
 CHEMBL3717670

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.7503    1.3083    0.0499 C   0  0  0  0  0
   -0.7659    1.1095   -0.0430 C   0  0  0  0  0
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    1.0251   -1.1956    0.0479 C   0  0  0  0  0
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    1.2549    0.1316    2.2468 C   0  0  0  0  0
    2.1187   -0.8641    2.9836 C   0  0  0  0  0
    3.4953   -0.6427    3.1278 C   0  0  0  0  0
    4.3128   -1.5557    3.7827 C   0  0  0  0  0
    3.7450   -2.7079    4.3037 C   0  0  0  0  0
    2.3809   -2.9557    4.1832 C   0  0  0  0  0
    1.5648   -2.0332    3.5245 C   0  0  0  0  0
    4.5215   -3.5995    4.9339 F   0  0  0  0  0
    4.0464    0.4709    2.6248 F   0  0  0  0  0
   -2.4074   -0.2944   -1.0684 C   0  0  0  0  0
   -3.1695   -1.1890   -0.3951 N   0  0  0  0  0
   -4.4499   -1.3318   -0.7819 C   0  0  0  0  0
   -4.9848   -0.5786   -1.8453 C   0  0  0  0  0
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   -7.1153   -1.7258   -1.5417 N   0  0  0  0  0
   -6.5647   -2.4141   -0.5269 C   0  0  0  0  0
   -5.2538   -2.2465   -0.1219 C   0  0  0  0  0
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   -3.6379    3.1084   -3.8250 C   0  0  0  0  0
   -2.9338    4.1876   -3.3841 F   0  0  0  0  0
   -4.2075    3.4902   -5.0011 F   0  0  0  0  0
    1.1493    1.4283   -0.9664 H   0  0  0  0  0
    0.9714    2.2397    0.5839 H   0  0  0  0  0
   -1.1855    1.9727   -0.5707 H   0  0  0  0  0
   -1.2145    1.0998    0.9587 H   0  0  0  0  0
   -0.9259   -1.4201    0.9738 H   0  0  0  0  0
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    1.4299   -1.2153   -0.9730 H   0  0  0  0  0
    2.5451    0.2410    0.5242 H   0  0  0  0  0
    0.2013   -0.0397    2.4963 H   0  0  0  0  0
    1.4879    1.1294    2.6426 H   0  0  0  0  0
    5.3756   -1.3705    3.8824 H   0  0  0  0  0
    1.9628   -3.8659    4.6014 H   0  0  0  0  0
    0.4999   -2.2358    3.4320 H   0  0  0  0  0
   -6.7767   -0.2928   -2.9865 H   0  0  0  0  0
   -7.2200   -3.1266   -0.0333 H   0  0  0  0  0
   -4.8548   -2.8283    0.7017 H   0  0  0  0  0
   -1.2243    0.9044   -2.9840 H   0  0  0  0  0
   -3.1703    1.1720   -4.7003 H   0  0  0  0  0
   -1.8469    2.3161   -4.6773 H   0  0  0  0  0
   -4.4306    2.8927   -3.1053 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
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 17 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717670

>  <PubChem CID>
90037616

>  <Formula>
C21H21F4N5

>  <Molecular Weight>
419.428000

>  <IUPAC Name>
N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-3-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCC1CC2=C(C=C(C=C2)F)F)C3=NC4=C(C=NC=C4)N=C3NCC(F)F

>  <Isomeric SMILES>
C1CN(CCC1CC2=C(C=C(C=C2)F)F)C3=NC4=C(C=NC=C4)N=C3NCC(F)F

>  <InChI Std. ID>
InChI=1S/C21H21F4N5/c22-15-2-1-14(16(23)10-15)9-13-4-7-30(8-5-13)21-20(27-12-19(24)25)28-18-11-26-6-3-17(18)29-21/h1-3,6,10-11,13,19H,4-5,7-9,12H2,(H,27,28)

>  <InChI Key>
GYECBCFRORYZQZ-UHFFFAOYSA-N

