
 CHEMBL3719318

 66 68  0  0  0  0  0  0  0  0999 V2000
    2.2593    2.6062    2.6693 C   0  0  0  0  0
    3.1066    1.5904    1.9121 C   0  0  0  0  0
    4.3680    2.2105    1.2788 C   0  0  0  0  0
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    4.4945    5.4070   -0.6908 C   0  0  0  0  0
    3.1736    5.5718   -1.2299 N   0  0  0  0  0
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    2.0415    5.4192   -5.5801 C   0  0  0  0  0
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    1.8045    2.7107   -8.7436 O   0  0  0  0  0
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    4.4040    5.4779   -5.8011 F   0  0  0  0  0
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   -0.6472   -0.8956    0.0284 O   0  0  0  0  0
   -0.8052    0.3860    2.1331 C   0  0  0  0  0
   -1.8945   -0.2441    2.6556 F   0  0  0  0  0
    0.2765   -0.1012    2.8048 F   0  0  0  0  0
   -0.9175    1.6968    2.4913 F   0  0  0  0  0
   -0.5920    1.3194   -0.1091 O   0  0  0  0  0
    1.7180    3.2653    1.9840 H   0  0  0  0  0
    2.8746    3.2224    3.3315 H   0  0  0  0  0
    1.5159    2.0922    3.2846 H   0  0  0  0  0
    2.4889    1.1045    1.1464 H   0  0  0  0  0
    3.4122    0.8089    2.6191 H   0  0  0  0  0
    4.9322    2.6966    2.0857 H   0  0  0  0  0
    4.6649    0.5498   -0.1084 H   0  0  0  0  0
    5.5222    0.3740    1.4335 H   0  0  0  0  0
    6.1317    1.4804    0.2009 H   0  0  0  0  0
    3.0976    3.6468    0.4437 H   0  0  0  0  0
    8.7233    4.1467    1.1622 H   0  0  0  0  0
    7.2598    8.2859   -0.8006 H   0  0  0  0  0
    2.8833    3.5191   -1.7997 H   0  0  0  0  0
    3.5842    4.5440   -3.0475 H   0  0  0  0  0
    1.2045    3.9173   -3.4513 H   0  0  0  0  0
    0.7208    4.6392   -1.9214 H   0  0  0  0  0
    0.2529    6.2673   -3.7314 H   0  0  0  0  0
    1.5904    8.1597   -2.8217 H   0  0  0  0  0
    0.8783    7.1429   -1.5605 H   0  0  0  0  0
    3.7618    7.1407   -2.5609 H   0  0  0  0  0
    3.1574    7.6843   -0.9775 H   0  0  0  0  0
    4.1406    3.8320   -7.7333 H   0  0  0  0  0
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   -0.1185    5.2413   -5.6017 H   0  0  0  0  0
    2.5210    1.9619  -10.5025 H   0  0  0  0  0
    3.7613    2.2078   -9.2695 H   0  0  0  0  0
    3.0477    3.6145  -10.1502 H   0  0  0  0  0
   -0.5173    1.0067   -1.0362 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
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  3  5  1  0  0  0
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  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3719318

>  <PubChem CID>
127024503

>  <Formula>
C24H28F4N6O4

>  <Molecular Weight>
540.520000

>  <IUPAC Name>
N-[(2S)-butan-2-yl]-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>
CCC(C)NC1=NC2=CN=NC=C2N=C1N3CCC(CC3)OC4=C(C=C(C=C4)OC)F.C(=O)(C(F)(F)F)O

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

>  <InChI Std. ID>
InChI=1S/C22H27FN6O2.C2HF3O2/c1-4-14(2)26-21-22(28-19-13-25-24-12-18(19)27-21)29-9-7-15(8-10-29)31-20-6-5-16(30-3)11-17(20)23;3-2(4,5)1(6)7/h5-6,11-15H,4,7-10H2,1-3H3,(H,26,27);(H,6,7)/t14-;/m0./s1

>  <InChI Key>
CVNCIBFASUYCCO-UQKRIMTDSA-N

