
 CHEMBL1771095

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.5938    0.7559    1.2494 C   0  0  0  0  0
    2.8537    0.6055    0.4588 C   0  0  0  0  0
    3.8305    1.5911    0.4738 C   0  0  0  0  0
    4.9812    1.5106   -0.2402 N   0  0  0  0  0
    5.1577    0.4088   -1.0055 C   0  0  0  0  0
    4.1422   -0.5577   -1.0327 C   0  0  0  0  0
    2.9924   -0.4954   -0.3091 N   0  0  0  0  0
    6.3187    0.2769   -1.7951 N   0  0  0  0  0
    7.0291   -0.9949   -1.6052 C   0  0  0  0  0
    8.1202   -1.1319   -2.6687 C   0  0  0  0  0
    9.1140    0.0469   -2.6544 C   0  0  0  0  0
    8.2851    1.3402   -2.8127 C   0  0  0  0  0
    7.1795    1.4694   -1.7604 C   0  0  0  0  0
   10.0631    0.0653   -1.4091 C   0  0  0  0  0
   10.8447   -1.2502   -1.2017 C   0  0  0  0  0
   11.8962   -1.4818   -2.2899 C   0  0  0  0  0
   12.8205   -0.3351   -2.3407 N   0  0  0  0  0
   12.1572    0.9621   -2.5605 C   0  0  0  0  0
   11.1140    1.1972   -1.4636 C   0  0  0  0  0
   13.8477   -0.5729   -3.2846 C   0  0  0  0  0
   13.8077    0.0125   -4.4945 N   0  0  0  0  0
   14.8006   -0.2509   -5.3622 C   0  0  0  0  0
   15.8364   -1.0607   -5.1087 N   0  0  0  0  0
   15.8565   -1.6170   -3.8821 C   0  0  0  0  0
   14.8822   -1.4141   -2.9326 C   0  0  0  0  0
   16.9813   -2.4637   -3.5979 C   0  0  0  0  0
   17.8746   -3.1563   -3.3320 N   0  0  0  0  0
   14.7074    0.3627   -6.7240 C   0  0  0  0  0
    1.8121    1.1144    2.2602 H   0  0  0  0  0
    1.0769   -0.2051    1.3390 H   0  0  0  0  0
    0.9233    1.4648    0.7545 H   0  0  0  0  0
    3.7187    2.4915    1.0681 H   0  0  0  0  0
    4.2122   -1.4254   -1.6787 H   0  0  0  0  0
    6.3605   -1.8550   -1.7191 H   0  0  0  0  0
    7.4605   -1.0480   -0.5981 H   0  0  0  0  0
    8.6306   -2.0931   -2.5642 H   0  0  0  0  0
    7.6390   -1.1629   -3.6565 H   0  0  0  0  0
    9.7296   -0.0511   -3.5561 H   0  0  0  0  0
    8.9181    2.2316   -2.7982 H   0  0  0  0  0
    7.8164    1.3277   -3.8066 H   0  0  0  0  0
    7.6180    1.6085   -0.7643 H   0  0  0  0  0
    6.6007    2.3700   -2.0034 H   0  0  0  0  0
    9.4550    0.2255   -0.5107 H   0  0  0  0  0
   10.1748   -2.1118   -1.1346 H   0  0  0  0  0
   11.3550   -1.2000   -0.2296 H   0  0  0  0  0
   12.4371   -2.4038   -2.0422 H   0  0  0  0  0
   11.4124   -1.6379   -3.2625 H   0  0  0  0  0
   12.8983    1.7700   -2.5063 H   0  0  0  0  0
   11.6799    1.0146   -3.5465 H   0  0  0  0  0
   11.6284    1.2415   -0.4935 H   0  0  0  0  0
   10.6468    2.1769   -1.5950 H   0  0  0  0  0
   14.9292   -1.8685   -1.9516 H   0  0  0  0  0
   15.6803    0.3513   -7.2246 H   0  0  0  0  0
   14.3700    1.4010   -6.6511 H   0  0  0  0  0
   13.9932   -0.1996   -7.3328 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 52  1  0  0  0
 26 27  3  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771095

>  <PubChem CID>
54583895

>  <Formula>
C21H27N7

>  <Molecular Weight>
377.496000

>  <IUPAC Name>
2-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CN=C(C=N1)N2CCC(CC2)C3CCN(CC3)C4=NC(=NC(=C4)C#N)C

>  <Isomeric SMILES>
CC1=CN=C(C=N1)N2CCC(CC2)C3CCN(CC3)C4=NC(=NC(=C4)C#N)C

>  <InChI Std. ID>
InChI=1S/C21H27N7/c1-15-13-24-21(14-23-15)28-9-5-18(6-10-28)17-3-7-27(8-4-17)20-11-19(12-22)25-16(2)26-20/h11,13-14,17-18H,3-10H2,1-2H3

>  <InChI Key>
GOVGOKPXNWGDER-UHFFFAOYSA-N

