
 CHEMBL3718345

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.5440    2.1917    2.4878 C   0  0  0  0  0
    3.5271    1.5664    1.4984 C   0  0  0  0  0
    2.9828    0.2460    0.9602 C   0  0  0  0  0
    3.7329    2.5023    0.3838 N   0  0  0  0  0
    5.0866    2.6990    0.0085 C   0  0  0  0  0
    5.9996    1.7602    0.3596 N   0  0  0  0  0
    7.3010    2.0480    0.1577 C   0  0  0  0  0
    8.3029    1.1859    0.5541 C   0  0  0  0  0
    9.6245    1.4452    0.4320 N   0  0  0  0  0
   10.0061    2.6150   -0.1110 N   0  0  0  0  0
    9.0523    3.4798   -0.5277 C   0  0  0  0  0
    7.6965    3.2505   -0.4261 C   0  0  0  0  0
    6.7908    4.1554   -0.8549 N   0  0  0  0  0
    5.4717    3.8902   -0.6801 C   0  0  0  0  0
    4.5494    4.8777   -1.0729 N   0  0  0  0  0
    3.3479    4.4755   -1.8155 C   0  0  0  0  0
    3.2831    5.0651   -3.2264 C   0  0  0  0  0
    3.6273    6.5581   -3.3210 C   0  0  0  0  0
    4.1191    7.1169   -1.9862 C   0  0  0  0  0
    5.1574    6.1731   -1.3980 C   0  0  0  0  0
    4.6988    6.7480   -4.2617 O   0  0  0  0  0
    4.4607    6.7116   -5.6043 C   0  0  0  0  0
    5.6009    6.6386   -6.4154 C   0  0  0  0  0
    5.5127    6.6295   -7.8054 C   0  0  0  0  0
    4.2607    6.7016   -8.4119 C   0  0  0  0  0
    3.1115    6.7674   -7.6152 C   0  0  0  0  0
    3.2090    6.7686   -6.2160 C   0  0  0  0  0
    4.1503    6.7175   -9.8414 C   0  0  0  0  0
    4.0539    6.7350  -10.9970 N   0  0  0  0  0
    6.8198    6.5732   -5.8557 F   0  0  0  0  0
   -0.9874    0.0943   -0.2943 C   0  0  0  0  0
   -1.1572   -1.0475    0.1231 O   0  0  0  0  0
   -1.2787    1.3960    0.4583 C   0  0  0  0  0
   -2.6090    1.5614    0.7056 F   0  0  0  0  0
   -0.6584    1.4387    1.6716 F   0  0  0  0  0
   -0.8755    2.5141   -0.2117 F   0  0  0  0  0
   -0.5021    0.2593   -1.5507 O   0  0  0  0  0
    2.9515    3.1273    2.8902 H   0  0  0  0  0
    2.3542    1.5186    3.3293 H   0  0  0  0  0
    1.5896    2.4292    2.0084 H   0  0  0  0  0
    4.4457    1.3691    2.0639 H   0  0  0  0  0
    2.0344    0.3903    0.4317 H   0  0  0  0  0
    2.8105   -0.4631    1.7776 H   0  0  0  0  0
    3.6862   -0.2145    0.2590 H   0  0  0  0  0
    3.3829    3.4363    0.6012 H   0  0  0  0  0
    8.0615    0.2331    1.0119 H   0  0  0  0  0
    9.4250    4.4050   -0.9532 H   0  0  0  0  0
    2.4743    4.8178   -1.2457 H   0  0  0  0  0
    3.2488    3.3893   -1.9152 H   0  0  0  0  0
    3.9323    4.4756   -3.8848 H   0  0  0  0  0
    2.2609    4.9203   -3.6044 H   0  0  0  0  0
    2.7568    7.1558   -3.6131 H   0  0  0  0  0
    4.5742    8.1035   -2.1347 H   0  0  0  0  0
    3.2788    7.2385   -1.2922 H   0  0  0  0  0
    5.9845    6.0679   -2.1118 H   0  0  0  0  0
    5.5608    6.6205   -0.4809 H   0  0  0  0  0
    6.4269    6.5716   -8.3924 H   0  0  0  0  0
    2.1268    6.8269   -8.0780 H   0  0  0  0  0
    2.2904    6.8302   -5.6426 H   0  0  0  0  0
   -0.3614   -0.6531   -1.8833 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  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 46  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
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 17 18  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 30  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 28 29  3  0  0  0
 31 37  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718345

>  <PubChem CID>
127024253

>  <Formula>
C23H23F4N7O3

>  <Molecular Weight>
521.477000

>  <IUPAC Name>
3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)NC1=NC2=CN=NC=C2N=C1N3CCC(CC3)OC4=C(C=C(C=C4)C#N)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)NC1=NC2=CN=NC=C2N=C1N3CCC(CC3)OC4=C(C=C(C=C4)C#N)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C21H22FN7O.C2HF3O2/c1-13(2)26-20-21(28-18-12-25-24-11-17(18)27-20)29-7-5-15(6-8-29)30-19-4-3-14(10-23)9-16(19)22;3-2(4,5)1(6)7/h3-4,9,11-13,15H,5-8H2,1-2H3,(H,26,27);(H,6,7)

>  <InChI Key>
HCKQLTGISDMWHB-UHFFFAOYSA-N

