
 CHEMBL3715701

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.2767   -1.2520    2.0839 C   0  0  0  0  0
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    5.3042    1.0241    1.7771 N   0  0  0  0  0
    4.1342    0.9732    2.4571 C   0  0  0  0  0
    3.5692    2.1929    2.9585 N   0  0  0  0  0
    2.5334    2.6680    2.0203 C   0  0  0  0  0
    1.8976    3.9418    2.5798 C   0  0  0  0  0
    2.9497    5.0344    2.7933 C   0  0  0  0  0
    4.0532    4.4930    3.7117 C   0  0  0  0  0
    4.6420    3.1972    3.1534 C   0  0  0  0  0
    3.5777    5.3903    1.5563 O   0  0  0  0  0
    3.0524    6.3710    0.7634 C   0  0  0  0  0
    1.7645    6.8969    0.8915 C   0  0  0  0  0
    1.3065    7.8748    0.0012 C   0  0  0  0  0
    2.1321    8.3422   -1.0190 C   0  0  0  0  0
    3.4196    7.8290   -1.1557 C   0  0  0  0  0
    3.8745    6.8453   -0.2734 C   0  0  0  0  0
    5.4807    6.2400   -0.4955 Cl  0  0  0  0  0
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   -2.3477   -0.7380   -4.6683 F   0  0  0  0  0
   -0.3511   -1.0048   -5.5059 F   0  0  0  0  0
    0.2952   -2.5705   -3.6083 O   0  0  0  0  0
    0.0544   -2.1220    1.4763 H   0  0  0  0  0
    0.2121   -0.3120    1.5507 H   0  0  0  0  0
   -0.6218   -2.1614    3.9031 H   0  0  0  0  0
   -0.4581   -0.3510    3.9829 H   0  0  0  0  0
    1.7675   -2.3909    3.2703 H   0  0  0  0  0
    1.9348    0.6127    3.5835 H   0  0  0  0  0
    7.5497    0.7376    0.4230 H   0  0  0  0  0
    7.3731   -3.3434   -0.0999 H   0  0  0  0  0
    5.1946   -3.4701    1.1120 H   0  0  0  0  0
    1.7370    1.9255    1.8974 H   0  0  0  0  0
    2.9560    2.8581    1.0249 H   0  0  0  0  0
    1.1199    4.2738    1.8861 H   0  0  0  0  0
    1.4094    3.7215    3.5377 H   0  0  0  0  0
    2.5159    5.9177    3.2771 H   0  0  0  0  0
    4.8590    5.2319    3.8025 H   0  0  0  0  0
    3.6478    4.3154    4.7150 H   0  0  0  0  0
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    5.3844    2.8176    3.8674 H   0  0  0  0  0
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    4.0644    8.1949   -1.9503 H   0  0  0  0  0
    0.7803   -1.9392   -4.1854 H   0  0  0  0  0
  1  3  1  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  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
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  8 13  1  0  0  0
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 35 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715701

>  <PubChem CID>
127024464

>  <Formula>
C23H23ClF3N5O3

>  <Molecular Weight>
509.914000

>  <IUPAC Name>
3-[4-(2-chlorophenoxy)piperidin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)OC5=CC=CC=C5Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)OC5=CC=CC=C5Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C21H22ClN5O.C2HF3O2/c22-16-3-1-2-4-19(16)28-15-8-11-27(12-9-15)21-20(24-14-5-6-14)25-17-7-10-23-13-18(17)26-21;3-2(4,5)1(6)7/h1-4,7,10,13-15H,5-6,8-9,11-12H2,(H,24,25);(H,6,7)

>  <InChI Key>
GYFJKWNMKOYRJN-UHFFFAOYSA-N

