
 CHEMBL2397377

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.6530    1.8464   -1.6687 C   0  0  0  0  0
    3.8867    1.0263   -1.2775 C   0  0  0  0  0
    3.6103   -0.4975   -1.4265 C   0  0  0  0  0
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    5.7670    2.5876   -1.8419 C   0  0  0  0  0
    6.2803    3.2625   -2.8901 N   0  0  0  0  0
    7.0184    4.3537   -2.6331 C   0  0  0  0  0
    7.3078    4.8459   -1.4259 N   0  0  0  0  0
    6.7912    4.1549   -0.3999 C   0  0  0  0  0
    6.0133    3.0263   -0.5535 C   0  0  0  0  0
    2.4240   -1.4961   -3.3372 C   0  0  0  0  0
    1.4596   -1.6739   -2.5815 O   0  0  0  0  0
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    3.3012   -3.0179   -5.2216 C   0  0  0  0  0
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    0.8329   -1.7110   -7.4326 C   0  0  0  0  0
    0.6677   -2.9384   -6.5255 C   0  0  0  0  0
    1.7219   -3.9883   -6.9046 C   0  0  0  0  0
    0.8713   -2.5182   -5.0584 C   0  0  0  0  0
    2.8444    2.9207   -1.5794 H   0  0  0  0  0
    1.8110    1.6031   -1.0111 H   0  0  0  0  0
    2.3343    1.6504   -2.6971 H   0  0  0  0  0
    4.0759    1.1954   -0.2121 H   0  0  0  0  0
    2.6909   -0.7640   -0.8953 H   0  0  0  0  0
    4.4247   -1.0574   -0.9488 H   0  0  0  0  0
    5.6344   -1.0865   -3.0514 H   0  0  0  0  0
    4.8183   -0.8814   -4.5845 H   0  0  0  0  0
    6.0142    1.1402   -3.9927 H   0  0  0  0  0
    4.2755    1.4921   -4.0454 H   0  0  0  0  0
    7.4240    4.8805   -3.4893 H   0  0  0  0  0
    7.0382    4.5320    0.5876 H   0  0  0  0  0
    5.6669    2.4963    0.3214 H   0  0  0  0  0
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    3.8786   -4.1593   -6.9719 H   0  0  0  0  0
    4.3020   -1.7359   -7.4415 H   0  0  0  0  0
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    3.3378   -0.1482   -5.6788 H   0  0  0  0  0
    1.6206    0.0523   -5.5058 H   0  0  0  0  0
    0.6883   -1.9946   -8.4821 H   0  0  0  0  0
    0.0661   -0.9633   -7.1959 H   0  0  0  0  0
   -0.3356   -3.3595   -6.6542 H   0  0  0  0  0
    1.5934   -4.8883   -6.2908 H   0  0  0  0  0
    1.5903   -4.2943   -7.9499 H   0  0  0  0  0
    0.0969   -1.7909   -4.7795 H   0  0  0  0  0
    0.7229   -3.3905   -4.4073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
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 16 25  1  0  0  0
 17 18  1  0  0  0
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 17 40  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2397377

>  <PubChem CID>
71682962

>  <Formula>
C20H28N4O

>  <Molecular Weight>
340.471000

>  <IUPAC Name>
1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=NC=C2)C(=O)C34CC5CC(C3)CC(C5)C4

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=NC=C2)C(=O)C34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C20H28N4O/c1-14-12-23(4-5-24(14)18-2-3-21-13-22-18)19(25)20-9-15-6-16(10-20)8-17(7-15)11-20/h2-3,13-17H,4-12H2,1H3/t14-,15?,16?,17?,20?/m1/s1

>  <InChI Key>
CFLBXSNLGVYEBB-ZIUDEIKKSA-N

