
 CHEMBL3220240

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.1131   -0.4294    0.4069 C   0  0  0  0  0
    2.5831   -0.0255    0.2331 C   0  0  0  0  0
    3.4103   -1.1267   -0.4893 C   0  0  0  0  0
    3.0869   -1.1797   -1.9218 N   0  0  0  0  0
    3.2692    0.0991   -2.6104 C   0  0  0  0  0
    2.3841    1.1808   -1.9606 C   0  0  0  0  0
    2.6513    1.2605   -0.5055 N   0  0  0  0  0
    3.7236    2.0931   -0.1899 C   0  0  0  0  0
    4.6005    1.7284    0.7599 N   0  0  0  0  0
    5.5756    2.6062    1.0869 C   0  0  0  0  0
    5.7096    3.8530    0.5267 C   0  0  0  0  0
    4.7988    4.1190   -0.4652 C   0  0  0  0  0
    3.8213    3.2664   -0.8371 N   0  0  0  0  0
    6.7096    4.6631    0.9637 O   0  0  0  0  0
    6.4105    6.0617    0.9021 C   0  0  0  0  0
    7.5631    6.8272    1.5089 C   0  0  0  0  0
    7.4269    7.6559    2.6334 C   0  0  0  0  0
    8.5476    8.3468    3.0805 C   0  0  0  0  0
    9.7689    8.2717    2.5013 N   0  0  0  0  0
    9.8831    7.4636    1.4284 C   0  0  0  0  0
    8.8278    6.7343    0.9044 C   0  0  0  0  0
    6.1900    7.8290    3.3315 C   0  0  0  0  0
    5.1800    7.9680    3.8822 N   0  0  0  0  0
    2.1373   -2.0551   -2.4175 C   0  0  0  0  0
    1.5002   -1.8615   -3.4453 O   0  0  0  0  0
    1.9763   -3.1499   -1.6257 O   0  0  0  0  0
    0.9450   -4.0869   -2.0297 C   0  0  0  0  0
    0.4353   -4.9901   -0.8853 C   0  0  0  0  0
   -0.9439   -4.6623   -1.1793 O   0  0  0  0  0
   -0.5133   -3.5775   -2.0396 C   0  0  0  0  0
    1.3726   -4.9007   -3.2477 C   0  0  0  0  0
    0.5684    0.3451    0.9586 H   0  0  0  0  0
    1.0330   -1.3647    0.9704 H   0  0  0  0  0
    0.5969   -0.5682   -0.5472 H   0  0  0  0  0
    2.9692    0.0813    1.2550 H   0  0  0  0  0
    3.2544   -2.0964   -0.0067 H   0  0  0  0  0
    4.4800   -0.8972   -0.4166 H   0  0  0  0  0
    4.3298    0.3666   -2.5315 H   0  0  0  0  0
    3.0304    0.0017   -3.6744 H   0  0  0  0  0
    2.5190    2.1370   -2.4792 H   0  0  0  0  0
    1.3293    0.9187   -2.1049 H   0  0  0  0  0
    6.2571    2.2662    1.8611 H   0  0  0  0  0
    4.8052    5.0420   -1.0334 H   0  0  0  0  0
    5.4698    6.2578    1.4281 H   0  0  0  0  0
    6.3054    6.3939   -0.1379 H   0  0  0  0  0
    8.5003    9.0085    3.9434 H   0  0  0  0  0
   10.8735    7.4173    0.9833 H   0  0  0  0  0
    8.9893    6.1017    0.0358 H   0  0  0  0  0
    0.7092   -4.6716    0.1261 H   0  0  0  0  0
    0.6289   -6.0620   -0.9887 H   0  0  0  0  0
   -1.0236   -3.5985   -3.0064 H   0  0  0  0  0
   -0.6849   -2.6097   -1.5573 H   0  0  0  0  0
    0.6412   -5.6813   -3.4861 H   0  0  0  0  0
    2.3367   -5.3881   -3.0692 H   0  0  0  0  0
    1.4722   -4.2740   -4.1389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  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 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  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
 27 30  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220240

>  <PubChem CID>
90666913

>  <Formula>
C21H24N6O4

>  <Molecular Weight>
424.461000

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

>  <XlogP>
0.8

>  <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

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

>  <InChI Std. ID>
InChI=1S/C21H24N6O4/c1-15-11-26(20(28)31-21(2)13-29-14-21)5-6-27(15)19-24-9-18(10-25-19)30-12-16-3-4-23-8-17(16)7-22/h3-4,8-10,15H,5-6,11-14H2,1-2H3/t15-/m1/s1

>  <InChI Key>
HTHOBZGXJWTDBR-OAHLLOKOSA-N

