
 CHEMBL70029

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.5332    3.3296    3.5031 C   0  0  0  0  0
    3.0239    3.1197    3.2918 C   0  0  0  0  0
    3.3714    3.0380    1.8063 C   0  0  0  0  0
    4.8698    2.8206    1.5978 C   0  0  0  0  0
    5.2132    2.7481    0.1130 C   0  0  0  0  0
    6.6265    2.5597   -0.0975 N   0  0  0  0  0
    7.5901    3.5606   -0.1891 C   0  0  0  0  0
    7.4141    4.7652   -0.0855 O   0  0  0  0  0
    8.7790    2.8999   -0.3935 N   0  0  0  0  0
    8.4771    1.5888   -0.3591 C   0  0  0  0  0
    7.2141    1.3241   -0.1726 N   0  0  0  0  0
    9.5021    0.4956   -0.4831 C   0  0  0  0  0
    9.2687   -0.3398   -1.7399 C   0  0  0  0  0
   10.2660   -1.4958   -1.8208 C   0  0  0  0  0
   10.0370   -2.3493   -3.0570 C   0  0  0  0  0
   10.0289    3.5901   -0.6424 C   0  0  0  0  0
   10.1433    4.0239   -2.0864 C   0  0  0  0  0
    9.5547    5.2268   -2.4987 C   0  0  0  0  0
    9.5525    5.5954   -3.8440 C   0  0  0  0  0
   10.1413    4.7748   -4.8163 C   0  0  0  0  0
   10.7664    3.5905   -4.3952 C   0  0  0  0  0
   10.7597    3.2128   -3.0467 C   0  0  0  0  0
   10.0814    5.1587   -6.2382 C   0  0  0  0  0
   10.7939    6.3105   -6.6405 C   0  0  0  0  0
   10.7802    6.7564   -7.9623 C   0  0  0  0  0
   10.0573    6.0565   -8.9181 C   0  0  0  0  0
    9.3495    4.9121   -8.5491 C   0  0  0  0  0
    9.3414    4.4502   -7.2155 C   0  0  0  0  0
    8.5413    3.2643   -6.9103 C   0  0  0  0  0
    8.2882    2.2803   -7.7967 N   0  0  0  0  0
    7.5236    1.4749   -7.0463 N   0  0  0  0  0
    7.2847    1.8831   -5.7987 N   0  0  0  0  0
    7.9227    3.0402   -5.7016 N   0  0  0  0  0
    1.3066    3.3880    4.5722 H   0  0  0  0  0
    0.9566    2.5017    3.0781 H   0  0  0  0  0
    1.1972    4.2594    3.0330 H   0  0  0  0  0
    3.3330    2.1980    3.7980 H   0  0  0  0  0
    3.5732    3.9461    3.7574 H   0  0  0  0  0
    3.0608    3.9632    1.3052 H   0  0  0  0  0
    2.8128    2.2162    1.3417 H   0  0  0  0  0
    5.1847    1.8944    2.0941 H   0  0  0  0  0
    5.4324    3.6366    2.0681 H   0  0  0  0  0
    4.9195    3.6814   -0.3813 H   0  0  0  0  0
    4.6801    1.9242   -0.3741 H   0  0  0  0  0
    9.4090   -0.1394    0.4064 H   0  0  0  0  0
   10.5174    0.8967   -0.4851 H   0  0  0  0  0
    9.3582    0.2960   -2.6290 H   0  0  0  0  0
    8.2462   -0.7376   -1.7415 H   0  0  0  0  0
   10.1757   -2.1269   -0.9286 H   0  0  0  0  0
   11.2897   -1.1038   -1.8375 H   0  0  0  0  0
    9.0316   -2.7823   -3.0538 H   0  0  0  0  0
   10.7596   -3.1706   -3.0883 H   0  0  0  0  0
   10.1547   -1.7571   -3.9697 H   0  0  0  0  0
   10.8771    2.9542   -0.3725 H   0  0  0  0  0
   10.0783    4.4738    0.0064 H   0  0  0  0  0
    9.0555    5.8727   -1.7779 H   0  0  0  0  0
    9.0526    6.5172   -4.1347 H   0  0  0  0  0
   11.2371    2.9351   -5.1253 H   0  0  0  0  0
   11.2190    2.2691   -2.7634 H   0  0  0  0  0
   11.3718    6.8714   -5.9069 H   0  0  0  0  0
   11.3326    7.6496   -8.2406 H   0  0  0  0  0
   10.0375    6.3989   -9.9499 H   0  0  0  0  0
    8.7818    4.3817   -9.3133 H   0  0  0  0  0
    7.1425    0.6033   -7.4028 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 12  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 49  1  0  0  0
 14 50  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL70029

>  <PubChem CID>
10160805

>  <Formula>
C25H31N7O

>  <Molecular Weight>
445.571000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCN1C(=O)N(C(=N1)CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

>  <Isomeric SMILES>
CCCCCN1C(=O)N(C(=N1)CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C25H31N7O/c1-3-5-9-17-32-25(33)31(23(28-32)12-6-4-2)18-19-13-15-20(16-14-19)21-10-7-8-11-22(21)24-26-29-30-27-24/h7-8,10-11,13-16H,3-6,9,12,17-18H2,1-2H3,(H,26,27,29,30)

>  <InChI Key>
BXGAVTTWVWGFOA-UHFFFAOYSA-N

