  0
   -5.4718   10.4276   -3.2591 C   0  0  0  0  0
   -4.8998   11.0431   -2.2095 N   0  0  0  0  0
   -4.0071   10.3072   -1.4984 C   0  0  0  0  0
   -4.0970    7.0979   -3.1367 N   0  0  0  0  0
   -3.2595    6.3912   -2.3303 C   0  0  0  0  0
   -3.1979    4.9827   -2.5264 N   0  0  0  0  0
   -4.0899    4.3902   -3.5278 C   0  0  0  0  0
   -4.5223    2.9558   -3.4240 C   0  0  0  0  0
   -5.5159    4.0572   -3.1929 C   0  0  0  0  0
    0.4047   -0.8771    0.0220 C   0  0  0  0  0
   -0.0896   -1.7799    0.6880 O   0  0  0  0  0
   -0.1531    0.5430   -0.1176 C   0  0  0  0  0
   -1.3854    0.5868   -0.6876 F   0  0  0  0  0
   -0.2311    1.2098    1.0640 F   0  0  0  0  0
    0.6652    1.2934   -0.9199 F   0  0  0  0  0
    1.5605   -1.0719   -0.6872 O   0  0  0  0  0
    7.1696    2.8505   -3.5802 H   0  0  0  0  0
    5.6011    2.4476   -2.8537 H   0  0  0  0  0
    7.1029    2.2986   -1.8988 H   0  0  0  0  0
    3.9243    5.8945   -1.4668 H   0  0  0  0  0
    5.0804    2.8596    2.2861 H   0  0  0  0  0
    6.5814    3.0080    0.3267 H   0  0  0  0  0
    0.9953    4.6872    1.8104 H   0  0  0  0  0
    0.4161    7.1494    2.1939 H   0  0  0  0  0
   -0.8738    5.9535    2.2329 H   0  0  0  0  0
   -1.6914    7.8195    1.0726 H   0  0  0  0  0
   -0.2821    7.9446    0.0036 H   0  0  0  0  0
   -1.0081    4.8349   -1.9094 H   0  0  0  0  0
    0.1502    6.1243   -1.6602 H   0  0  0  0  0
   -0.6806    3.9356    0.3338 H   0  0  0  0  0
    0.7964    3.9212   -0.6267 H   0  0  0  0  0
   -5.6984    8.6571   -4.4529 H   0  0  0  0  0
   -6.1789   11.0256   -3.8263 H   0  0  0  0  0
   -3.5619   10.8232   -0.6524 H   0  0  0  0  0
   -3.2394    4.5704   -1.5951 H   0  0  0  0  0
   -3.8924    4.7644   -4.5308 H   0  0  0  0  0
   -4.1969    2.3772   -2.5686 H   0  0  0  0  0
   -4.6041    2.3866   -4.3428 H   0  0  0  0  0
   -6.2613    4.2524   -3.9547 H   0  0  0  0  0
   -5.8574    4.2433   -2.1822 H   0  0  0  0  0
    1.8342   -0.2673   -1.1809 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 48  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 27  1  0  0  0
 18 19  2  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 38  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717660

>  <PubChem CID>
127024447

>  <Formula>
C25H25F4N5O3S

>  <Molecular Weight>
551.561000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CSC1=CC(=C(C=C1)F)C(=O)C2CCN(CC2)C3=NC4=C(C=CN=C4)N=C3NC5CC5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CSC1=CC(=C(C=C1)F)C(=O)C2CCN(CC2)C3=NC4=C(C=CN=C4)N=C3NC5CC5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H24FN5OS.C2HF3O2/c1-31-16-4-5-18(24)17(12-16)21(30)14-7-10-29(11-8-14)23-22(26-15-2-3-15)27-19-6-9-25-13-20(19)28-23;3-2(4,5)1(6)7/h4-6,9,12-15H,2-3,7-8,10-11H2,1H3,(H,26,27);(H,6,7)

>  <InChI Key>
FICQYONYNHSKMT-UHFFFAOYSA-N

