
 CHEMBL336167

 52 56  0  0  0  0  0  0  0  0999 V2000
    5.4396    4.5621   -3.4990 C   0  0  0  0  0
    4.9532    3.4505   -2.5822 C   0  0  0  0  0
    4.5413    3.9825   -1.2346 C   0  0  0  0  0
    5.4802    3.9945   -0.2679 N   0  0  0  0  0
    5.1772    4.5049    0.9340 C   0  0  0  0  0
    3.9046    5.0219    1.2698 C   0  0  0  0  0
    3.7354    5.5078    2.6051 C   0  0  0  0  0
    4.7897    5.5029    3.5274 C   0  0  0  0  0
    6.0313    5.0166    3.1549 C   0  0  0  0  0
    6.2046    4.5198    1.8665 C   0  0  0  0  0
    2.2271    6.1114    3.2166 Cl  0  0  0  0  0
    2.9392    4.9978    0.2186 C   0  0  0  0  0
    3.2706    4.4914   -1.0366 C   0  0  0  0  0
    1.7395    5.6306    0.4171 O   0  0  0  0  0
    0.5615    5.0006   -0.0896 C   0  0  0  0  0
   -0.5236    6.0502   -0.1155 C   0  0  0  0  0
   -0.7608    6.7952   -1.2777 C   0  0  0  0  0
   -1.6972    7.8331   -1.2771 C   0  0  0  0  0
   -2.4215    8.1602   -0.1188 C   0  0  0  0  0
   -2.1997    7.3868    1.0325 C   0  0  0  0  0
   -1.2528    6.3557    1.0392 C   0  0  0  0  0
   -3.3760    9.2902   -0.1282 C   0  0  0  0  0
   -4.4533    9.2409   -1.0415 C   0  0  0  0  0
   -5.4009   10.2636   -1.1190 C   0  0  0  0  0
   -5.3016   11.3630   -0.2778 C   0  0  0  0  0
   -4.2539   11.4374    0.6392 C   0  0  0  0  0
   -3.2809   10.4193    0.7234 C   0  0  0  0  0
   -2.2141   10.6003    1.7019 C   0  0  0  0  0
   -0.9184   10.3022    1.5138 N   0  0  0  0  0
   -0.4217   10.6172    2.7162 N   0  0  0  0  0
   -1.2861   11.1498    3.5881 N   0  0  0  0  0
   -2.4454   11.1495    2.9466 N   0  0  0  0  0
    5.7339    4.1508   -4.4696 H   0  0  0  0  0
    6.3062    5.0771   -3.0705 H   0  0  0  0  0
    4.6569    5.3088   -3.6704 H   0  0  0  0  0
    5.7523    2.7112   -2.4496 H   0  0  0  0  0
    4.1120    2.9210   -3.0449 H   0  0  0  0  0
    4.6443    5.8774    4.5380 H   0  0  0  0  0
    6.8607    5.0152    3.8575 H   0  0  0  0  0
    7.1807    4.1339    1.5749 H   0  0  0  0  0
    2.5860    4.5324   -1.8737 H   0  0  0  0  0
    0.2741    4.1727    0.5690 H   0  0  0  0  0
    0.6788    4.5967   -1.0996 H   0  0  0  0  0
   -0.1974    6.5949   -2.1856 H   0  0  0  0  0
   -1.8362    8.4137   -2.1872 H   0  0  0  0  0
   -2.7408    7.6061    1.9506 H   0  0  0  0  0
   -1.0672    5.8114    1.9628 H   0  0  0  0  0
   -4.5621    8.3822   -1.7030 H   0  0  0  0  0
   -6.2160   10.1958   -1.8349 H   0  0  0  0  0
   -6.0352   12.1633   -0.3325 H   0  0  0  0  0
   -4.1889   12.3099    1.2887 H   0  0  0  0  0
    0.5525   10.4616    2.9557 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 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 12  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
  9 39  1  0  0  0
 10 40  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  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 52  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL336167

>  <PubChem CID>
11754802

>  <Formula>
C25H20ClN5O

>  <Molecular Weight>
441.919000

>  <IUPAC Name>
5-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(C(=CC=C2)Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(C(=CC=C2)Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H20ClN5O/c1-2-18-14-23(24-21(26)8-5-9-22(24)27-18)32-15-16-10-12-17(13-11-16)19-6-3-4-7-20(19)25-28-30-31-29-25/h3-14H,2,15H2,1H3,(H,28,29,30,31)

>  <InChI Key>
YXSJOABXRQMQKO-UHFFFAOYSA-N

