
 CHEMBL87239

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.1160    0.3607    2.9754 C   0  0  0  0  0
    2.5916    0.7489    1.5841 C   0  0  0  0  0
    3.6202    1.8759    1.6411 C   0  0  0  0  0
    4.0739    2.2906    0.2424 C   0  0  0  0  0
    5.0241    3.4472    0.3407 C   0  0  0  0  0
    4.6030    4.6811    0.3698 N   0  0  0  0  0
    5.7507    5.4190    0.4987 N   0  0  0  0  0
    6.8631    4.5793    0.5402 C   0  0  0  0  0
    8.0366    4.9112    0.6080 O   0  0  0  0  0
    6.3565    3.3050    0.4548 N   0  0  0  0  0
    7.1790    2.1118    0.3829 C   0  0  0  0  0
    7.5296    1.7255   -1.0389 C   0  0  0  0  0
    8.2210    2.6139   -1.8709 C   0  0  0  0  0
    8.5262    2.2698   -3.1900 C   0  0  0  0  0
    8.1800    1.0159   -3.7177 C   0  0  0  0  0
    7.5310    0.1105   -2.8640 C   0  0  0  0  0
    7.1979    0.4629   -1.5481 C   0  0  0  0  0
    8.5316    0.6773   -5.1154 C   0  0  0  0  0
    9.8878    0.8087   -5.5003 C   0  0  0  0  0
   10.3218    0.5340   -6.7981 C   0  0  0  0  0
    9.4109    0.1049   -7.7507 C   0  0  0  0  0
    8.0700   -0.0484   -7.4004 C   0  0  0  0  0
    7.6082    0.2373   -6.0955 C   0  0  0  0  0
    6.1772    0.0772   -5.8445 C   0  0  0  0  0
    5.4109   -0.8496   -6.4533 N   0  0  0  0  0
    4.2195   -0.5704   -5.9083 N   0  0  0  0  0
    4.1949    0.4383   -5.0329 N   0  0  0  0  0
    5.4453    0.8749   -4.9950 N   0  0  0  0  0
    5.7661    6.8567    0.3577 C   0  0  0  0  0
    5.9608    7.3175   -1.1042 C   0  0  0  0  0
    4.8432    6.8518   -2.0546 C   0  0  0  0  0
    3.5091    7.5394   -1.7746 C   0  0  0  0  0
    3.6463    9.0582   -1.8290 C   0  0  0  0  0
    4.7642    9.5702   -0.9241 C   0  0  0  0  0
    6.0878    8.8491   -1.1819 C   0  0  0  0  0
    1.3850   -0.4515    2.9137 H   0  0  0  0  0
    1.6391    1.2088    3.4773 H   0  0  0  0  0
    2.9516    0.0204    3.5952 H   0  0  0  0  0
    1.7282    1.0613    0.9851 H   0  0  0  0  0
    3.0277   -0.1286    1.0931 H   0  0  0  0  0
    4.4861    1.5602    2.2354 H   0  0  0  0  0
    3.1877    2.7419    2.1592 H   0  0  0  0  0
    3.2118    2.6028   -0.3591 H   0  0  0  0  0
    4.5470    1.4503   -0.2721 H   0  0  0  0  0
    6.6404    1.2949    0.8745 H   0  0  0  0  0
    8.1081    2.2794    0.9405 H   0  0  0  0  0
    8.5293    3.5918   -1.5088 H   0  0  0  0  0
    9.0394    3.0029   -3.8097 H   0  0  0  0  0
    7.2622   -0.8812   -3.2226 H   0  0  0  0  0
    6.6726   -0.2632   -0.9312 H   0  0  0  0  0
   10.6290    1.1314   -4.7692 H   0  0  0  0  0
   11.3699    0.6556   -7.0583 H   0  0  0  0  0
    9.7374   -0.1097   -8.7650 H   0  0  0  0  0
    7.3694   -0.3834   -8.1645 H   0  0  0  0  0
    3.3804   -1.0918   -6.1454 H   0  0  0  0  0
    6.6024    7.2315    0.9608 H   0  0  0  0  0
    4.8444    7.2474    0.7979 H   0  0  0  0  0
    6.9028    6.8833   -1.4662 H   0  0  0  0  0
    4.7183    5.7652   -2.0172 H   0  0  0  0  0
    5.1436    7.0797   -3.0862 H   0  0  0  0  0
    2.7675    7.2134   -2.5126 H   0  0  0  0  0
    3.1270    7.2370   -0.7929 H   0  0  0  0  0
    3.8511    9.3636   -2.8627 H   0  0  0  0  0
    2.6969    9.5246   -1.5431 H   0  0  0  0  0
    4.8980   10.6462   -1.0856 H   0  0  0  0  0
    4.4709    9.4471    0.1247 H   0  0  0  0  0
    6.4470    9.1228   -2.1828 H   0  0  0  0  0
    6.8454    9.2049   -0.4736 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 35  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL87239

>  <PubChem CID>
10298977

>  <Formula>
C27H33N7O

>  <Molecular Weight>
471.609000

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

>  <XlogP>
5.6

>  <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)CC5CCCCC5

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5CCCCC5

>  <InChI Std. ID>
InChI=1S/C27H33N7O/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/h7-8,11-12,14-17,20H,2-6,9-10,13,18-19H2,1H3,(H,28,29,31,32)

>  <InChI Key>
BNJBKSRGCZLHDZ-UHFFFAOYSA-N

