
 CHEMBL3956900

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.0187    1.1913   -2.4674 C   0  0  0  0  0
    2.0679    1.3377   -0.9447 C   0  0  0  0  0
    0.7132    0.9819   -0.3354 C   0  0  0  0  0
    3.0804    0.4392   -0.3853 N   0  0  0  0  0
    4.3951    0.9593   -0.3357 C   0  0  0  0  0
    4.5770    2.2948   -0.2133 N   0  0  0  0  0
    5.8532    2.7372   -0.1058 C   0  0  0  0  0
    6.9393    1.8663   -0.1649 C   0  0  0  0  0
    8.3485    2.3733   -0.0414 C   0  0  0  0  0
    8.4405    3.8434   -0.4295 C   0  0  0  0  0
    7.4412    4.6205    0.3013 N   0  0  0  0  0
    6.0488    4.2217    0.0826 C   0  0  0  0  0
    7.8305    5.7644    0.9759 C   0  0  0  0  0
    9.0027    6.1283    1.0452 O   0  0  0  0  0
    6.7498    6.5587    1.6664 C   0  0  0  0  0
    6.7793    0.5249   -0.2722 N   0  0  0  0  0
    5.5074    0.0626   -0.3297 C   0  0  0  0  0
    5.2795   -1.3522   -0.3871 N   0  0  0  0  0
    5.1138   -1.8311    1.0040 C   0  0  0  0  0
    4.8748   -3.3463    1.0092 C   0  0  0  0  0
    5.9941   -4.1008    0.2793 C   0  0  0  0  0
    6.1504   -3.5264   -1.1351 C   0  0  0  0  0
    6.4056   -2.0219   -1.0800 C   0  0  0  0  0
    7.1842   -4.1440   -1.7710 F   0  0  0  0  0
    7.2283   -3.9089    0.9899 O   0  0  0  0  0
    7.6305   -4.8066    1.9350 C   0  0  0  0  0
    7.3511   -6.1753    1.9900 C   0  0  0  0  0
    7.8789   -6.9763    3.0010 C   0  0  0  0  0
    8.7034   -6.4076    3.9609 C   0  0  0  0  0
    9.0114   -5.0541    3.9231 C   0  0  0  0  0
    8.4798   -4.2580    2.9067 C   0  0  0  0  0
    9.2181   -7.1757    4.9292 F   0  0  0  0  0
    6.6038   -6.7839    1.0598 F   0  0  0  0  0
    2.9929    1.4096   -2.9189 H   0  0  0  0  0
    1.2858    1.8803   -2.9003 H   0  0  0  0  0
    1.7400    0.1729   -2.7608 H   0  0  0  0  0
    2.2591    2.3878   -0.6938 H   0  0  0  0  0
    0.4342   -0.0554   -0.5508 H   0  0  0  0  0
   -0.0722    1.6380   -0.7280 H   0  0  0  0  0
    0.7380    1.1016    0.7529 H   0  0  0  0  0
    3.1366   -0.4602   -0.8646 H   0  0  0  0  0
    8.6662    2.2417    0.9998 H   0  0  0  0  0
    9.0168    1.7807   -0.6759 H   0  0  0  0  0
    9.4534    4.2106   -0.2373 H   0  0  0  0  0
    8.2414    3.9805   -1.5000 H   0  0  0  0  0
    5.7051    4.7420   -0.8190 H   0  0  0  0  0
    5.4277    4.5480    0.9212 H   0  0  0  0  0
    5.9750    6.8546    0.9559 H   0  0  0  0  0
    7.1856    7.4678    2.0919 H   0  0  0  0  0
    6.3202    5.9714    2.4836 H   0  0  0  0  0
    4.2505   -1.3492    1.4792 H   0  0  0  0  0
    5.9992   -1.5938    1.6099 H   0  0  0  0  0
    4.8052   -3.6879    2.0484 H   0  0  0  0  0
    3.9156   -3.5643    0.5239 H   0  0  0  0  0
    5.7285   -5.1514    0.1750 H   0  0  0  0  0
    5.2438   -3.7287   -1.7177 H   0  0  0  0  0
    7.3708   -1.8391   -0.5889 H   0  0  0  0  0
    6.4917   -1.6467   -2.1078 H   0  0  0  0  0
    7.6604   -8.0375    3.0274 H   0  0  0  0  0
    9.6679   -4.6289    4.6759 H   0  0  0  0  0
    8.7314   -3.1999    2.8668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  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 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 24  1  0  0  0
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 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3956900

>  <PubChem CID>
134154898

>  <Formula>
C23H28F3N5O2

>  <Molecular Weight>
463.505000

>  <IUPAC Name>
1-[2-[(3S)-4-(2,4-difluorophenoxy)-3-fluoropiperidin-1-yl]-3-(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>
9

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)C)N=C1N3CCC(C(C3)F)OC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)C)N=C1N3CCC([C@H](C3)F)OC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C23H28F3N5O2/c1-13(2)27-22-23(29-18-6-8-30(14(3)32)12-19(18)28-22)31-9-7-21(17(26)11-31)33-20-5-4-15(24)10-16(20)25/h4-5,10,13,17,21H,6-9,11-12H2,1-3H3,(H,27,28)/t17-,21?/m0/s1

>  <InChI Key>
BHUANKJWBGSZEU-PBVYKCSPSA-N

