
 CHEMBL90513

 54 59  0  0  0  0  0  0  0  0999 V2000
    1.3269    7.3977   -5.9330 C   0  0  0  0  0
    1.9247    6.1267   -5.3565 C   0  0  0  0  0
    2.5379    6.3796   -3.9904 C   0  0  0  0  0
    3.5886    7.1467   -3.9210 N   0  0  0  0  0
    4.1089    7.3515   -2.6758 C   0  0  0  0  0
    5.1779    8.1019   -2.2459 C   0  0  0  0  0
    5.2163    7.9255   -0.8552 C   0  0  0  0  0
    4.2491    7.1256   -0.4038 N   0  0  0  0  0
    3.5632    6.7627   -1.5327 N   0  0  0  0  0
    2.4275    5.9166   -1.6079 C   0  0  0  0  0
    1.8868    5.7050   -2.8214 C   0  0  0  0  0
    1.9650    5.3794   -0.4034 N   0  0  0  0  0
    0.6146    4.9418   -0.1107 C   0  0  0  0  0
   -0.3643    6.0870   -0.1884 C   0  0  0  0  0
   -1.3846    6.0837   -1.1445 C   0  0  0  0  0
   -2.2960    7.1514   -1.2364 C   0  0  0  0  0
   -2.1946    8.2651   -0.3927 C   0  0  0  0  0
   -1.1741    8.2447    0.5794 C   0  0  0  0  0
   -0.2770    7.1751    0.6836 C   0  0  0  0  0
   -3.0476    9.4879   -0.5095 C   0  0  0  0  0
   -4.3808    9.3725   -0.7091 C   0  0  0  0  0
   -5.1941    8.1693   -0.9264 C   0  0  0  0  0
   -6.5110    8.1693   -0.4382 C   0  0  0  0  0
   -7.3822    7.1126   -0.7181 C   0  0  0  0  0
   -6.9594    6.0513   -1.5133 C   0  0  0  0  0
   -5.6603    6.0416   -2.0163 C   0  0  0  0  0
   -4.7787    7.0901   -1.7125 C   0  0  0  0  0
   -3.3937    6.9676   -2.2068 C   0  0  0  0  0
   -3.1632    6.5164   -3.3238 O   0  0  0  0  0
   -2.4852   10.8203   -0.3803 C   0  0  0  0  0
   -3.1234   11.9437   -0.0035 N   0  0  0  0  0
   -2.1126   12.8234   -0.0760 N   0  0  0  0  0
   -0.9320   12.3315   -0.4634 N   0  0  0  0  0
   -1.1589   11.0427   -0.6695 N   0  0  0  0  0
    0.9062    7.2036   -6.9241 H   0  0  0  0  0
    2.0829    8.1833   -6.0336 H   0  0  0  0  0
    0.5297    7.7825   -5.2893 H   0  0  0  0  0
    2.7113    5.7473   -6.0186 H   0  0  0  0  0
    1.1518    5.3541   -5.2896 H   0  0  0  0  0
    5.8324    8.6952   -2.8664 H   0  0  0  0  0
    5.9140    8.3521   -0.1461 H   0  0  0  0  0
    1.0247    5.0788   -2.9927 H   0  0  0  0  0
    2.4445    5.8219    0.3870 H   0  0  0  0  0
    0.5826    4.5162    0.8995 H   0  0  0  0  0
    0.3282    4.1311   -0.7913 H   0  0  0  0  0
   -1.4874    5.2405   -1.8265 H   0  0  0  0  0
   -1.0478    9.0795    1.2684 H   0  0  0  0  0
    0.5081    7.2143    1.4364 H   0  0  0  0  0
   -4.9723   10.2900   -0.7514 H   0  0  0  0  0
   -6.8758    9.0004    0.1636 H   0  0  0  0  0
   -8.3962    7.1267   -0.3258 H   0  0  0  0  0
   -7.6383    5.2335   -1.7420 H   0  0  0  0  0
   -5.3280    5.2103   -2.6357 H   0  0  0  0  0
   -2.2306   13.8063    0.1525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 30  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL90513

>  <PubChem CID>
10366402

>  <Formula>
C25H20N8O

>  <Molecular Weight>
448.490000

>  <IUPAC Name>
2-[[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-5-(2H-tetrazol-5-yl)dibenzo[1,2-e:1',2'-f][7]annulen-11-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NC2=CC=NN2C(=C1)NCC3=CC4=C(C=C3)C(=CC5=CC=CC=C5C4=O)C6=NNN=N6

>  <Isomeric SMILES>
CCC1=NC2=CC=NN2C(=C1)NCC3=CC4=C(C=C3)C(=CC5=CC=CC=C5C4=O)C6=NNN=N6

>  <InChI Std. ID>
InChI=1S/C25H20N8O/c1-2-17-13-23(33-22(28-17)9-10-27-33)26-14-15-7-8-19-20(11-15)24(34)18-6-4-3-5-16(18)12-21(19)25-29-31-32-30-25/h3-13,26H,2,14H2,1H3,(H,29,30,31,32)

>  <InChI Key>
ANIKSCLODKRPIM-UHFFFAOYSA-N

