
 CHEMBL3717674

 63 65  0  0  0  0  0  0  0  0999 V2000
    3.0058    1.0802    2.5579 C   0  0  0  0  0
    3.3180    0.8703    1.0769 C   0  0  0  0  0
    2.1000    0.3008    0.3510 C   0  0  0  0  0
    3.6697    2.1482    0.4577 N   0  0  0  0  0
    5.0485    2.4636    0.4426 C   0  0  0  0  0
    5.9589    1.4635    0.4570 N   0  0  0  0  0
    7.2630    1.8072    0.4218 C   0  0  0  0  0
    8.2604    0.8561    0.4519 C   0  0  0  0  0
    9.5835    1.1352    0.4263 N   0  0  0  0  0
    9.9715    2.4220    0.3632 N   0  0  0  0  0
    9.0243    3.3859    0.3314 C   0  0  0  0  0
    7.6669    3.1449    0.3610 C   0  0  0  0  0
    6.7712    4.1531    0.3395 N   0  0  0  0  0
    5.4573    3.8282    0.3629 C   0  0  0  0  0
    4.4887    4.8638    0.4020 N   0  0  0  0  0
    3.7465    5.0119   -0.8651 C   0  0  0  0  0
    4.1438    6.2894   -1.5988 C   0  0  0  0  0
    3.9522    7.5552   -0.7384 C   0  0  0  0  0
    4.0199    7.2306    0.7634 C   0  0  0  0  0
    5.0176    6.1053    0.9904 C   0  0  0  0  0
    5.0030    8.4559   -1.1377 O   0  0  0  0  0
    5.0246    9.7087   -0.5931 C   0  0  0  0  0
    3.9041   10.4271   -0.1817 C   0  0  0  0  0
    4.0513   11.6978    0.3881 C   0  0  0  0  0
    5.3264   12.2384    0.5593 C   0  0  0  0  0
    6.4467   11.5292    0.1273 C   0  0  0  0  0
    6.2933   10.2737   -0.4602 C   0  0  0  0  0
    2.8836   12.2929    0.7821 O   0  0  0  0  0
    2.8972   13.7174    0.8038 C   0  0  0  0  0
   -1.6551   -0.8702    1.3696 C   0  0  0  0  0
   -2.6676   -0.5272    0.7724 O   0  0  0  0  0
   -1.1498   -0.2798    2.6912 C   0  0  0  0  0
   -0.9319    1.0598    2.6335 F   0  0  0  0  0
   -1.9914   -0.5078    3.7339 F   0  0  0  0  0
    0.0467   -0.8473    3.0349 F   0  0  0  0  0
   -0.8484   -1.8652    0.8835 O   0  0  0  0  0
    3.8623    1.5175    3.0830 H   0  0  0  0  0
    2.7607    0.1302    3.0436 H   0  0  0  0  0
    2.1542    1.7582    2.6939 H   0  0  0  0  0
    4.1139    0.1219    0.9868 H   0  0  0  0  0
    1.2436    0.9796    0.4020 H   0  0  0  0  0
    1.8069   -0.6591    0.7898 H   0  0  0  0  0
    2.3285    0.1290   -0.7072 H   0  0  0  0  0
    3.1940    2.9461    0.8837 H   0  0  0  0  0
    8.0143   -0.1989    0.5035 H   0  0  0  0  0
    9.4021    4.4013    0.2809 H   0  0  0  0  0
    2.6763    5.0506   -0.6264 H   0  0  0  0  0
    3.8821    4.1545   -1.5366 H   0  0  0  0  0
    5.1885    6.2068   -1.9270 H   0  0  0  0  0
    3.5539    6.3888   -2.5178 H   0  0  0  0  0
    2.9774    7.9913   -0.9864 H   0  0  0  0  0
    4.3185    8.0958    1.3623 H   0  0  0  0  0
    3.0280    6.9214    1.1154 H   0  0  0  0  0
    5.9844    6.4033    0.5652 H   0  0  0  0  0
    5.1564    5.9570    2.0682 H   0  0  0  0  0
    2.9020   10.0336   -0.3003 H   0  0  0  0  0
    5.4783   13.1992    1.0394 H   0  0  0  0  0
    7.4424   11.9466    0.2587 H   0  0  0  0  0
    7.1692    9.7188   -0.7894 H   0  0  0  0  0
    1.8732   14.0551    0.9843 H   0  0  0  0  0
    3.2193   14.1210   -0.1624 H   0  0  0  0  0
    3.5196   14.0973    1.6182 H   0  0  0  0  0
   -0.0780   -2.0403    1.4646 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
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 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
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 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 56  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  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 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717674

>  <PubChem CID>
90038724

>  <Formula>
C23H27F3N6O4

>  <Molecular Weight>
508.502000

>  <IUPAC Name>
3-[4-(3-methoxyphenoxy)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=CC(=CC=C4)OC.C(=O)(C(F)(F)F)O

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

>  <InChI Std. ID>
InChI=1S/C21H26N6O2.C2HF3O2/c1-14(2)24-20-21(26-19-13-23-22-12-18(19)25-20)27-9-7-15(8-10-27)29-17-6-4-5-16(11-17)28-3;3-2(4,5)1(6)7/h4-6,11-15H,7-10H2,1-3H3,(H,24,25);(H,6,7)

>  <InChI Key>
DEGNSJOMTRODCA-UHFFFAOYSA-N

