
 CHEMBL2086689

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.0032   -0.4888    0.1556 C   0  0  0  0  0
    2.5032   -0.2588   -0.0520 C   0  0  0  0  0
    3.2579   -1.5250   -0.5655 C   0  0  0  0  0
    3.0426   -1.7861   -2.0041 N   0  0  0  0  0
    3.3083   -0.6130   -2.8603 C   0  0  0  0  0
    2.4690    0.6002   -2.3960 C   0  0  0  0  0
    2.7132    0.8997   -0.9640 N   0  0  0  0  0
    3.8948    1.6103   -0.7277 C   0  0  0  0  0
    4.4034    1.6368    0.5166 N   0  0  0  0  0
    5.5560    2.3113    0.7224 C   0  0  0  0  0
    6.2571    2.9494   -0.2698 C   0  0  0  0  0
    5.6452    2.9062   -1.4979 C   0  0  0  0  0
    4.4905    2.2512   -1.7477 N   0  0  0  0  0
    7.4451    3.5968   -0.1691 O   0  0  0  0  0
    8.2568    3.2375    0.9472 C   0  0  0  0  0
    9.6836    3.5712    0.5860 C   0  0  0  0  0
   10.2809    4.8005    0.9043 C   0  0  0  0  0
   11.5945    5.0143    0.5020 C   0  0  0  0  0
   12.3355    4.1128   -0.1879 N   0  0  0  0  0
   11.7367    2.9485   -0.5025 C   0  0  0  0  0
   10.4348    2.6368   -0.1458 C   0  0  0  0  0
    9.5982    5.8310    1.6215 C   0  0  0  0  0
    9.0396    6.6527    2.2197 N   0  0  0  0  0
    1.9185   -2.5319   -2.3330 C   0  0  0  0  0
    1.4204   -2.4433   -3.5821 N   0  0  0  0  0
    0.3337   -3.1867   -3.8859 C   0  0  0  0  0
   -0.2843   -4.0117   -2.9879 C   0  0  0  0  0
    0.2765   -4.0496   -1.7415 C   0  0  0  0  0
    1.3680   -3.3307   -1.3976 N   0  0  0  0  0
   -1.3647   -4.7311   -3.3063 F   0  0  0  0  0
    0.5459    0.3955    0.6136 H   0  0  0  0  0
    0.8330   -1.3375    0.8264 H   0  0  0  0  0
    0.4650   -0.6795   -0.7761 H   0  0  0  0  0
    2.8831   -0.0481    0.9559 H   0  0  0  0  0
    3.0360   -2.3954    0.0636 H   0  0  0  0  0
    4.3348   -1.3505   -0.4358 H   0  0  0  0  0
    4.3765   -0.3752   -2.7803 H   0  0  0  0  0
    3.1366   -0.8154   -3.9239 H   0  0  0  0  0
    2.6536    1.4673   -3.0415 H   0  0  0  0  0
    1.4036    0.3770   -2.5265 H   0  0  0  0  0
    5.8842    2.3055    1.7560 H   0  0  0  0  0
    6.0873    3.3988   -2.3591 H   0  0  0  0  0
    8.2011    2.1627    1.1640 H   0  0  0  0  0
    7.9266    3.7778    1.8407 H   0  0  0  0  0
   12.1121    5.9457    0.7254 H   0  0  0  0  0
   12.3460    2.2498   -1.0682 H   0  0  0  0  0
   10.0099    1.6829   -0.4444 H   0  0  0  0  0
   -0.0321   -3.0929   -4.9021 H   0  0  0  0  0
   -0.1427   -4.6724   -0.9594 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 24  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
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 45  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
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 21 47  1  0  0  0
 22 23  3  0  0  0
 24 29  1  0  0  0
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 26 48  1  0  0  0
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 28 29  2  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086689

>  <PubChem CID>
51030056

>  <Formula>
C20H19FN8O

>  <Molecular Weight>
406.425000

>  <IUPAC Name>
4-[[2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NC=C(C=N4)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NC=C(C=N4)F

>  <InChI Std. ID>
InChI=1S/C20H19FN8O/c1-14-12-28(19-24-8-17(21)9-25-19)4-5-29(14)20-26-10-18(11-27-20)30-13-15-2-3-23-7-16(15)6-22/h2-3,7-11,14H,4-5,12-13H2,1H3/t14-/m1/s1

>  <InChI Key>
AMHHRGZLTPMKNL-CQSZACIVSA-N

