
 CHEMBL1258192

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.6301    1.2528   -0.9337 C   0  0  0  0  0
    2.3914    0.3289    0.0125 C   0  0  0  0  0
    1.4831   -0.7953    0.5027 C   0  0  0  0  0
    3.4749   -0.2890   -0.6942 O   0  0  0  0  0
    4.6681    0.3766   -0.7391 C   0  0  0  0  0
    5.4062    0.2013   -1.9110 C   0  0  0  0  0
    6.6577    0.8050   -2.0627 C   0  0  0  0  0
    7.1926    1.5876   -1.0340 C   0  0  0  0  0
    6.4638    1.7333    0.1530 C   0  0  0  0  0
    5.2111    1.1266    0.3015 C   0  0  0  0  0
    8.5510    2.2305   -1.1769 C   0  0  0  0  0
    9.6574    1.3435   -0.6004 C   0  0  0  0  0
   11.0499    1.9493   -0.7789 C   0  0  0  0  0
   11.2469    3.1968   -0.0669 N   0  0  0  0  0
   11.5424    4.4219   -0.6104 C   0  0  0  0  0
   11.6657    5.2571    0.4806 C   0  0  0  0  0
   11.4301    4.4953    1.6145 C   0  0  0  0  0
   11.1720    3.2195    1.2921 N   0  0  0  0  0
   11.9894    6.6392    0.1586 C   0  0  0  0  0
   12.1688    7.7144    0.8826 N   0  0  0  0  0
   12.4090    8.6791   -0.0852 C   0  0  0  0  0
   12.3843    8.2394   -1.3590 N   0  0  0  0  0
   12.1371    6.9271   -1.1679 N   0  0  0  0  0
   11.9942    5.9683   -2.2107 C   0  0  0  0  0
   11.6842    4.7142   -1.9425 N   0  0  0  0  0
   12.1755    6.3915   -3.5033 N   0  0  0  0  0
   12.6616   10.1101    0.2613 C   0  0  0  0  0
   12.7282   10.6313    1.5413 C   0  0  0  0  0
   12.9785   12.0188    1.4067 C   0  0  0  0  0
   13.0478   12.2638    0.0566 C   0  0  0  0  0
   12.8614   11.1170   -0.6456 O   0  0  0  0  0
    2.2811    2.0518   -1.3033 H   0  0  0  0  0
    0.7724    1.7112   -0.4321 H   0  0  0  0  0
    1.2704    0.7063   -1.8118 H   0  0  0  0  0
    2.7185    0.8911    0.8913 H   0  0  0  0  0
    1.1100   -1.3956   -0.3346 H   0  0  0  0  0
    0.6286   -0.4010    1.0604 H   0  0  0  0  0
    2.0405   -1.4764    1.1548 H   0  0  0  0  0
    5.0021   -0.4094   -2.7138 H   0  0  0  0  0
    7.2100    0.6542   -2.9868 H   0  0  0  0  0
    6.8741    2.3098    0.9790 H   0  0  0  0  0
    4.7059    1.2328    1.2553 H   0  0  0  0  0
    8.5336    3.2058   -0.6750 H   0  0  0  0  0
    8.7470    2.4391   -2.2364 H   0  0  0  0  0
    9.6403    0.3668   -1.1001 H   0  0  0  0  0
    9.4664    1.1502    0.4623 H   0  0  0  0  0
   11.2590    2.1171   -1.8410 H   0  0  0  0  0
   11.8109    1.2553   -0.4024 H   0  0  0  0  0
   11.4336    4.7904    2.6556 H   0  0  0  0  0
   12.1139    7.3970   -3.6534 H   0  0  0  0  0
   11.7465    5.8131   -4.2151 H   0  0  0  0  0
   12.6108   10.0679    2.4572 H   0  0  0  0  0
   13.0936   12.7489    2.1950 H   0  0  0  0  0
   13.2149   13.1513   -0.5375 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  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258192

>  <PubChem CID>
52946213

>  <Formula>
C22H23N7O2

>  <Molecular Weight>
417.473000

>  <IUPAC Name>


>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C22H23N7O2/c1-14(2)31-16-9-7-15(8-10-16)5-3-11-28-20-17(13-24-28)21-25-19(18-6-4-12-30-18)27-29(21)22(23)26-20/h4,6-10,12-14H,3,5,11H2,1-2H3,(H2,23,26)

>  <InChI Key>
AGHKEJJPPICBKN-UHFFFAOYSA-N

