
 CHEMBL3718107

 65 67  0  0  0  0  0  0  0  0999 V2000
    8.2557    1.9539   -2.4110 C   0  0  0  0  0
    8.3839    3.1264   -1.4343 C   0  0  0  0  0
    9.2231    4.2326   -2.0755 C   0  0  0  0  0
    7.0745    3.6855   -1.0900 N   0  0  0  0  0
    6.2292    2.8629   -0.3145 C   0  0  0  0  0
    6.7658    1.8403    0.3888 N   0  0  0  0  0
    5.9199    1.0543    1.0858 C   0  0  0  0  0
    6.3794   -0.0228    1.8127 C   0  0  0  0  0
    5.5844   -0.8635    2.5120 N   0  0  0  0  0
    4.2564   -0.6474    2.5128 N   0  0  0  0  0
    3.7667    0.4054    1.8191 C   0  0  0  0  0
    4.5406    1.2852    1.0919 C   0  0  0  0  0
    3.9904    2.3189    0.4178 N   0  0  0  0  0
    4.8290    3.1355   -0.2644 C   0  0  0  0  0
    4.2983    4.2719   -0.9565 N   0  0  0  0  0
    4.5209    5.4624   -0.1065 C   0  0  0  0  0
    3.9977    6.7129   -0.8161 C   0  0  0  0  0
    2.5189    6.5883   -1.2216 C   0  0  0  0  0
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    2.8855    4.0655   -1.3169 C   0  0  0  0  0
    1.5364    6.6017   -0.0275 C   0  0  0  0  0
    1.6121    7.8194    0.8589 C   0  0  0  0  0
    1.9644    7.6918    2.2074 C   0  0  0  0  0
    2.0023    8.7887    3.0654 C   0  0  0  0  0
    1.6815   10.0517    2.5777 C   0  0  0  0  0
    1.3534   10.2019    1.2274 C   0  0  0  0  0
    1.3065    9.0950    0.3735 C   0  0  0  0  0
    1.6805   11.2068    3.3102 O   0  0  0  0  0
    1.5066   11.0508    4.7150 C   0  0  0  0  0
    2.2801    6.4861    2.7031 F   0  0  0  0  0
   -0.9276    0.0648   -1.0730 C   0  0  0  0  0
   -1.4099   -0.5460   -0.1281 O   0  0  0  0  0
   -0.6972    1.5790   -1.1346 C   0  0  0  0  0
   -1.8459    2.3002   -1.0495 F   0  0  0  0  0
    0.1365    2.0368   -0.1640 F   0  0  0  0  0
   -0.1186    1.9253   -2.3262 F   0  0  0  0  0
   -0.5356   -0.5863   -2.2124 O   0  0  0  0  0
    7.6963    1.1190   -1.9772 H   0  0  0  0  0
    9.2442    1.5726   -2.6883 H   0  0  0  0  0
    7.7358    2.2542   -3.3273 H   0  0  0  0  0
    8.9114    2.7995   -0.5293 H   0  0  0  0  0
    8.7648    4.5942   -3.0031 H   0  0  0  0  0
   10.2283    3.8683   -2.3137 H   0  0  0  0  0
    9.3241    5.0883   -1.3996 H   0  0  0  0  0
    6.5334    4.0033   -1.8949 H   0  0  0  0  0
    7.4386   -0.2526    1.8501 H   0  0  0  0  0
    2.6898    0.5252    1.8660 H   0  0  0  0  0
    5.5894    5.6139    0.0885 H   0  0  0  0  0
    4.0248    5.3474    0.8658 H   0  0  0  0  0
    4.1599    7.5936   -0.1854 H   0  0  0  0  0
    4.5927    6.8749   -1.7253 H   0  0  0  0  0
    2.2756    7.4394   -1.8712 H   0  0  0  0  0
    1.2933    5.1472   -2.3052 H   0  0  0  0  0
    2.8895    5.4149   -2.9981 H   0  0  0  0  0
    2.2618    3.8635   -0.4379 H   0  0  0  0  0
    2.7985    3.2019   -1.9885 H   0  0  0  0  0
    1.6662    5.7037    0.5854 H   0  0  0  0  0
    0.5087    6.5382   -0.4107 H   0  0  0  0  0
    2.2944    8.6185    4.0944 H   0  0  0  0  0
    1.1144   11.1905    0.8411 H   0  0  0  0  0
    1.0222    9.2398   -0.6660 H   0  0  0  0  0
    1.3818   12.0478    5.1484 H   0  0  0  0  0
    2.3892   10.5976    5.1770 H   0  0  0  0  0
    0.6032   10.4728    4.9392 H   0  0  0  0  0
   -0.1637    0.0250   -2.8861 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
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 28 29  1  0  0  0
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 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718107

>  <PubChem CID>
127024565

>  <Formula>
C24H28F4N6O3

>  <Molecular Weight>
524.521000

>  <IUPAC Name>
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-1-yl]-N-propan-2-ylpyrazino[2,3-d]pyridazin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)NC1=NC2=CN=NC=C2N=C1N3CCC(CC3)CC4=C(C=C(C=C4)OC)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)NC1=NC2=CN=NC=C2N=C1N3CCC(CC3)CC4=C(C=C(C=C4)OC)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C22H27FN6O.C2HF3O2/c1-14(2)26-21-22(28-20-13-25-24-12-19(20)27-21)29-8-6-15(7-9-29)10-16-4-5-17(30-3)11-18(16)23;3-2(4,5)1(6)7/h4-5,11-15H,6-10H2,1-3H3,(H,26,27);(H,6,7)

>  <InChI Key>
HBLOMXJYRARWKP-UHFFFAOYSA-N

