
 CHEMBL3717381

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.5479    4.6958    4.8496 C   0  0  0  0  0
    3.9026    5.0252    4.5636 O   0  0  0  0  0
    4.3271    4.7480    3.2958 C   0  0  0  0  0
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    3.5302    4.7675    2.1504 C   0  0  0  0  0
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    7.2125    4.3499   -0.8736 C   0  0  0  0  0
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    7.0825    3.5090   -3.2717 C   0  0  0  0  0
    7.2440    4.9096   -3.7064 N   0  0  0  0  0
    6.5398    5.8399   -2.8078 C   0  0  0  0  0
    7.1983    5.7773   -1.4324 C   0  0  0  0  0
    6.7872    5.0376   -5.0516 C   0  0  0  0  0
    5.5211    5.4455   -5.2945 N   0  0  0  0  0
    5.1538    5.5746   -6.5877 C   0  0  0  0  0
    3.8833    5.9843   -6.9293 C   0  0  0  0  0
    3.4439    6.1288   -8.2000 N   0  0  0  0  0
    4.2892    5.8553   -9.2114 N   0  0  0  0  0
    5.5483    5.4559   -8.9185 C   0  0  0  0  0
    6.0395    5.3037   -7.6395 C   0  0  0  0  0
    7.3145    4.9179   -7.4134 N   0  0  0  0  0
    7.6981    4.7957   -6.1213 C   0  0  0  0  0
    9.0321    4.4004   -5.8047 N   0  0  0  0  0
   10.0820    4.6958   -6.7845 C   0  0  0  0  0
   11.4087    3.9948   -6.6868 C   0  0  0  0  0
   10.4891    3.7078   -7.8378 C   0  0  0  0  0
    7.5246    3.7962    1.9086 F   0  0  0  0  0
   -0.1089    0.2378    0.9590 C   0  0  0  0  0
    0.1108   -0.7195    0.2262 O   0  0  0  0  0
   -0.8631    1.5212    0.5923 C   0  0  0  0  0
   -0.2647    2.1946   -0.4311 F   0  0  0  0  0
   -2.1412    1.2711    0.1907 F   0  0  0  0  0
   -0.9561    2.4093    1.6237 F   0  0  0  0  0
    0.3510    0.1951    2.2361 O   0  0  0  0  0
    2.4037    4.7987    5.9299 H   0  0  0  0  0
    2.3290    3.6570    4.5804 H   0  0  0  0  0
    1.8586    5.3863    4.3553 H   0  0  0  0  0
    6.3162    4.4283    4.0591 H   0  0  0  0  0
    3.4668    4.5162    0.0094 H   0  0  0  0  0
    2.4732    5.0097    2.1987 H   0  0  0  0  0
    7.9023    4.3242   -0.0310 H   0  0  0  0  0
    7.5780    2.3206   -1.5489 H   0  0  0  0  0
    8.8256    3.4876   -2.0138 H   0  0  0  0  0
    7.5666    2.8164   -3.9713 H   0  0  0  0  0
    6.0204    3.2344   -3.2179 H   0  0  0  0  0
    6.6256    6.8674   -3.1843 H   0  0  0  0  0
    5.4726    5.5961   -2.7226 H   0  0  0  0  0
    8.2319    6.1369   -1.5139 H   0  0  0  0  0
    6.6670    6.4517   -0.7515 H   0  0  0  0  0
    3.1541    6.2193   -6.1614 H   0  0  0  0  0
    6.1769    5.2534   -9.7789 H   0  0  0  0  0
    9.2042    4.7509   -4.8591 H   0  0  0  0  0
   10.1138    5.7488   -7.0573 H   0  0  0  0  0
   11.5307    3.2206   -5.9389 H   0  0  0  0  0
   12.3021    4.5766   -6.8794 H   0  0  0  0  0
   10.7551    4.0973   -8.8133 H   0  0  0  0  0
    9.9785    2.7532   -7.8624 H   0  0  0  0  0
    0.8019   -0.6739    2.3051 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  3  1  0  0  0
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  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
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 37 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717381

>  <PubChem CID>
127024291

>  <Formula>
C23H24F4N6O4

>  <Molecular Weight>
524.477000

>  <IUPAC Name>
N-cyclopropyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]pyrazino[2,3-d]pyridazin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
COC1=CC(=C(C=C1)OC2CCN(CC2)C3=NC4=CN=NC=C4N=C3NC5CC5)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)OC2CCN(CC2)C3=NC4=CN=NC=C4N=C3NC5CC5)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C21H23FN6O2.C2HF3O2/c1-29-15-4-5-19(16(22)10-15)30-14-6-8-28(9-7-14)21-20(25-13-2-3-13)26-17-11-23-24-12-18(17)27-21;3-2(4,5)1(6)7/h4-5,10-14H,2-3,6-9H2,1H3,(H,25,26);(H,6,7)

>  <InChI Key>
FUBLJJZAFRFLQH-UHFFFAOYSA-N

