
 CHEMBL3220244

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.0661   -0.3278    0.0475 C   0  0  0  0  0
    2.5680   -0.0879   -0.1336 C   0  0  0  0  0
    3.2884   -1.3451   -0.7007 C   0  0  0  0  0
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    3.3418   -0.3495   -2.9575 C   0  0  0  0  0
    2.5311    0.8575   -2.4523 C   0  0  0  0  0
    2.7887    1.0930   -1.0156 N   0  0  0  0  0
    3.9800    1.7788   -0.7572 C   0  0  0  0  0
    4.6443    2.3584   -1.7719 N   0  0  0  0  0
    5.8015    2.9969   -1.4893 C   0  0  0  0  0
    6.3408    3.0967   -0.2303 C   0  0  0  0  0
    5.5821    2.4959    0.7445 C   0  0  0  0  0
    4.4272    1.8386    0.5064 N   0  0  0  0  0
    7.5228    3.7534   -0.0897 O   0  0  0  0  0
    8.1110    3.6943    1.2133 C   0  0  0  0  0
    9.4722    4.3546    1.2250 C   0  0  0  0  0
   10.4352    4.0101    2.1914 C   0  0  0  0  0
   11.6513    4.6824    2.1839 C   0  0  0  0  0
   11.9684    5.6623    1.3068 N   0  0  0  0  0
   11.0288    5.9920    0.3968 C   0  0  0  0  0
    9.7856    5.3816    0.3222 C   0  0  0  0  0
   10.2047    3.0064    3.1884 C   0  0  0  0  0
    9.9772    2.1877    3.9759 N   0  0  0  0  0
    2.2465   -2.5665   -2.5718 C   0  0  0  0  0
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    1.9721   -2.4788   -3.9007 O   0  0  0  0  0
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    1.4516   -4.9986   -5.9868 O   0  0  0  0  0
    1.8299   -4.9293   -4.5890 C   0  0  0  0  0
    0.5790    0.5727    0.4377 H   0  0  0  0  0
    0.8937   -1.1389    0.7634 H   0  0  0  0  0
    0.5672   -0.5980   -0.8874 H   0  0  0  0  0
    2.9491    0.0860    0.8805 H   0  0  0  0  0
    3.0006   -2.2384   -0.1362 H   0  0  0  0  0
    4.3732   -1.2256   -0.5895 H   0  0  0  0  0
    4.4193   -0.1689   -2.8728 H   0  0  0  0  0
    3.1252   -0.5245   -4.0146 H   0  0  0  0  0
    2.7229    1.7457   -3.0660 H   0  0  0  0  0
    1.4622    0.6472   -2.5814 H   0  0  0  0  0
    6.3020    3.4354   -2.3478 H   0  0  0  0  0
    5.8586    2.5032    1.7930 H   0  0  0  0  0
    8.2198    2.6411    1.4962 H   0  0  0  0  0
    7.4733    4.2222    1.9326 H   0  0  0  0  0
   12.4332    4.4541    2.9064 H   0  0  0  0  0
   11.3060    6.7877   -0.2912 H   0  0  0  0  0
    9.0771    5.7093   -0.4327 H   0  0  0  0  0
    0.1836   -3.5923   -3.9515 H   0  0  0  0  0
    1.7779   -2.9827   -6.5068 H   0  0  0  0  0
    0.0575   -3.4524   -6.3624 H   0  0  0  0  0
    1.3760   -5.7340   -4.0047 H   0  0  0  0  0
    2.9180   -4.9537   -4.4738 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
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 17 18  1  0  0  0
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 21 47  1  0  0  0
 22 23  3  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3220244

>  <PubChem CID>
90666916

>  <Formula>
C20H22N6O4

>  <Molecular Weight>
410.434000

>  <IUPAC Name>
oxetan-3-yl (3R)-4-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC4COC4

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC4COC4

>  <InChI Std. ID>
InChI=1S/C20H22N6O4/c1-14-10-25(20(27)30-18-12-28-13-18)4-5-26(14)19-23-8-17(9-24-19)29-11-15-2-3-22-7-16(15)6-21/h2-3,7-9,14,18H,4-5,10-13H2,1H3/t14-/m1/s1

>  <InChI Key>
JMXBXZHTVIADJO-CQSZACIVSA-N

