
 CHEMBL3704460

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.4692    0.5662   -1.3569 C   0  0  0  0  0
    1.5648    0.3142   -0.3178 C   0  0  0  0  0
    2.2891    1.5532   -0.0015 N   0  0  0  0  0
    1.4763    2.6492    0.6072 C   0  0  0  0  0
    1.3594    3.9788   -0.1582 C   0  0  0  0  0
    3.7487    1.6309   -0.1910 C   0  0  0  0  0
    4.3829    2.8795   -0.4812 C   0  0  0  0  0
    5.7489    2.9253   -0.6429 C   0  0  0  0  0
    6.5256    4.0042   -0.9068 N   0  0  0  0  0
    7.7776    3.5476   -0.9700 N   0  0  0  0  0
    7.7352    2.2143   -0.7280 C   0  0  0  0  0
    8.7429    1.4241   -0.6475 N   0  0  0  0  0
    6.4761    1.8272   -0.5365 N   0  0  0  0  0
    5.9804    0.6276   -0.2854 N   0  0  0  0  0
    4.6325    0.4615   -0.1152 C   0  0  0  0  0
    4.1759   -0.7989    0.1303 O   0  0  0  0  0
    5.0008   -1.9237    0.1273 C   0  0  0  0  0
    4.1827   -3.2007    0.3271 C   0  0  0  0  0
    8.9548    4.4001   -1.1721 C   0  0  0  0  0
    9.2808    5.1033    0.1289 C   0  0  0  0  0
    8.5983    4.8494    1.1132 O   0  0  0  0  0
   10.4405    6.0288    0.2867 C   0  0  0  0  0
   11.2075    6.4718   -0.8061 C   0  0  0  0  0
   12.3203    7.3033   -0.6095 C   0  0  0  0  0
   12.6694    7.7028    0.7018 C   0  0  0  0  0
   11.8950    7.2815    1.7988 C   0  0  0  0  0
   10.7935    6.4522    1.5789 C   0  0  0  0  0
   12.2968    7.6906    3.5219 S   0  0  0  0  0
   12.6925    8.0637    5.1440 F   0  0  0  0  0
   12.6925    8.0637    5.1440 F   0  0  0  0  0
   10.7672    8.4409    3.7214 F   0  0  0  0  0
   12.9488    9.2042    3.0408 F   0  0  0  0  0
   13.8279    6.9574    3.3277 F   0  0  0  0  0
   13.0365    7.6845   -1.7010 O   0  0  0  0  0
   14.2409    8.3578   -1.6773 C   0  0  0  0  0
   -0.2962    1.2892   -1.0156 H   0  0  0  0  0
   -0.0605   -0.3807   -1.5866 H   0  0  0  0  0
    0.9338    0.9602   -2.2828 H   0  0  0  0  0
    2.2017   -0.4471   -0.7849 H   0  0  0  0  0
    1.1281   -0.1304    0.6077 H   0  0  0  0  0
    1.7902    2.8502    1.6503 H   0  0  0  0  0
    0.4163    2.3230    0.6995 H   0  0  0  0  0
    1.0047    3.8141   -1.1981 H   0  0  0  0  0
    0.6496    4.6576    0.3542 H   0  0  0  0  0
    2.2404    4.6151   -0.0966 H   0  0  0  0  0
    3.8892    3.7895   -0.6225 H   0  0  0  0  0
    9.7105    1.7437   -0.7684 H   0  0  0  0  0
    5.7627   -1.8409    0.9346 H   0  0  0  0  0
    5.5404   -2.0144   -0.8450 H   0  0  0  0  0
    3.6188   -3.1666    1.2825 H   0  0  0  0  0
    4.8582   -4.0837    0.3456 H   0  0  0  0  0
    3.4664   -3.3464   -0.5092 H   0  0  0  0  0
    8.7751    5.1031   -2.0131 H   0  0  0  0  0
    9.8234    3.7786   -1.4692 H   0  0  0  0  0
   10.9580    6.1711   -1.8154 H   0  0  0  0  0
   13.5360    8.3260    0.8664 H   0  0  0  0  0
   10.2185    6.1154    2.4342 H   0  0  0  0  0
   14.5700    8.5397   -2.7213 H   0  0  0  0  0
   15.0112    7.7379   -1.1701 H   0  0  0  0  0
   14.1363    9.3385   -1.1681 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
 16 17  1  0  0  0
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 19 20  1  0  0  0
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 20 22  1  0  0  0
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 34 35  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704460

>  <PubChem CID>
58046026

>  <Formula>
C20H25F5N6O3S

>  <Molecular Weight>
524.511000

>  <IUPAC Name>
2-[7-(diethylamino)-6-ethoxy-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-[3-methoxy-5-(pentafluoro-$l^{6}-sulfanyl)phenyl]ethanone

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCN(CC)C1=CC2=NN(C(=N)N2N=C1OCC)CC(=O)C3=CC(=CC(=C3)S(F)(F)(F)(F)F)OC

>  <Isomeric SMILES>
CCN(CC)C1=CC2=NN(C(=N)N2N=C1OCC)CC(=O)C3=CC(=CC(=C3)S(F)(F)(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C20H25F5N6O3S/c1-5-29(6-2)16-11-18-27-30(20(26)31(18)28-19(16)34-7-3)12-17(32)13-8-14(33-4)10-15(9-13)35(21,22,23,24)25/h8-11,26H,5-7,12H2,1-4H3

>  <InChI Key>
AHMFKJAKYMDCSX-UHFFFAOYSA-N

