
 CHEMBL86604

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.9659    0.7963    1.6740 C   0  0  0  0  0
    2.2000    2.2866    1.8611 C   0  0  0  0  0
    2.9975    2.8708    0.7241 C   0  0  0  0  0
    2.2955    3.3401   -0.3306 N   0  0  0  0  0
    2.9799    3.8890   -1.3640 C   0  0  0  0  0
    4.3746    3.9557   -1.3988 C   0  0  0  0  0
    5.1041    4.5955   -2.5552 C   0  0  0  0  0
    4.2383    4.7782   -3.8008 C   0  0  0  0  0
    2.8800    5.3542   -3.4261 C   0  0  0  0  0
    2.1381    4.3851   -2.5109 C   0  0  0  0  0
    5.0817    3.4598   -0.2950 C   0  0  0  0  0
    4.3865    2.9073    0.7771 C   0  0  0  0  0
    6.4406    3.6250   -0.3338 O   0  0  0  0  0
    7.2350    2.7124    0.4209 C   0  0  0  0  0
    8.6872    3.0805    0.2253 C   0  0  0  0  0
    9.5959    2.1817   -0.3428 C   0  0  0  0  0
   10.9443    2.5301   -0.4838 C   0  0  0  0  0
   11.4164    3.7898   -0.0781 C   0  0  0  0  0
   10.4927    4.6929    0.4695 C   0  0  0  0  0
    9.1494    4.3406    0.6291 C   0  0  0  0  0
   12.8493    4.1460   -0.2062 C   0  0  0  0  0
   13.4775    4.2803   -1.4740 C   0  0  0  0  0
   14.8551    4.5683   -1.5482 C   0  0  0  0  0
   15.6148    4.7524   -0.3985 C   0  0  0  0  0
   15.0118    4.6393    0.8471 C   0  0  0  0  0
   13.6466    4.3222    0.9620 C   0  0  0  0  0
   13.0740    4.2048    2.3538 C   0  0  0  0  0
   12.7557    4.1468   -2.7371 C   0  0  0  0  0
   13.2679    3.5579   -3.8360 N   0  0  0  0  0
   12.2517    3.7314   -4.6921 N   0  0  0  0  0
   11.1896    4.3885   -4.2201 N   0  0  0  0  0
   11.5031    4.6685   -2.9625 N   0  0  0  0  0
    1.3739    0.3991    2.5047 H   0  0  0  0  0
    2.9126    0.2470    1.6379 H   0  0  0  0  0
    1.4244    0.5940    0.7437 H   0  0  0  0  0
    2.7117    2.4716    2.8129 H   0  0  0  0  0
    1.2338    2.8021    1.9226 H   0  0  0  0  0
    5.4707    5.5756   -2.2255 H   0  0  0  0  0
    5.9751    3.9898   -2.8324 H   0  0  0  0  0
    4.7489    5.4381   -4.5110 H   0  0  0  0  0
    4.1004    3.8121   -4.3030 H   0  0  0  0  0
    2.2854    5.5401   -4.3273 H   0  0  0  0  0
    3.0148    6.3197   -2.9224 H   0  0  0  0  0
    1.8108    3.5128   -3.0900 H   0  0  0  0  0
    1.2383    4.8751   -2.1209 H   0  0  0  0  0
    4.8882    2.5363    1.6607 H   0  0  0  0  0
    7.0461    1.6873    0.0781 H   0  0  0  0  0
    7.0188    2.7811    1.4935 H   0  0  0  0  0
    9.2659    1.2040   -0.6843 H   0  0  0  0  0
   11.6306    1.8082   -0.9222 H   0  0  0  0  0
   10.8167    5.6841    0.7796 H   0  0  0  0  0
    8.4583    5.0615    1.0620 H   0  0  0  0  0
   15.3410    4.6632   -2.5182 H   0  0  0  0  0
   16.6738    4.9846   -0.4755 H   0  0  0  0  0
   15.6177    4.7899    1.7388 H   0  0  0  0  0
   12.4211    3.3311    2.4434 H   0  0  0  0  0
   12.5181    5.1119    2.6109 H   0  0  0  0  0
   13.8677    4.0774    3.0989 H   0  0  0  0  0
   12.2864    3.3901   -5.6486 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 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 28  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 56  1  0  0  0
 27 57  1  0  0  0
 27 58  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 59  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL86604

>  <PubChem CID>
15171421

>  <Formula>
C26H27N5O

>  <Molecular Weight>
425.536000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(CCCC2)C(=C1)OCC3=CC=C(C=C3)C4=C(C=CC=C4C)C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(CCCC2)C(=C1)OCC3=CC=C(C=C3)C4=C(C=CC=C4C)C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C26H27N5O/c1-3-20-15-24(21-8-4-5-10-23(21)27-20)32-16-18-11-13-19(14-12-18)25-17(2)7-6-9-22(25)26-28-30-31-29-26/h6-7,9,11-15H,3-5,8,10,16H2,1-2H3,(H,28,29,30,31)

>  <InChI Key>
SXMYUTJKMODSLV-UHFFFAOYSA-N

