
 CHEMBL337446

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.9736   -0.5674   -4.9163 C   0  0  0  0  0
    5.0742   -0.5050   -3.8903 C   0  0  0  0  0
    6.1266    0.4089   -4.0683 C   0  0  0  0  0
    7.1525    0.4862   -3.1373 C   0  0  0  0  0
    7.1291   -0.3483   -2.0257 C   0  0  0  0  0
    6.0792   -1.2726   -1.8291 C   0  0  0  0  0
    5.0355   -1.3540   -2.7746 C   0  0  0  0  0
    4.0171   -2.2263   -2.6266 N   0  0  0  0  0
    3.9822   -3.0334   -1.5430 C   0  0  0  0  0
    4.9680   -3.0239   -0.5688 C   0  0  0  0  0
    6.0332   -2.1425   -0.7197 C   0  0  0  0  0
    7.0546   -2.0298    0.1914 O   0  0  0  0  0
    7.4030   -3.2070    0.9207 C   0  0  0  0  0
    8.8362   -3.0800    1.3838 C   0  0  0  0  0
    9.7578   -4.1061    1.1488 C   0  0  0  0  0
   11.0819   -4.0004    1.5981 C   0  0  0  0  0
   11.5405   -2.8550    2.2675 C   0  0  0  0  0
   10.6011   -1.8297    2.4925 C   0  0  0  0  0
    9.2697   -1.9439    2.0740 C   0  0  0  0  0
   12.9311   -2.7377    2.7850 C   0  0  0  0  0
   13.0955   -2.2954    4.1224 C   0  0  0  0  0
   14.3502   -2.1670    4.7228 C   0  0  0  0  0
   15.4904   -2.4940    4.0087 C   0  0  0  0  0
   15.3689   -2.9427    2.6956 C   0  0  0  0  0
   14.1082   -3.0634    2.0641 C   0  0  0  0  0
   14.1197   -3.5138    0.6749 C   0  0  0  0  0
   14.9749   -4.4418    0.1993 N   0  0  0  0  0
   14.6108   -4.4630   -1.0897 N   0  0  0  0  0
   13.6244   -3.6319   -1.4352 N   0  0  0  0  0
   13.3078   -3.0038   -0.3108 N   0  0  0  0  0
    2.8346   -3.9946   -1.4544 C   0  0  0  0  0
    4.1474    0.1388   -5.7353 H   0  0  0  0  0
    3.0127   -0.3125   -4.4576 H   0  0  0  0  0
    3.9161   -1.5700   -5.3525 H   0  0  0  0  0
    6.1480    1.0619   -4.9376 H   0  0  0  0  0
    7.9696    1.1891   -3.2745 H   0  0  0  0  0
    7.9424   -0.2831   -1.3048 H   0  0  0  0  0
    4.8828   -3.6819    0.2863 H   0  0  0  0  0
    7.2999   -4.1018    0.2943 H   0  0  0  0  0
    6.7519   -3.3028    1.7980 H   0  0  0  0  0
    9.4596   -5.0014    0.6077 H   0  0  0  0  0
   11.7535   -4.8350    1.4094 H   0  0  0  0  0
   10.8987   -0.9168    3.0057 H   0  0  0  0  0
    8.5760   -1.1306    2.2789 H   0  0  0  0  0
   12.2210   -2.0561    4.7269 H   0  0  0  0  0
   14.4283   -1.8191    5.7497 H   0  0  0  0  0
   16.4717   -2.4039    4.4665 H   0  0  0  0  0
   16.2770   -3.1954    2.1488 H   0  0  0  0  0
   15.0590   -5.0711   -1.7691 H   0  0  0  0  0
    2.4413   -4.0377   -0.4341 H   0  0  0  0  0
    3.1627   -4.9941   -1.7558 H   0  0  0  0  0
    2.0184   -3.6845   -2.1155 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL337446

>  <PubChem CID>
9980879

>  <Formula>
C25H21N5O

>  <Molecular Weight>
407.477000

>  <IUPAC Name>
2,8-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC2=C1N=C(C=C2OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C

>  <Isomeric SMILES>
CC1=CC=CC2=C1N=C(C=C2OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C

>  <InChI Std. ID>
InChI=1S/C25H21N5O/c1-16-6-5-9-22-23(14-17(2)26-24(16)22)31-15-18-10-12-19(13-11-18)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-14H,15H2,1-2H3,(H,27,28,29,30)

>  <InChI Key>
ASIFGKOXGPKZAR-UHFFFAOYSA-N

