
 CHEMBL3122219

 45 49  0  0  0  0  0  0  0  0999 V2000
    1.2909   -0.1693   -1.2273 C   0  0  0  0  0
    2.5036   -0.1861   -0.3365 C   0  0  0  0  0
    3.0350    0.9700    0.2732 C   0  0  0  0  0
    4.1705    0.7919    1.0711 C   0  0  0  0  0
    4.7861   -0.3953    1.3066 N   0  0  0  0  0
    4.2443   -1.4760    0.7182 C   0  0  0  0  0
    3.1237   -1.4236   -0.0933 C   0  0  0  0  0
    2.4647    2.3172    0.1216 C   0  0  0  0  0
    1.1507    2.5134   -0.1077 N   0  0  0  0  0
    1.0125    3.8547   -0.1689 N   0  0  0  0  0
    2.1769    4.5448    0.0115 C   0  0  0  0  0
    2.3757    5.8835   -0.0025 N   0  0  0  0  0
    3.6682    6.1999    0.2085 C   0  0  0  0  0
    4.6645    5.2484    0.4070 C   0  0  0  0  0
    4.4552    3.9049    0.4156 N   0  0  0  0  0
    3.1493    3.5719    0.2055 C   0  0  0  0  0
    4.0554    7.5244    0.2304 O   0  0  0  0  0
    2.9752    8.4591    0.0880 C   0  0  0  0  0
    2.2404    8.7388    1.3837 C   0  0  0  0  0
    2.9323    8.8106    2.5925 C   0  0  0  0  0
    2.2305    9.1042    3.7581 C   0  0  0  0  0
    0.8619    9.3295    3.6893 C   0  0  0  0  0
    0.2501    9.2559    2.4503 C   0  0  0  0  0
    0.9050    8.9758    1.3022 N   0  0  0  0  0
   -0.2614    4.5010   -0.4193 C   0  0  0  0  0
   -1.2474    3.9364   -1.4289 C   0  0  0  0  0
   -1.5739    3.8757    0.0227 C   0  0  0  0  0
    0.3852    0.0013   -0.6376 H   0  0  0  0  0
    1.1666   -1.1261   -1.7469 H   0  0  0  0  0
    1.3874    0.5955   -2.0046 H   0  0  0  0  0
    4.6431    1.6257    1.5849 H   0  0  0  0  0
    4.7467   -2.4174    0.9201 H   0  0  0  0  0
    2.7418   -2.3399   -0.5329 H   0  0  0  0  0
    5.6929    5.5553    0.5702 H   0  0  0  0  0
    2.2856    8.1721   -0.7172 H   0  0  0  0  0
    3.4276    9.4050   -0.2345 H   0  0  0  0  0
    4.0041    8.6390    2.6314 H   0  0  0  0  0
    2.7490    9.1575    4.7111 H   0  0  0  0  0
    0.2866    9.5599    4.5784 H   0  0  0  0  0
   -0.8173    9.4284    2.3434 H   0  0  0  0  0
   -0.2008    5.5853   -0.3761 H   0  0  0  0  0
   -0.9947    3.0100   -1.9346 H   0  0  0  0  0
   -1.7875    4.6436   -2.0474 H   0  0  0  0  0
   -2.3419    4.5388    0.4038 H   0  0  0  0  0
   -1.5501    2.9046    0.5066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3122219

>  <PubChem CID>
76328954

>  <Formula>
C20H18N6O

>  <Molecular Weight>
358.405000

>  <IUPAC Name>
1-cyclopropyl-3-(4-methylpyridin-3-yl)-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyrazine

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=NC=C1)C2=NN(C3=NC(=CN=C23)OCC4=CC=CC=N4)C5CC5

>  <Isomeric SMILES>
CC1=C(C=NC=C1)C2=NN(C3=NC(=CN=C23)OCC4=CC=CC=N4)C5CC5

>  <InChI Std. ID>
InChI=1S/C20H18N6O/c1-13-7-9-21-10-16(13)18-19-20(26(25-18)15-5-6-15)24-17(11-23-19)27-12-14-4-2-3-8-22-14/h2-4,7-11,15H,5-6,12H2,1H3

>  <InChI Key>
ASEXGBOOLPFOOK-UHFFFAOYSA-N

