
 CHEMBL3220238

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.4627   -0.1075    0.6365 C   0  0  0  0  0
    2.8979    0.2330    0.2143 C   0  0  0  0  0
    3.5828   -0.9582   -0.5135 C   0  0  0  0  0
    3.0304   -1.1475   -1.8652 N   0  0  0  0  0
    3.1003    0.0448   -2.7097 C   0  0  0  0  0
    2.3657    1.2141   -2.0290 C   0  0  0  0  0
    2.8918    1.4378   -0.6583 N   0  0  0  0  0
    4.0765    2.1829   -0.6255 C   0  0  0  0  0
    4.8665    2.1270    0.4585 N   0  0  0  0  0
    6.0035    2.8642    0.4560 C   0  0  0  0  0
    6.4054    3.6626   -0.5880 C   0  0  0  0  0
    5.5303    3.6629   -1.6459 C   0  0  0  0  0
    4.3868    2.9466   -1.6864 N   0  0  0  0  0
    7.5765    4.3467   -0.4715 O   0  0  0  0  0
    8.0153    5.0131   -1.6562 C   0  0  0  0  0
    9.3900    5.5994   -1.4416 C   0  0  0  0  0
   10.5123    4.7974   -1.1792 C   0  0  0  0  0
   11.7506    5.4184   -1.0653 C   0  0  0  0  0
   11.9456    6.7523   -1.1882 N   0  0  0  0  0
   10.8539    7.5066   -1.4282 C   0  0  0  0  0
    9.5760    6.9851   -1.5592 C   0  0  0  0  0
   10.4333    3.3752   -1.0491 C   0  0  0  0  0
   10.3706    2.2203   -0.9567 N   0  0  0  0  0
    2.0989   -2.1221   -2.1567 C   0  0  0  0  0
    1.3820   -2.1166   -3.1510 O   0  0  0  0  0
    2.0681   -3.0960   -1.2134 O   0  0  0  0  0
    1.1716   -4.2201   -1.4435 C   0  0  0  0  0
    0.7432   -4.8969   -0.1113 C   0  0  0  0  0
   -0.6571   -4.8203   -0.4708 O   0  0  0  0  0
   -0.3419   -3.8776   -1.5270 C   0  0  0  0  0
    1.7139   -5.1416   -2.5684 C   0  0  0  0  0
    3.2202   -5.3703   -2.4107 C   0  0  0  0  0
    1.0025   -6.4955   -2.6510 C   0  0  0  0  0
    1.0063    0.7410    1.1584 H   0  0  0  0  0
    1.4566   -0.9657    1.3172 H   0  0  0  0  0
    0.8167   -0.3551   -0.2112 H   0  0  0  0  0
    3.4338    0.4155    1.1521 H   0  0  0  0  0
    3.4983   -1.8683    0.0880 H   0  0  0  0  0
    4.6524   -0.7530   -0.6389 H   0  0  0  0  0
    4.1606    0.2796   -2.8557 H   0  0  0  0  0
    2.6663   -0.1498   -3.6961 H   0  0  0  0  0
    2.4042    2.1164   -2.6526 H   0  0  0  0  0
    1.2985    0.9719   -1.9525 H   0  0  0  0  0
    6.6042    2.7820    1.3586 H   0  0  0  0  0
    5.6911    4.2506   -2.5422 H   0  0  0  0  0
    7.3077    5.8155   -1.9010 H   0  0  0  0  0
    8.0686    4.3182   -2.5047 H   0  0  0  0  0
   12.6577    4.8475   -0.8745 H   0  0  0  0  0
   11.0372    8.5740   -1.5223 H   0  0  0  0  0
    8.7454    7.6556   -1.7601 H   0  0  0  0  0
    0.9436   -4.3130    0.7945 H   0  0  0  0  0
    1.0726   -5.9238    0.0609 H   0  0  0  0  0
   -0.8466   -4.1305   -2.4640 H   0  0  0  0  0
   -0.6206   -2.8599   -1.2337 H   0  0  0  0  0
    1.5556   -4.6429   -3.5330 H   0  0  0  0  0
    3.4643   -5.7552   -1.4156 H   0  0  0  0  0
    3.7783   -4.4391   -2.5543 H   0  0  0  0  0
    3.5886   -6.0819   -3.1574 H   0  0  0  0  0
    1.2130   -7.1217   -1.7783 H   0  0  0  0  0
    1.3431   -7.0499   -3.5328 H   0  0  0  0  0
   -0.0822   -6.3837   -2.7343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 24  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 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 18 48  1  0  0  0
 19 20  1  0  0  0
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 26 27  1  0  0  0
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 27 28  1  0  0  0
 27 31  1  0  0  0
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 29 30  1  0  0  0
 30 53  1  0  0  0
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 31 33  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220238

>  <PubChem CID>
90666911

>  <Formula>
C23H28N6O4

>  <Molecular Weight>
452.515000

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

>  <XlogP>
1.7

>  <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)OC4(COC4)C(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC4(COC4)C(C)C

>  <InChI Std. ID>
InChI=1S/C23H28N6O4/c1-16(2)23(14-31-15-23)33-22(30)28-6-7-29(17(3)12-28)21-26-10-20(11-27-21)32-13-18-4-5-25-9-19(18)8-24/h4-5,9-11,16-17H,6-7,12-15H2,1-3H3/t17-/m1/s1

>  <InChI Key>
DDYCBJGOQOUBLC-QGZVFWFLSA-N

