
 CHEMBL3945233

 61 64  0  0  0  0  0  0  0  0999 V2000
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    3.3120    1.1942    0.1911 C   0  0  0  0  0
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    2.1417   -1.2203    2.1696 O   0  0  0  0  0
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    7.0102    0.3460    0.3240 N   0  0  0  0  0
    7.5229    1.6032    0.4462 C   0  0  0  0  0
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    7.1110    4.0318    0.7859 N   0  0  0  0  0
    6.0632    5.0088    1.1547 C   0  0  0  0  0
    5.3290    5.6500   -0.0302 C   0  0  0  0  0
    4.3058    4.8900   -0.4887 F   0  0  0  0  0
    4.7583    6.8161    0.3911 F   0  0  0  0  0
    8.9293    1.7460    0.5549 N   0  0  0  0  0
    9.6717    0.4825    0.5958 C   0  0  0  0  0
   11.1072    0.7205    1.0783 C   0  0  0  0  0
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    9.5182    2.8162   -0.2701 C   0  0  0  0  0
   11.9350    2.9671    1.3931 O   0  0  0  0  0
   13.1838    3.3149    1.8214 C   0  0  0  0  0
   14.3423    2.5324    1.7950 C   0  0  0  0  0
   15.5601    3.0390    2.2455 C   0  0  0  0  0
   15.6130    4.3280    2.7571 C   0  0  0  0  0
   14.4682    5.1109    2.8379 C   0  0  0  0  0
   13.2544    4.6006    2.3737 C   0  0  0  0  0
   16.7810    4.8208    3.1898 F   0  0  0  0  0
   14.3215    1.2630    1.3639 F   0  0  0  0  0
    1.1187   -1.3792   -0.6642 H   0  0  0  0  0
    0.9844    0.3029   -1.2062 H   0  0  0  0  0
    0.8892   -0.0650    0.5071 H   0  0  0  0  0
    3.2653   -0.2729   -1.3811 H   0  0  0  0  0
    2.9068    1.3526    1.1980 H   0  0  0  0  0
    2.9124    1.9820   -0.4586 H   0  0  0  0  0
    5.2261   -1.5294   -0.8995 H   0  0  0  0  0
    5.6397   -1.8593    0.7888 H   0  0  0  0  0
    4.2715   -3.5044    1.5947 H   0  0  0  0  0
    3.2855   -3.2660    3.0394 H   0  0  0  0  0
    4.7878   -2.3340    2.8600 H   0  0  0  0  0
    7.7900    3.9175    1.5403 H   0  0  0  0  0
    6.5765    5.8186    1.6875 H   0  0  0  0  0
    5.3519    4.5902    1.8774 H   0  0  0  0  0
    5.9993    5.8826   -0.8620 H   0  0  0  0  0
    9.6814    0.0135   -0.3974 H   0  0  0  0  0
    9.2123   -0.2319    1.2909 H   0  0  0  0  0
   11.1082    0.8370    2.1694 H   0  0  0  0  0
   11.6892   -0.1848    0.8637 H   0  0  0  0  0
   12.7401    1.6313   -0.0251 H   0  0  0  0  0
   11.4002    3.3966   -1.1253 H   0  0  0  0  0
   10.9041    1.7580   -1.5492 H   0  0  0  0  0
    9.5701    3.7372    0.3203 H   0  0  0  0  0
    8.9165    3.0184   -1.1654 H   0  0  0  0  0
   16.4564    2.4309    2.2046 H   0  0  0  0  0
   14.5254    6.1098    3.2589 H   0  0  0  0  0
   12.3554    5.2100    2.4368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
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  4  5  2  0  0  0
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  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3945233

>  <PubChem CID>
118159131

>  <Formula>
C23H27F4N5O2

>  <Molecular Weight>
481.496000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1CC2=C(CN1C(=O)C)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC1CC2=C(CN1C(=O)C)N=C(C(=N2)NCC(F)F)N3CCC(CC3)OC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C23H27F4N5O2/c1-13-9-18-19(12-32(13)14(2)33)30-23(22(29-18)28-11-21(26)27)31-7-5-16(6-8-31)34-20-4-3-15(24)10-17(20)25/h3-4,10,13,16,21H,5-9,11-12H2,1-2H3,(H,28,29)

>  <InChI Key>
BEIMMJQYRZFALE-UHFFFAOYSA-N

