
 CHEMBL3892898

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.1307    0.1129    0.0981 C   0  0  0  0  0
    3.5319    0.1262   -0.5102 C   0  0  0  0  0
    4.2947    1.3275    0.0813 C   0  0  0  0  0
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    7.6076    0.3123   -1.3382 N   0  0  0  0  0
    8.1788    1.5272   -1.5219 C   0  0  0  0  0
    7.4416    2.7186   -1.2461 C   0  0  0  0  0
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    8.5325    4.3752   -2.7018 C   0  0  0  0  0
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    6.7296    3.6551   -4.0905 F   0  0  0  0  0
    6.7045    5.7176   -3.3833 F   0  0  0  0  0
    9.5245    1.5549   -1.9371 N   0  0  0  0  0
   10.4255    1.9705   -0.8662 C   0  0  0  0  0
   11.7477    2.4361   -1.4805 C   0  0  0  0  0
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    9.9505    0.3721   -2.6942 C   0  0  0  0  0
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   12.7798    3.1576   -4.4289 C   0  0  0  0  0
   12.3121    4.3628   -4.9673 C   0  0  0  0  0
   13.1812    5.2756   -5.5545 C   0  0  0  0  0
   14.5334    4.9707   -5.6112 C   0  0  0  0  0
   15.0203    3.7699   -5.1043 C   0  0  0  0  0
   14.1400    2.8531   -4.5234 C   0  0  0  0  0
   15.3836    5.8386   -6.1742 F   0  0  0  0  0
   11.0038    4.6621   -4.9131 F   0  0  0  0  0
    1.4649   -0.5593   -0.4506 H   0  0  0  0  0
    1.6706    1.1059    0.0488 H   0  0  0  0  0
    2.1512   -0.1977    1.1485 H   0  0  0  0  0
    3.4499    0.2541   -1.5974 H   0  0  0  0  0
    4.4042    1.2189    1.1681 H   0  0  0  0  0
    3.7425    2.2560   -0.1070 H   0  0  0  0  0
    5.9380   -1.6686   -1.4933 H   0  0  0  0  0
    6.3066   -1.5424    0.2390 H   0  0  0  0  0
    2.5224   -1.8439   -2.4764 H   0  0  0  0  0
    2.8804   -3.5881   -2.5685 H   0  0  0  0  0
    4.1947   -2.4108   -2.8214 H   0  0  0  0  0
    7.1292    4.6194   -1.1822 H   0  0  0  0  0
    9.2178    3.6140   -3.0742 H   0  0  0  0  0
    9.1368    5.2715   -2.5194 H   0  0  0  0  0
    8.0267    5.0367   -4.7162 H   0  0  0  0  0
   10.6026    1.1309   -0.1805 H   0  0  0  0  0
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    9.5551    0.4561   -3.7141 H   0  0  0  0  0
    9.5730   -0.5689   -2.2755 H   0  0  0  0  0
   12.8096    6.2062   -5.9657 H   0  0  0  0  0
   16.0809    3.5473   -5.1787 H   0  0  0  0  0
   14.5363    1.9016   -4.1843 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  7  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
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 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3892898

>  <PubChem CID>
118159264

>  <Formula>
C22H27F4N5O3S

>  <Molecular Weight>
517.544000

>  <IUPAC Name>
N-(2,2-difluoroethyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1CC2=C(CN1S(=O)(=O)C)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC1CC2=C(CN1S(=O)(=O)C)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C22H27F4N5O3S/c1-13-9-17-18(12-31(13)35(2,32)33)29-22(21(28-17)27-11-20(25)26)30-7-5-15(6-8-30)34-19-4-3-14(23)10-16(19)24/h3-4,10,13,15,20H,5-9,11-12H2,1-2H3,(H,27,28)

>  <InChI Key>
BNECLYPVBLBWJE-UHFFFAOYSA-N

