
 CHEMBL3669032

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.9435    0.9746   -1.0062 C   0  0  0  0  0
    2.3683    0.6216   -0.5587 C   0  0  0  0  0
    2.8347   -0.8021   -0.9636 C   0  0  0  0  0
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    3.9289    0.1873   -3.0278 C   0  0  0  0  0
    3.5197    1.5808   -2.5437 C   0  0  0  0  0
    3.3523    1.5882   -1.0867 N   0  0  0  0  0
    4.3895    1.9925   -0.2214 C   0  0  0  0  0
    4.4540    1.6599    0.9615 O   0  0  0  0  0
    5.4263    2.9288   -0.7511 C   0  0  0  0  0
    6.7889    2.6325   -0.7091 C   0  0  0  0  0
    7.6370    3.6548   -1.1751 C   0  0  0  0  0
    7.1256    4.8681   -1.6386 C   0  0  0  0  0
    5.7529    5.0587   -1.6373 C   0  0  0  0  0
    4.8988    4.1080   -1.2124 N   0  0  0  0  0
    5.1602    6.3515   -2.1062 C   0  0  0  0  0
    7.3476    1.3576   -0.2525 C   0  0  0  0  0
    8.5807    1.3878    0.2965 N   0  0  0  0  0
    9.1033    0.2072    0.6768 C   0  0  0  0  0
    8.4557   -0.9931    0.5180 C   0  0  0  0  0
    7.2218   -0.9224   -0.0815 C   0  0  0  0  0
    6.6602    0.2281   -0.5032 N   0  0  0  0  0
    1.9292   -1.8461   -0.4856 N   0  0  0  0  0
    2.4386   -3.0455   -0.1494 C   0  0  0  0  0
    1.8502   -4.2179   -0.2383 N   0  0  0  0  0
    2.8147   -5.0959    0.1916 C   0  0  0  0  0
    2.8142   -6.4914    0.3118 C   0  0  0  0  0
    3.9821   -7.1151    0.7812 C   0  0  0  0  0
    5.1165   -6.3686    1.1273 C   0  0  0  0  0
    5.1308   -4.9745    1.0161 C   0  0  0  0  0
    3.9587   -4.4009    0.5412 C   0  0  0  0  0
    3.7210   -3.0813    0.3244 O   0  0  0  0  0
    0.7104    2.0140   -0.7477 H   0  0  0  0  0
    0.2062    0.3359   -0.5095 H   0  0  0  0  0
    0.7974    0.8690   -2.0851 H   0  0  0  0  0
    2.3641    0.6782    0.5368 H   0  0  0  0  0
    3.8295   -0.9283   -0.5157 H   0  0  0  0  0
    3.4179   -1.8903   -2.7570 H   0  0  0  0  0
    2.0300   -0.8457   -2.9920 H   0  0  0  0  0
    4.9521   -0.0249   -2.6963 H   0  0  0  0  0
    3.9389    0.1622   -4.1229 H   0  0  0  0  0
    4.2716    2.2993   -2.8748 H   0  0  0  0  0
    2.5728    1.8842   -3.0008 H   0  0  0  0  0
    8.7159    3.5039   -1.1798 H   0  0  0  0  0
    7.7972    5.6458   -1.9888 H   0  0  0  0  0
    4.0694    6.3369   -2.0083 H   0  0  0  0  0
    5.4066    6.5217   -3.1583 H   0  0  0  0  0
    5.5430    7.1823   -1.5053 H   0  0  0  0  0
   10.0890    0.2602    1.1287 H   0  0  0  0  0
    8.8893   -1.9281    0.8423 H   0  0  0  0  0
    6.6252   -1.8164   -0.2472 H   0  0  0  0  0
    1.0341   -1.8959   -0.9594 H   0  0  0  0  0
    1.9353   -7.0668    0.0448 H   0  0  0  0  0
    4.0039   -8.1986    0.8792 H   0  0  0  0  0
    6.0049   -6.8817    1.4913 H   0  0  0  0  0
    5.9919   -4.3757    1.2814 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 16  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 24 25  2  0  0  0
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 26 31  1  0  0  0
 26 27  2  0  0  0
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 27 53  1  0  0  0
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 30 56  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3669032

>  <PubChem CID>
90405452

>  <Formula>
C24H24N6O2

>  <Molecular Weight>
428.496000

>  <IUPAC Name>
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-ylpyridin-2-yl)methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=CC(=N2)C)C3=NC=CC=N3)NC4=NC5=CC=CC=C5O4

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(C=CC(=N2)C)C3=NC=CC=N3)NC4=NC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C24H24N6O2/c1-15-10-11-17(22-25-12-6-13-26-22)21(27-15)23(31)30-14-5-8-18(16(30)2)28-24-29-19-7-3-4-9-20(19)32-24/h3-4,6-7,9-13,16,18H,5,8,14H2,1-2H3,(H,28,29)/t16-,18+/m0/s1

>  <InChI Key>
CEZCPRMJAIZSLB-FUHWJXTLSA-N

