
 CHEMBL1094054

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.7061    0.5833    4.4035 C   0  0  0  0  0
    2.5866    1.7208    3.3931 C   0  0  0  0  0
    3.8136    1.9506    2.4576 C   0  0  0  0  0
    5.0671    2.2589    3.3003 C   0  0  0  0  0
    4.0731    0.6888    1.6110 C   0  0  0  0  0
    3.4581    3.1602    1.5362 C   0  0  0  0  0
    4.5192    3.5500    0.5622 C   0  0  0  0  0
    4.7756    3.1639   -0.7348 C   0  0  0  0  0
    5.8988    3.7822   -1.2206 N   0  0  0  0  0
    6.3252    4.5595   -0.2473 C   0  0  0  0  0
    5.4926    4.4759    0.8406 N   0  0  0  0  0
    7.5348    5.4285   -0.2547 C   0  0  0  0  0
    8.7424    4.7010    0.3434 C   0  0  0  0  0
    9.8940    5.6436    0.5939 C   0  0  0  0  0
    9.8646    6.5079    1.6937 C   0  0  0  0  0
   10.9027    7.4174    1.9069 C   0  0  0  0  0
   12.0055    7.4863    1.0387 C   0  0  0  0  0
   12.0366    6.5972   -0.0450 C   0  0  0  0  0
   10.9896    5.6941   -0.2727 C   0  0  0  0  0
   13.0818    8.4680    1.2905 C   0  0  0  0  0
   13.7274    8.4636    2.5445 C   0  0  0  0  0
   14.6684    9.4353    2.8862 C   0  0  0  0  0
   14.9761   10.4443    1.9840 C   0  0  0  0  0
   14.3709   10.4608    0.7281 C   0  0  0  0  0
   13.4629    9.4570    0.3583 C   0  0  0  0  0
   12.8327    9.4879   -0.8622 O   0  0  0  0  0
   13.6971    9.6539   -2.0029 C   0  0  0  0  0
   14.1496    8.3662   -2.5968 C   0  0  0  0  0
   13.5585    7.7672   -3.6457 N   0  0  0  0  0
   14.3559    6.6941   -3.7736 N   0  0  0  0  0
   15.3776    6.6170   -2.9127 N   0  0  0  0  0
   15.2570    7.6933   -2.1480 N   0  0  0  0  0
    1.7822    0.5109    4.9879 H   0  0  0  0  0
    3.5233    0.7513    5.1094 H   0  0  0  0  0
    2.8568   -0.3824    3.9147 H   0  0  0  0  0
    2.3818    2.6436    3.9517 H   0  0  0  0  0
    1.6966    1.5316    2.7784 H   0  0  0  0  0
    4.9206    3.1579    3.9087 H   0  0  0  0  0
    5.9503    2.4156    2.6730 H   0  0  0  0  0
    5.3155    1.4331    3.9748 H   0  0  0  0  0
    3.2020    0.4438    0.9937 H   0  0  0  0  0
    4.2972   -0.1810    2.2368 H   0  0  0  0  0
    4.9326    0.8165    0.9456 H   0  0  0  0  0
    3.2173    4.0336    2.1586 H   0  0  0  0  0
    2.5432    2.9319    0.9734 H   0  0  0  0  0
    4.2210    2.4578   -1.3402 H   0  0  0  0  0
    5.6066    4.9811    1.7088 H   0  0  0  0  0
    7.3159    6.3482    0.3028 H   0  0  0  0  0
    7.7585    5.7373   -1.2832 H   0  0  0  0  0
    9.0569    3.8856   -0.3212 H   0  0  0  0  0
    8.4771    4.2193    1.2946 H   0  0  0  0  0
    9.0294    6.4890    2.3889 H   0  0  0  0  0
   10.8391    8.0922    2.7589 H   0  0  0  0  0
   12.8829    6.6007   -0.7260 H   0  0  0  0  0
   11.0414    5.0338   -1.1357 H   0  0  0  0  0
   13.4809    7.6958    3.2765 H   0  0  0  0  0
   15.1410    9.4137    3.8660 H   0  0  0  0  0
   15.6788   11.2262    2.2595 H   0  0  0  0  0
   14.5930   11.2896    0.0642 H   0  0  0  0  0
   14.5708   10.2803   -1.7978 H   0  0  0  0  0
   13.1111   10.2036   -2.7497 H   0  0  0  0  0
   14.2006    5.9839   -4.4846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1094054

>  <PubChem CID>
25025863

>  <Formula>
C25H30N6O

>  <Molecular Weight>
430.556000

>  <IUPAC Name>
5-[[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]methyl]-2H-tetrazole

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=C3OCC4=NNN=N4

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=C3OCC4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C25H30N6O/c1-4-25(2,3)15-20-16-26-23(27-20)14-11-18-9-12-19(13-10-18)21-7-5-6-8-22(21)32-17-24-28-30-31-29-24/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,26,27)(H,28,29,30,31)

>  <InChI Key>
BOVVZHBTPIUNQT-UHFFFAOYSA-N

