
 CHEMBL3716859

 51 55  0  0  0  0  0  0  0  0999 V2000
    8.7876    1.6951    0.5710 C   0  0  0  0  0
    8.7802    2.3876   -0.7604 C   0  0  0  0  0
    7.7824    1.3017   -0.4748 C   0  0  0  0  0
    6.3664    1.6185   -0.2881 N   0  0  0  0  0
    5.5244    0.6231    0.2838 C   0  0  0  0  0
    6.0780   -0.4985    0.8088 N   0  0  0  0  0
    5.2486   -1.3960    1.3681 C   0  0  0  0  0
    3.8591   -1.1834    1.4029 C   0  0  0  0  0
    3.1006   -2.1699    2.0092 C   0  0  0  0  0
    3.5867   -3.3097    2.5611 N   0  0  0  0  0
    4.9202   -3.4726    2.5031 C   0  0  0  0  0
    5.7730   -2.5516    1.9231 C   0  0  0  0  0
    3.2937   -0.0745    0.8836 N   0  0  0  0  0
    4.1192    0.8499    0.3389 C   0  0  0  0  0
    3.5652    2.0827   -0.1543 N   0  0  0  0  0
    3.7287    3.0864    0.9221 C   0  0  0  0  0
    3.0890    4.4154    0.5200 C   0  0  0  0  0
    1.6185    4.2329    0.1407 C   0  0  0  0  0
    1.5336    3.2045   -0.9926 C   0  0  0  0  0
    2.1565    1.8789   -0.5531 C   0  0  0  0  0
    0.8657    3.6948    1.2356 O   0  0  0  0  0
    0.2144    4.5203    2.0992 C   0  0  0  0  0
   -0.7661    3.8844    2.8678 C   0  0  0  0  0
   -1.5070    4.5933    3.8122 C   0  0  0  0  0
   -1.2562    5.9490    4.0068 C   0  0  0  0  0
   -0.2648    6.5895    3.2546 C   0  0  0  0  0
    0.4686    5.8746    2.2955 C   0  0  0  0  0
    0.0100    7.9776    3.4755 C   0  0  0  0  0
    0.2380    9.1031    3.6555 N   0  0  0  0  0
    9.5840    0.9938    0.7868 H   0  0  0  0  0
    8.4300    2.2433    1.4346 H   0  0  0  0  0
    9.5866    2.1642   -1.4488 H   0  0  0  0  0
    8.4306    3.4117   -0.7958 H   0  0  0  0  0
    7.9429    0.3572   -0.9910 H   0  0  0  0  0
    5.8637    2.0073   -1.0861 H   0  0  0  0  0
    2.0215   -2.0559    2.0719 H   0  0  0  0  0
    5.2998   -4.3882    2.9479 H   0  0  0  0  0
    6.8427   -2.7272    1.9028 H   0  0  0  0  0
    4.7913    3.2764    1.1161 H   0  0  0  0  0
    3.2819    2.7335    1.8616 H   0  0  0  0  0
    3.1908    5.1155    1.3555 H   0  0  0  0  0
    3.6324    4.8432   -0.3322 H   0  0  0  0  0
    1.1808    5.1731   -0.2156 H   0  0  0  0  0
    0.4841    3.0272   -1.2565 H   0  0  0  0  0
    2.0438    3.5852   -1.8854 H   0  0  0  0  0
    1.5515    1.4609    0.2623 H   0  0  0  0  0
    2.1120    1.1765   -1.3951 H   0  0  0  0  0
   -0.9558    2.8222    2.7239 H   0  0  0  0  0
   -2.2714    4.0857    4.3955 H   0  0  0  0  0
   -1.8309    6.4980    4.7504 H   0  0  0  0  0
    1.2408    6.3899    1.7333 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 51  1  0  0  0
 28 29  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716859

>  <PubChem CID>
90038373

>  <Formula>
C22H22N6O

>  <Molecular Weight>
386.459000

>  <IUPAC Name>
3-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]oxybenzonitrile

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)OC5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)OC5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C22H22N6O/c23-13-15-2-1-3-18(12-15)29-17-7-10-28(11-8-17)22-21(25-16-4-5-16)26-19-6-9-24-14-20(19)27-22/h1-3,6,9,12,14,16-17H,4-5,7-8,10-11H2,(H,25,26)

>  <InChI Key>
ATTUAXPMXOESNB-UHFFFAOYSA-N

