
 CHEMBL3718978

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.2018    1.4391    2.8335 C   0  0  0  0  0
    2.0281    0.9809    1.6326 C   0  0  0  0  0
    1.3123   -0.1485    0.8937 C   0  0  0  0  0
    2.2254    2.1006    0.7064 N   0  0  0  0  0
    3.3560    2.9109    0.9440 C   0  0  0  0  0
    4.4081    2.3837    1.6128 N   0  0  0  0  0
    5.5140    3.1458    1.7505 C   0  0  0  0  0
    6.6490    2.6726    2.3731 C   0  0  0  0  0
    7.7856    3.3901    2.5357 N   0  0  0  0  0
    7.8287    4.6512    2.0688 N   0  0  0  0  0
    6.7381    5.1502    1.4463 C   0  0  0  0  0
    5.5668    4.4492    1.2552 C   0  0  0  0  0
    4.5264    4.9970    0.5983 N   0  0  0  0  0
    3.4282    4.2277    0.3967 C   0  0  0  0  0
    2.3598    4.7524   -0.4166 N   0  0  0  0  0
    2.5214    4.1535   -1.7627 C   0  0  0  0  0
    1.5013    4.7395   -2.7382 C   0  0  0  0  0
    1.6202    6.2630   -2.8092 C   0  0  0  0  0
    1.4174    6.8329   -1.4046 C   0  0  0  0  0
    2.4240    6.2347   -0.4244 C   0  0  0  0  0
    2.9406    6.5584   -3.2840 O   0  0  0  0  0
    3.1970    7.6843   -4.0050 C   0  0  0  0  0
    2.3290    8.3649   -4.8593 C   0  0  0  0  0
    2.7604    9.4740   -5.5882 C   0  0  0  0  0
    4.0766    9.9069   -5.4711 C   0  0  0  0  0
    4.9640    9.2363   -4.6341 C   0  0  0  0  0
    4.5237    8.1251   -3.9099 C   0  0  0  0  0
    4.6155   11.2659   -6.3770 Cl  0  0  0  0  0
    1.0684    7.9571   -5.0546 F   0  0  0  0  0
   -2.4813   -0.7677    1.8871 C   0  0  0  0  0
   -1.9857   -1.8718    1.7127 O   0  0  0  0  0
   -2.5971   -0.0395    3.2314 C   0  0  0  0  0
   -3.5136   -0.6020    4.0618 F   0  0  0  0  0
   -1.4243    0.0272    3.9123 F   0  0  0  0  0
   -3.0050    1.2518    3.0357 F   0  0  0  0  0
   -3.0105   -0.0545    0.8433 O   0  0  0  0  0
    1.6987    2.2558    3.3680 H   0  0  0  0  0
    1.0555    0.6158    3.5402 H   0  0  0  0  0
    0.2145    1.8001    2.5231 H   0  0  0  0  0
    2.9762    0.5630    1.9919 H   0  0  0  0  0
    0.3493    0.1798    0.4897 H   0  0  0  0  0
    1.1336   -0.9972    1.5633 H   0  0  0  0  0
    1.9217   -0.5063    0.0558 H   0  0  0  0  0
    1.4169    2.7162    0.6197 H   0  0  0  0  0
    6.6818    1.6635    2.7670 H   0  0  0  0  0
    6.8389    6.1667    1.0827 H   0  0  0  0  0
    2.3622    3.0697   -1.7308 H   0  0  0  0  0
    3.5378    4.3217   -2.1453 H   0  0  0  0  0
    1.6774    4.3086   -3.7309 H   0  0  0  0  0
    0.4862    4.4613   -2.4291 H   0  0  0  0  0
    0.8371    6.6283   -3.4733 H   0  0  0  0  0
    1.5444    7.9218   -1.4178 H   0  0  0  0  0
    0.3958    6.6241   -1.0641 H   0  0  0  0  0
    3.4188    6.6067   -0.7013 H   0  0  0  0  0
    2.1946    6.6095    0.5817 H   0  0  0  0  0
    2.0644    9.9749   -6.2540 H   0  0  0  0  0
    5.9977    9.5626   -4.5482 H   0  0  0  0  0
    5.2244    7.5941   -3.2681 H   0  0  0  0  0
   -3.3687    0.8159    1.1268 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  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 45  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 46  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 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 30 36  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718978

>  <PubChem CID>
127024301

>  <Formula>
C22H23ClF4N6O3

>  <Molecular Weight>
530.909000

>  <IUPAC Name>
3-[4-(4-chloro-2-fluorophenoxy)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)OC4=C(C=C(C=C4)Cl)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)Cl)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C20H22ClFN6O.C2HF3O2/c1-12(2)25-19-20(27-17-11-24-23-10-16(17)26-19)28-7-5-14(6-8-28)29-18-4-3-13(21)9-15(18)22;3-2(4,5)1(6)7/h3-4,9-12,14H,5-8H2,1-2H3,(H,25,26);(H,6,7)

>  <InChI Key>
FHMYGWQCNIPOTH-UHFFFAOYSA-N

