
 CHEMBL314859

 56 60  0  0  0  0  0  0  0  0999 V2000
    5.7973    0.0439   -4.8359 C   0  0  0  0  0
    4.6545    0.7335   -4.1066 C   0  0  0  0  0
    5.0820    2.0672   -3.5540 C   0  0  0  0  0
    4.9127    3.1419   -4.3534 N   0  0  0  0  0
    5.2936    4.3553   -3.8833 C   0  0  0  0  0
    5.9053    4.5311   -2.6395 C   0  0  0  0  0
    6.2959    5.9030   -2.1422 C   0  0  0  0  0
    6.2769    6.9865   -3.2215 C   0  0  0  0  0
    5.0370    6.8595   -4.0944 C   0  0  0  0  0
    5.0491    5.5151   -4.8144 C   0  0  0  0  0
    6.0860    3.3976   -1.8342 C   0  0  0  0  0
    5.6466    2.1575   -2.2893 C   0  0  0  0  0
    6.6213    3.6062   -0.5932 O   0  0  0  0  0
    7.4185    2.5700   -0.0172 C   0  0  0  0  0
    8.8269    3.0820    0.1515 C   0  0  0  0  0
    9.1336    3.9993    1.1638 C   0  0  0  0  0
   10.4205    4.5413    1.2703 C   0  0  0  0  0
   11.4420    4.1701    0.3713 C   0  0  0  0  0
   11.1258    3.2178   -0.6167 C   0  0  0  0  0
    9.8347    2.6958   -0.7374 C   0  0  0  0  0
   12.7988    4.7620    0.4037 C   0  0  0  0  0
   13.6283    4.4973    1.5148 C   0  0  0  0  0
   14.9131    5.0345    1.6146 C   0  0  0  0  0
   15.4092    5.8364    0.5954 C   0  0  0  0  0
   14.6231    6.0919   -0.5270 C   0  0  0  0  0
   13.3195    5.5677   -0.6398 C   0  0  0  0  0
   12.5658    5.8781   -1.8519 C   0  0  0  0  0
   13.1161    5.9387   -3.0803 N   0  0  0  0  0
   12.0286    6.2142   -3.8132 N   0  0  0  0  0
   10.8816    6.3468   -3.1398 N   0  0  0  0  0
   11.2155    6.1405   -1.8734 N   0  0  0  0  0
   10.6753    5.7066    2.5268 Cl  0  0  0  0  0
    5.4673   -0.9220   -5.2327 H   0  0  0  0  0
    6.6456   -0.1360   -4.1669 H   0  0  0  0  0
    6.1549    0.6515   -5.6742 H   0  0  0  0  0
    4.2832    0.0924   -3.2969 H   0  0  0  0  0
    3.8153    0.8804   -4.7978 H   0  0  0  0  0
    5.5950    6.1847   -1.3467 H   0  0  0  0  0
    7.3013    5.8717   -1.7049 H   0  0  0  0  0
    6.3098    7.9763   -2.7507 H   0  0  0  0  0
    7.1745    6.9015   -3.8478 H   0  0  0  0  0
    5.0052    7.6713   -4.8300 H   0  0  0  0  0
    4.1357    6.9481   -3.4753 H   0  0  0  0  0
    5.8397    5.5110   -5.5750 H   0  0  0  0  0
    4.0945    5.3750   -5.3333 H   0  0  0  0  0
    5.7093    1.2663   -1.6764 H   0  0  0  0  0
    7.4425    1.6368   -0.5890 H   0  0  0  0  0
    6.9960    2.3264    0.9654 H   0  0  0  0  0
    8.3555    4.3186    1.8531 H   0  0  0  0  0
   11.8829    2.9045   -1.3334 H   0  0  0  0  0
    9.6185    2.0053   -1.5493 H   0  0  0  0  0
   13.2653    3.8669    2.3262 H   0  0  0  0  0
   15.5220    4.8273    2.4915 H   0  0  0  0  0
   16.4071    6.2622    0.6696 H   0  0  0  0  0
   15.0292    6.7165   -1.3209 H   0  0  0  0  0
   12.0679    6.3169   -4.8234 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  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL314859

>  <PubChem CID>
15171415

>  <Formula>
C25H24ClN5O

>  <Molecular Weight>
445.951000

>  <IUPAC Name>
4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(CCCC2)C(=C1)OCC3=CC(=C(C=C3)C4=CC=CC=C4C5=NNN=N5)Cl

>  <Isomeric SMILES>
CCC1=NC2=C(CCCC2)C(=C1)OCC3=CC(=C(C=C3)C4=CC=CC=C4C5=NNN=N5)Cl

>  <InChI Std. ID>
InChI=1S/C25H24ClN5O/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)32-15-16-11-12-19(22(26)13-16)18-7-3-4-8-20(18)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,28,29,30,31)

>  <InChI Key>
KDRYYKNFANUHTJ-UHFFFAOYSA-N

