
 CHEMBL3714886

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.6718    3.2770    3.3676 C   0  0  0  0  0
    2.0589    2.3827    2.6155 S   0  0  0  0  0
    2.8958    3.7594    1.8587 C   0  0  0  0  0
    2.6374    4.0876    0.5297 C   0  0  0  0  0
    3.3047    5.1603   -0.0561 C   0  0  0  0  0
    4.2447    5.9145    0.6533 C   0  0  0  0  0
    4.4907    5.5925    1.9872 C   0  0  0  0  0
    3.8253    4.5124    2.5834 C   0  0  0  0  0
    4.7929    6.9737   -0.0129 O   0  0  0  0  0
    6.1539    7.3334    0.2661 C   0  0  0  0  0
    7.1104    6.5072   -0.6006 C   0  0  0  0  0
    6.9700    6.8491   -2.0855 C   0  0  0  0  0
    7.1754    8.3018   -2.2709 N   0  0  0  0  0
    6.1688    9.0971   -1.5431 C   0  0  0  0  0
    6.3061    8.8260   -0.0459 C   0  0  0  0  0
    7.1629    8.6021   -3.6685 C   0  0  0  0  0
    6.0566    9.1565   -4.2190 N   0  0  0  0  0
    6.0815    9.4195   -5.5437 C   0  0  0  0  0
    4.9955    9.9774   -6.1851 C   0  0  0  0  0
    4.9549   10.2676   -7.5056 N   0  0  0  0  0
    6.0359    9.9999   -8.2600 N   0  0  0  0  0
    7.1220    9.4503   -7.6695 C   0  0  0  0  0
    7.2056    9.1404   -6.3282 C   0  0  0  0  0
    8.3232    8.6007   -5.7968 N   0  0  0  0  0
    8.3185    8.3494   -4.4654 C   0  0  0  0  0
    9.4798    7.8062   -3.8463 N   0  0  0  0  0
   10.7107    7.6661   -4.6256 C   0  0  0  0  0
   11.9928    7.2508   -3.9585 C   0  0  0  0  0
   11.2826    6.2974   -4.8722 C   0  0  0  0  0
    3.0346    5.4580   -1.3364 F   0  0  0  0  0
   -0.7345   -0.4318    0.0030 C   0  0  0  0  0
   -1.2587   -1.3897    0.5635 O   0  0  0  0  0
   -1.1305    1.0362    0.1882 C   0  0  0  0  0
   -2.3728    1.3141   -0.2904 F   0  0  0  0  0
   -1.1031    1.4500    1.4822 F   0  0  0  0  0
   -0.2708    1.8523   -0.4968 F   0  0  0  0  0
    0.2819   -0.6090   -0.8967 O   0  0  0  0  0
    0.0905    3.7965    2.6006 H   0  0  0  0  0
    1.0331    4.0022    4.1019 H   0  0  0  0  0
    0.0174    2.5636    3.8758 H   0  0  0  0  0
    1.9204    3.5280   -0.0616 H   0  0  0  0  0
    5.1665    6.1751    2.6034 H   0  0  0  0  0
    4.0336    4.2718    3.6245 H   0  0  0  0  0
    6.4042    7.1959    1.3215 H   0  0  0  0  0
    6.9222    5.4364   -0.4639 H   0  0  0  0  0
    8.1420    6.7041   -0.2820 H   0  0  0  0  0
    7.7146    6.2628   -2.6362 H   0  0  0  0  0
    5.9798    6.5461   -2.4520 H   0  0  0  0  0
    6.3367   10.1680   -1.7147 H   0  0  0  0  0
    5.1481    8.8562   -1.8697 H   0  0  0  0  0
    7.2874    9.1726    0.3006 H   0  0  0  0  0
    5.5405    9.4001    0.4892 H   0  0  0  0  0
    4.0923   10.2162   -5.6343 H   0  0  0  0  0
    7.9592    9.2616   -8.3324 H   0  0  0  0  0
    9.5546    8.2435   -2.9277 H   0  0  0  0  0
   10.8184    8.4051   -5.4174 H   0  0  0  0  0
   11.9793    7.0428   -2.8961 H   0  0  0  0  0
   12.9129    7.7003   -4.3140 H   0  0  0  0  0
   10.7794    5.4474   -4.4269 H   0  0  0  0  0
   11.7121    6.1006   -5.8469 H   0  0  0  0  0
    0.6110    0.2422   -1.2620 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 29 59  1  0  0  0
 29 60  1  0  0  0
 31 37  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
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 33 35  1  0  0  0
 33 34  1  0  0  0
 37 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714886

>  <PubChem CID>
127024401

>  <Formula>
C23H24F4N6O3S

>  <Molecular Weight>
540.538000

>  <IUPAC Name>
N-cyclopropyl-3-[4-(2-fluoro-4-methylsulfanylphenoxy)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>
CSC1=CC(=C(C=C1)OC2CCN(CC2)C3=NC4=CN=NC=C4N=C3NC5CC5)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CSC1=CC(=C(C=C1)OC2CCN(CC2)C3=NC4=CN=NC=C4N=C3NC5CC5)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C21H23FN6OS.C2HF3O2/c1-30-15-4-5-19(16(22)10-15)29-14-6-8-28(9-7-14)21-20(25-13-2-3-13)26-17-11-23-24-12-18(17)27-21;3-2(4,5)1(6)7/h4-5,10-14H,2-3,6-9H2,1H3,(H,25,26);(H,6,7)

>  <InChI Key>
BOCHUJULTYMMJP-UHFFFAOYSA-N

