
 CHEMBL1089522

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.3829   -1.1705   -2.6420 C   0  0  0  0  0
    3.5955   -0.3646   -1.3654 C   0  0  0  0  0
    4.1868    1.0687   -1.5353 C   0  0  0  0  0
    5.5688    0.9925   -2.2140 C   0  0  0  0  0
    3.2483    1.9272   -2.4057 C   0  0  0  0  0
    4.3080    1.6710   -0.1006 C   0  0  0  0  0
    4.8681    3.0509   -0.0320 C   0  0  0  0  0
    4.2739    4.2936   -0.0591 C   0  0  0  0  0
    5.2135    5.2876    0.0140 N   0  0  0  0  0
    6.3749    4.6754    0.1051 C   0  0  0  0  0
    6.2066    3.3141    0.1174 N   0  0  0  0  0
    7.7165    5.3183    0.1694 C   0  0  0  0  0
    8.2622    5.5815   -1.2376 C   0  0  0  0  0
    9.6556    6.1652   -1.2210 C   0  0  0  0  0
    9.8894    7.4289   -0.6656 C   0  0  0  0  0
   11.1766    7.9710   -0.6466 C   0  0  0  0  0
   12.2515    7.2600   -1.1973 C   0  0  0  0  0
   12.0232    6.0011   -1.7674 C   0  0  0  0  0
   10.7320    5.4604   -1.7756 C   0  0  0  0  0
   13.5503    7.8296   -1.1663 N   0  0  0  0  0
   14.7282    7.3283   -1.6678 C   0  0  0  0  0
   15.7234    8.1510   -1.4244 N   0  0  0  0  0
   15.1098    9.1697   -0.7632 C   0  0  0  0  0
   13.7967    9.0306   -0.5829 N   0  0  0  0  0
    2.9614   -2.1501   -2.3922 H   0  0  0  0  0
    4.3222   -1.3476   -3.1725 H   0  0  0  0  0
    2.6818   -0.6793   -3.3219 H   0  0  0  0  0
    4.2526   -0.9484   -0.7072 H   0  0  0  0  0
    2.6293   -0.2950   -0.8483 H   0  0  0  0  0
    6.2654    0.3881   -1.6228 H   0  0  0  0  0
    6.0117    1.9850   -2.3465 H   0  0  0  0  0
    5.5052    0.5511   -3.2137 H   0  0  0  0  0
    2.2519    2.0006   -1.9563 H   0  0  0  0  0
    3.1339    1.5099   -3.4112 H   0  0  0  0  0
    3.6339    2.9433   -2.5378 H   0  0  0  0  0
    4.9296    1.0106    0.5199 H   0  0  0  0  0
    3.3170    1.6802    0.3737 H   0  0  0  0  0
    3.2193    4.5247   -0.1441 H   0  0  0  0  0
    6.9460    2.6291    0.1863 H   0  0  0  0  0
    8.4094    4.6830    0.7350 H   0  0  0  0  0
    7.6275    6.2579    0.7283 H   0  0  0  0  0
    7.6012    6.2658   -1.7856 H   0  0  0  0  0
    8.2633    4.6447   -1.8111 H   0  0  0  0  0
    9.0685    8.0070   -0.2445 H   0  0  0  0  0
   11.3219    8.9547   -0.2024 H   0  0  0  0  0
   12.8190    5.4108   -2.2113 H   0  0  0  0  0
   10.5738    4.4818   -2.2252 H   0  0  0  0  0
   14.8068    6.3872   -2.1899 H   0  0  0  0  0
   15.6364   10.0435   -0.4002 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089522

>  <PubChem CID>
46884662

>  <Formula>
C19H25N5

>  <Molecular Weight>
323.444000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)N3C=NC=N3

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)N3C=NC=N3

>  <InChI Std. ID>
InChI=1S/C19H25N5/c1-4-19(2,3)11-16-12-21-18(23-16)10-7-15-5-8-17(9-6-15)24-14-20-13-22-24/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3,(H,21,23)

>  <InChI Key>
FUZUDDMIKYZEQI-UHFFFAOYSA-N

