
 CHEMBL86741

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.9902    0.0365    2.0575 C   0  0  0  0  0
    2.6713    0.4884    0.7748 C   0  0  0  0  0
    3.5032    1.7484    1.0024 C   0  0  0  0  0
    4.1591    2.2355   -0.2896 C   0  0  0  0  0
    4.9224    3.4996   -0.0148 C   0  0  0  0  0
    4.3682    4.6745   -0.1066 N   0  0  0  0  0
    5.3693    5.5449    0.2748 N   0  0  0  0  0
    6.5265    4.8336    0.6167 C   0  0  0  0  0
    7.6186    5.2308    0.9973 O   0  0  0  0  0
    6.1985    3.5075    0.4085 N   0  0  0  0  0
    7.1616    2.4244    0.4959 C   0  0  0  0  0
    7.8008    2.1174   -0.8433 C   0  0  0  0  0
    8.4301    3.1267   -1.5843 C   0  0  0  0  0
    8.9671    2.8603   -2.8451 C   0  0  0  0  0
    8.9200    1.5714   -3.3952 C   0  0  0  0  0
    8.3489    0.5484   -2.6229 C   0  0  0  0  0
    7.7880    0.8181   -1.3671 C   0  0  0  0  0
    9.4714    1.3229   -4.7420 C   0  0  0  0  0
   10.8460    1.5823   -4.9481 C   0  0  0  0  0
   11.4526    1.3963   -6.1909 C   0  0  0  0  0
   10.7005    0.9360   -7.2618 C   0  0  0  0  0
    9.3441    0.6629   -7.0858 C   0  0  0  0  0
    8.7084    0.8553   -5.8396 C   0  0  0  0  0
    7.2748    0.5759   -5.7616 C   0  0  0  0  0
    6.6501   -0.3513   -6.5153 N   0  0  0  0  0
    5.3912   -0.2021   -6.0827 N   0  0  0  0  0
    5.1959    0.7289   -5.1462 N   0  0  0  0  0
    6.3975    1.2490   -4.9413 N   0  0  0  0  0
    5.2036    6.9398    0.2227 C   0  0  0  0  0
    3.9874    7.4725   -0.2074 C   0  0  0  0  0
    3.8302    8.8556   -0.2857 C   0  0  0  0  0
    4.8882    9.6796    0.0689 C   0  0  0  0  0
    6.0606    9.0802    0.4893 C   0  0  0  0  0
    6.2346    7.7440    0.5719 N   0  0  0  0  0
    1.4028   -0.8691    1.8774 H   0  0  0  0  0
    1.3136    0.8099    2.4354 H   0  0  0  0  0
    2.7268   -0.1849    2.8365 H   0  0  0  0  0
    1.9080    0.6775    0.0111 H   0  0  0  0  0
    3.3124   -0.3187    0.4021 H   0  0  0  0  0
    4.2715    1.5523    1.7605 H   0  0  0  0  0
    2.8633    2.5421    1.4094 H   0  0  0  0  0
    3.3964    2.4464   -1.0479 H   0  0  0  0  0
    4.8246    1.4682   -0.6946 H   0  0  0  0  0
    6.6436    1.5385    0.8782 H   0  0  0  0  0
    7.9490    2.6875    1.2112 H   0  0  0  0  0
    8.4987    4.1428   -1.2005 H   0  0  0  0  0
    9.4122    3.6805   -3.4057 H   0  0  0  0  0
    8.3146   -0.4693   -3.0068 H   0  0  0  0  0
    7.3291    0.0016   -0.8144 H   0  0  0  0  0
   11.4592    1.9374   -4.1202 H   0  0  0  0  0
   12.5103    1.6127   -6.3175 H   0  0  0  0  0
   11.1633    0.7916   -8.2345 H   0  0  0  0  0
    8.7701    0.3081   -7.9411 H   0  0  0  0  0
    4.6251   -0.7625   -6.4449 H   0  0  0  0  0
    3.1656    6.8222   -0.4906 H   0  0  0  0  0
    2.8897    9.2803   -0.6249 H   0  0  0  0  0
    4.8036   10.7587    0.0180 H   0  0  0  0  0
    6.9229    9.6741    0.7791 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  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86741

>  <PubChem CID>
14956774

>  <Formula>
C25H24N8O

>  <Molecular Weight>
452.522000

>  <IUPAC Name>
5-butyl-2-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=CC=CC=N5

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C25H24N8O/c1-2-3-10-23-29-33(22-11-6-7-16-26-22)25(34)32(23)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-27-30-31-28-24/h4-9,11-16H,2-3,10,17H2,1H3,(H,27,28,30,31)

>  <InChI Key>
ANFUBGXTPBQOPP-UHFFFAOYSA-N

