
 CHEMBL3938087

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.0521   -0.1930   -2.1500 C   0  0  0  0  0
    2.0502    0.6324   -1.3348 C   0  0  0  0  0
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    6.9072    1.5672   -0.7929 C   0  0  0  0  0
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    8.3031    3.6499   -0.8396 N   0  0  0  0  0
    7.1201    4.3630   -0.3538 C   0  0  0  0  0
    5.8473    3.8300   -1.0048 C   0  0  0  0  0
    9.5590    4.2234   -1.0100 C   0  0  0  0  0
   10.5765    3.5532   -1.1791 O   0  0  0  0  0
    9.6312    5.7296   -0.9899 C   0  0  0  0  0
    6.8526    0.2177   -0.7333 N   0  0  0  0  0
    5.6311   -0.3635   -0.7703 C   0  0  0  0  0
    5.5517   -1.7818   -0.7193 N   0  0  0  0  0
    5.0176   -2.2504    0.5749 C   0  0  0  0  0
    6.1147   -2.8871    1.4219 C   0  0  0  0  0
    6.7643   -4.0885    0.7113 C   0  0  0  0  0
    6.7836   -3.9015   -0.8130 C   0  0  0  0  0
    6.7993   -2.4229   -1.1710 C   0  0  0  0  0
    8.0967   -4.1799    1.2410 O   0  0  0  0  0
    8.7388   -5.3856    1.2569 C   0  0  0  0  0
    8.4016   -6.5398    0.5429 C   0  0  0  0  0
    9.1856   -7.6882    0.6209 C   0  0  0  0  0
   10.3111   -7.6885    1.4318 C   0  0  0  0  0
   10.6662   -6.5603    2.1605 C   0  0  0  0  0
    9.8826   -5.4083    2.0662 C   0  0  0  0  0
   11.0678   -8.7903    1.5101 F   0  0  0  0  0
    7.3268   -6.5821   -0.2566 F   0  0  0  0  0
    1.5095   -0.5386   -3.0838 H   0  0  0  0  0
    0.1725    0.4061   -2.4102 H   0  0  0  0  0
    0.7138   -1.0769   -1.5985 H   0  0  0  0  0
    2.3498    1.4773   -1.9670 H   0  0  0  0  0
    1.0210    0.3255    0.5611 H   0  0  0  0  0
    0.5195    1.7863   -0.3089 H   0  0  0  0  0
    2.0722    1.7447    0.5405 H   0  0  0  0  0
    3.3250   -1.0191   -1.5781 H   0  0  0  0  0
    8.7220    1.9397    0.2471 H   0  0  0  0  0
    8.9062    1.7603   -1.5070 H   0  0  0  0  0
    7.1955    5.4357   -0.5461 H   0  0  0  0  0
    7.0877    4.2295    0.7348 H   0  0  0  0  0
    5.8434    4.0809   -2.0729 H   0  0  0  0  0
    4.9711    4.3021   -0.5467 H   0  0  0  0  0
    8.9687    6.1558   -1.7480 H   0  0  0  0  0
   10.6524    6.0463   -1.2214 H   0  0  0  0  0
    9.3744    6.1076    0.0031 H   0  0  0  0  0
    4.2362   -2.9935    0.3732 H   0  0  0  0  0
    4.5410   -1.4507    1.1561 H   0  0  0  0  0
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    8.9223   -8.5700    0.0484 H   0  0  0  0  0
   11.5493   -6.5812    2.7918 H   0  0  0  0  0
   10.1632   -4.5200    2.6285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3938087

>  <PubChem CID>
118159235

>  <Formula>
C23H29F2N5O2

>  <Molecular Weight>
445.515000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CN(CC2)C(=O)C)N=C1N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CN(CC2)C(=O)C)N=C1N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C23H29F2N5O2/c1-14(2)26-22-23(28-20-13-30(15(3)31)11-8-19(20)27-22)29-9-6-17(7-10-29)32-21-5-4-16(24)12-18(21)25/h4-5,12,14,17H,6-11,13H2,1-3H3,(H,26,27)

>  <InChI Key>
GONMCTNGCPLRCY-UHFFFAOYSA-N

