
 CHEMBL1951019

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.5917   -1.1965   -3.3095 C   0  0  0  0  0
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    4.0573    0.4274   -1.4252 C   0  0  0  0  0
    3.8440    0.9285   -0.1948 N   0  0  0  0  0
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    2.6871   -1.3905   -0.9598 C   0  0  0  0  0
    2.1104   -2.5890   -1.3336 O   0  0  0  0  0
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   -0.1277   -4.3164   -2.3267 C   0  0  0  0  0
    0.2051   -5.5557   -1.6353 N   0  0  0  0  0
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    0.0184   -7.8553   -1.5672 O   0  0  0  0  0
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    5.9126    1.9222   -1.8351 C   0  0  0  0  0
    6.5531    2.6847   -2.8085 C   0  0  0  0  0
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    7.8144    3.1833    1.1126 C   0  0  0  0  0
    8.1391    3.3579    2.2160 N   0  0  0  0  0
    2.6862   -1.7075   -3.6555 H   0  0  0  0  0
    4.4383   -1.8842   -3.3866 H   0  0  0  0  0
    3.7492   -0.3629   -4.0030 H   0  0  0  0  0
    2.9478    0.5543    1.6307 H   0  0  0  0  0
    0.7991   -2.3385    0.3182 H   0  0  0  0  0
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   -0.5304   -8.4502   -4.4052 H   0  0  0  0  0
    6.2618    2.6107   -3.8535 H   0  0  0  0  0
    8.7512    4.4091   -1.1094 H   0  0  0  0  0
    5.9789    1.4635    0.2874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1951019

>  <PubChem CID>
57390603

>  <Formula>
C20H23N5O4

>  <Molecular Weight>
397.435000

>  <IUPAC Name>
propan-2-yl 4-[6-(5-cyanopyridin-3-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)OC3=CN=CC(=C3)C#N

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2CCN(CC2)C(=O)OC(C)C)OC3=CN=CC(=C3)C#N

>  <InChI Std. ID>
InChI=1S/C20H23N5O4/c1-13(2)27-20(26)25-6-4-16(5-7-25)28-18-14(3)19(24-12-23-18)29-17-8-15(9-21)10-22-11-17/h8,10-13,16H,4-7H2,1-3H3

>  <InChI Key>
LWVXVGBYQXXVPH-UHFFFAOYSA-N

