
 CHEMBL3940900

 62 65  0  0  0  0  0  0  0  0999 V2000
    6.7128    0.3807    1.6676 C   0  0  0  0  0
    6.8760    0.3475    0.2520 O   0  0  0  0  0
    5.6263    0.3788   -0.4284 C   0  0  0  0  0
    4.8153    1.6610   -0.2073 C   0  0  0  0  0
    3.7254    1.6065    0.3733 O   0  0  0  0  0
    5.3539    2.8645   -0.6445 N   0  0  0  0  0
    6.6949    3.0125   -1.2115 C   0  0  0  0  0
    6.7066    4.0816   -2.2998 C   0  0  0  0  0
    6.0994    5.3642   -1.8136 C   0  0  0  0  0
    5.1656    5.3618   -0.7854 C   0  0  0  0  0
    4.7260    4.0803   -0.1283 C   0  0  0  0  0
    4.6142    6.5111   -0.3258 N   0  0  0  0  0
    4.9724    7.6723   -0.9272 C   0  0  0  0  0
    5.8674    7.6506   -2.0433 C   0  0  0  0  0
    6.4534    6.5013   -2.4590 N   0  0  0  0  0
    6.1584    8.8391   -2.7451 N   0  0  0  0  0
    6.9307    8.6771   -3.9860 C   0  0  0  0  0
    6.1949    7.9576   -5.1183 C   0  0  0  0  0
    5.1004    8.6828   -5.4802 F   0  0  0  0  0
    6.9965    7.9115   -6.2175 F   0  0  0  0  0
    4.3856    8.8905   -0.4704 N   0  0  0  0  0
    5.4029    9.7871    0.1130 C   0  0  0  0  0
    4.7523   11.1345    0.4393 C   0  0  0  0  0
    3.5633   10.9708    1.3950 C   0  0  0  0  0
    2.5818    9.9424    0.8260 C   0  0  0  0  0
    3.2751    8.6314    0.4667 C   0  0  0  0  0
    4.0967   10.5293    2.6539 O   0  0  0  0  0
    3.5898   11.0815    3.7959 C   0  0  0  0  0
    2.2667   11.4806    4.0108 C   0  0  0  0  0
    1.8536   11.9603    5.2497 C   0  0  0  0  0
    2.7749   12.0513    6.2832 C   0  0  0  0  0
    4.0987   11.6679    6.0960 C   0  0  0  0  0
    4.5015   11.1737    4.8550 C   0  0  0  0  0
    2.3835   12.5079    7.4793 F   0  0  0  0  0
    1.3468   11.3943    3.0403 F   0  0  0  0  0
    7.6942    0.2423    2.1286 H   0  0  0  0  0
    6.0507   -0.4232    2.0031 H   0  0  0  0  0
    6.3208    1.3511    1.9873 H   0  0  0  0  0
    5.0212   -0.4834   -0.1234 H   0  0  0  0  0
    5.8092    0.2607   -1.5023 H   0  0  0  0  0
    7.0516    2.0752   -1.6414 H   0  0  0  0  0
    7.3694    3.2789   -0.3878 H   0  0  0  0  0
    6.1253    3.7380   -3.1643 H   0  0  0  0  0
    7.7351    4.2557   -2.6347 H   0  0  0  0  0
    4.9688    4.1363    0.9413 H   0  0  0  0  0
    3.6376    3.9884   -0.2211 H   0  0  0  0  0
    5.2750    9.3348   -2.8797 H   0  0  0  0  0
    7.8928    8.1896   -3.7854 H   0  0  0  0  0
    7.1816    9.6846   -4.3381 H   0  0  0  0  0
    5.8751    6.9412   -4.8812 H   0  0  0  0  0
    6.2339    9.9824   -0.5708 H   0  0  0  0  0
    5.8335    9.3410    1.0197 H   0  0  0  0  0
    5.5066   11.7901    0.8902 H   0  0  0  0  0
    4.4104   11.6085   -0.4894 H   0  0  0  0  0
    3.0803   11.9507    1.4942 H   0  0  0  0  0
    1.7896    9.7157    1.5459 H   0  0  0  0  0
    2.1049   10.3589   -0.0697 H   0  0  0  0  0
    3.6339    8.1452    1.3845 H   0  0  0  0  0
    2.5275    7.9751    0.0024 H   0  0  0  0  0
    0.8212   12.2508    5.4091 H   0  0  0  0  0
    4.8031   11.7477    6.9178 H   0  0  0  0  0
    5.5335   10.8603    4.7079 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
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
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 26 58  1  0  0  0
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 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  2  0  0  0
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 31 34  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3940900

>  <PubChem CID>
118159408

>  <Formula>
C23H27F4N5O3

>  <Molecular Weight>
497.495000

>  <IUPAC Name>
1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-methoxyethanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COCC(=O)N1CCC2=C(C1)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
COCC(=O)N1CCC2=C(C1)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C23H27F4N5O3/c1-34-13-21(33)32-9-6-17-18(12-32)30-23(22(29-17)28-11-20(26)27)31-7-4-15(5-8-31)35-19-3-2-14(24)10-16(19)25/h2-3,10,15,20H,4-9,11-13H2,1H3,(H,28,29)

>  <InChI Key>
GDLRFXBQKYAJKF-UHFFFAOYSA-N

