
 CHEMBL338900

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.2916   -0.6362   -3.2090 C   0  0  0  0  0
    4.5920   -0.1688   -3.8432 C   0  0  0  0  0
    4.8469    1.2904   -3.5674 C   0  0  0  0  0
    4.3093    2.1731   -4.4369 N   0  0  0  0  0
    4.4865    3.4847   -4.2199 C   0  0  0  0  0
    5.2268    3.9792   -3.1264 C   0  0  0  0  0
    5.3842    5.3755   -2.9894 C   0  0  0  0  0
    4.8038    6.2550   -3.9017 C   0  0  0  0  0
    4.0434    5.7625   -4.9558 C   0  0  0  0  0
    3.9085    4.3813   -5.1100 C   0  0  0  0  0
    3.5078    6.7097   -5.7832 O   0  0  0  0  0
    2.3844    6.2991   -6.5563 C   0  0  0  0  0
    5.7756    3.0385   -2.2238 C   0  0  0  0  0
    5.5662    1.6820   -2.4457 C   0  0  0  0  0
    6.4429    3.5611   -1.1459 O   0  0  0  0  0
    7.3414    2.7590   -0.3834 C   0  0  0  0  0
    8.7685    3.1222   -0.7112 C   0  0  0  0  0
    9.5337    3.8816    0.1809 C   0  0  0  0  0
   10.8524    4.2255   -0.1295 C   0  0  0  0  0
   11.4436    3.8227   -1.3379 C   0  0  0  0  0
   10.6736    3.0509   -2.2212 C   0  0  0  0  0
    9.3504    2.7126   -1.9174 C   0  0  0  0  0
   12.8399    4.1912   -1.6486 C   0  0  0  0  0
   13.8545    3.7338   -0.7776 C   0  0  0  0  0
   15.2017    4.0227   -1.0012 C   0  0  0  0  0
   15.5717    4.7711   -2.1098 C   0  0  0  0  0
   14.5929    5.2305   -2.9904 C   0  0  0  0  0
   13.2255    4.9596   -2.7734 C   0  0  0  0  0
   12.2659    5.5134   -3.7254 C   0  0  0  0  0
   12.5006    5.6274   -5.0478 N   0  0  0  0  0
   11.3485    6.1882   -5.4425 N   0  0  0  0  0
   10.4592    6.4462   -4.4814 N   0  0  0  0  0
   11.0398    6.0228   -3.3681 N   0  0  0  0  0
    3.1184   -1.6929   -3.4356 H   0  0  0  0  0
    2.4385   -0.0629   -3.5870 H   0  0  0  0  0
    3.3173   -0.5214   -2.1203 H   0  0  0  0  0
    4.5473   -0.3251   -4.9274 H   0  0  0  0  0
    5.4298   -0.7735   -3.4759 H   0  0  0  0  0
    5.9688    5.7832   -2.1661 H   0  0  0  0  0
    4.9368    7.3272   -3.7805 H   0  0  0  0  0
    3.3515    3.9618   -5.9413 H   0  0  0  0  0
    1.9791    7.1856   -7.0528 H   0  0  0  0  0
    1.5964    5.8827   -5.9192 H   0  0  0  0  0
    2.6779    5.5891   -7.3363 H   0  0  0  0  0
    5.9217    0.9136   -1.7714 H   0  0  0  0  0
    7.2061    1.6792   -0.4780 H   0  0  0  0  0
    7.1388    2.9826    0.6707 H   0  0  0  0  0
    9.1075    4.2239    1.1219 H   0  0  0  0  0
   11.4175    4.8299    0.5785 H   0  0  0  0  0
   11.0953    2.7168   -3.1669 H   0  0  0  0  0
    8.7747    2.1375   -2.6383 H   0  0  0  0  0
   13.5906    3.1301    0.0901 H   0  0  0  0  0
   15.9578    3.6580   -0.3109 H   0  0  0  0  0
   16.6187    5.0003   -2.2919 H   0  0  0  0  0
   14.9005    5.8207   -3.8530 H   0  0  0  0  0
   11.1603    6.4117   -6.4158 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 14  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL338900

>  <PubChem CID>
10435012

>  <Formula>
C26H23N5O2

>  <Molecular Weight>
437.503000

>  <IUPAC Name>
2-ethyl-7-methoxy-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H23N5O2/c1-3-19-14-25(23-13-12-20(32-2)15-24(23)27-19)33-16-17-8-10-18(11-9-17)21-6-4-5-7-22(21)26-28-30-31-29-26/h4-15H,3,16H2,1-2H3,(H,28,29,30,31)

>  <InChI Key>
CONFRUZBBKSUKV-UHFFFAOYSA-N

