
 CHEMBL422593

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.7330   -0.1412    1.9141 C   0  0  0  0  0
    2.4932    0.3672    0.6985 C   0  0  0  0  0
    3.3538    1.5784    1.0499 C   0  0  0  0  0
    4.0854    2.1322   -0.1738 C   0  0  0  0  0
    4.8522    3.3589    0.2279 C   0  0  0  0  0
    4.3236    4.5490    0.1873 N   0  0  0  0  0
    5.3052    5.3611    0.7057 N   0  0  0  0  0
    6.4266    4.6075    1.0430 C   0  0  0  0  0
    7.4848    5.0179    1.4981 O   0  0  0  0  0
    6.1009    3.3116    0.7268 N   0  0  0  0  0
    7.0474    2.2118    0.7809 C   0  0  0  0  0
    7.7964    2.0249   -0.5236 C   0  0  0  0  0
    8.5146    3.0832   -1.0957 C   0  0  0  0  0
    9.1720    2.9265   -2.3174 C   0  0  0  0  0
    9.1612    1.6998   -2.9969 C   0  0  0  0  0
    8.4894    0.6253   -2.3939 C   0  0  0  0  0
    7.8071    0.7868   -1.1792 C   0  0  0  0  0
    9.8603    1.5673   -4.2921 C   0  0  0  0  0
   11.2476    1.8441   -4.3194 C   0  0  0  0  0
   11.9935    1.7694   -5.4965 C   0  0  0  0  0
   11.3728    1.4047   -6.6816 C   0  0  0  0  0
   10.0085    1.1151   -6.6843 C   0  0  0  0  0
    9.2329    1.1960   -5.5062 C   0  0  0  0  0
    7.8038    0.9071   -5.6206 C   0  0  0  0  0
    7.2832    0.0522   -6.5244 N   0  0  0  0  0
    5.9806    0.1588   -6.2313 N   0  0  0  0  0
    5.6659    0.9974   -5.2418 N   0  0  0  0  0
    6.8286    1.4987   -4.8503 N   0  0  0  0  0
    5.2601    6.8013    0.6442 C   0  0  0  0  0
    5.8028    7.3294   -0.6637 C   0  0  0  0  0
    4.9597    7.4803   -1.7736 C   0  0  0  0  0
    5.4647    7.9439   -2.9896 C   0  0  0  0  0
    6.8187    8.2518   -3.1120 C   0  0  0  0  0
    7.6700    8.0903   -2.0206 C   0  0  0  0  0
    7.1668    7.6280   -0.8034 C   0  0  0  0  0
    1.1254   -1.0110    1.6462 H   0  0  0  0  0
    1.0641    0.6307    2.3089 H   0  0  0  0  0
    2.4209   -0.4389    2.7119 H   0  0  0  0  0
    1.7763    0.6335   -0.0866 H   0  0  0  0  0
    3.1253   -0.4367    0.3044 H   0  0  0  0  0
    4.0793    1.3035    1.8257 H   0  0  0  0  0
    2.7209    2.3632    1.4843 H   0  0  0  0  0
    3.3677    2.4087   -0.9543 H   0  0  0  0  0
    4.7587    1.3796   -0.5923 H   0  0  0  0  0
    6.4977    1.2995    1.0348 H   0  0  0  0  0
    7.7746    2.3977    1.5797 H   0  0  0  0  0
    8.5635    4.0549   -0.6094 H   0  0  0  0  0
    9.6868    3.7857   -2.7440 H   0  0  0  0  0
    8.4734   -0.3485   -2.8794 H   0  0  0  0  0
    7.2765   -0.0662   -0.7621 H   0  0  0  0  0
   11.7609    2.1247   -3.3999 H   0  0  0  0  0
   13.0562    1.9974   -5.4825 H   0  0  0  0  0
   11.9437    1.3472   -7.6046 H   0  0  0  0  0
    9.5393    0.8361   -7.6271 H   0  0  0  0  0
    5.2689   -0.3657   -6.7318 H   0  0  0  0  0
    5.8513    7.2055    1.4752 H   0  0  0  0  0
    4.2254    7.1290    0.7944 H   0  0  0  0  0
    3.9056    7.2216   -1.6964 H   0  0  0  0  0
    4.8027    8.0553   -3.8439 H   0  0  0  0  0
    7.2116    8.6062   -4.0610 H   0  0  0  0  0
    8.7286    8.3167   -2.1187 H   0  0  0  0  0
    7.8467    7.4901    0.0356 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  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 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 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 55  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL422593

>  <PubChem CID>
10183373

>  <Formula>
C27H27N7O

>  <Molecular Weight>
465.561000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC=C5

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H27N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,28,29,31,32)

>  <InChI Key>
CLIGTAMVAYBTCT-UHFFFAOYSA-N

