
 CHEMBL89846

 59 63  0  0  0  0  0  0  0  0999 V2000
    6.3251    0.7392   -5.4411 C   0  0  0  0  0
    5.0654    1.1738   -4.7081 C   0  0  0  0  0
    5.3178    2.3941   -3.8636 C   0  0  0  0  0
    5.1096    3.5926   -4.4461 N   0  0  0  0  0
    5.3310    4.7088   -3.7086 C   0  0  0  0  0
    5.8121    4.6717   -2.3964 C   0  0  0  0  0
    6.0120    5.9390   -1.5997 C   0  0  0  0  0
    6.0049    7.2138   -2.4448 C   0  0  0  0  0
    4.8687    7.1834   -3.4576 C   0  0  0  0  0
    5.0629    6.0134   -4.4157 C   0  0  0  0  0
    6.0382    3.4123   -1.8188 C   0  0  0  0  0
    5.7668    2.2643   -2.5552 C   0  0  0  0  0
    6.4363    3.3998   -0.5071 O   0  0  0  0  0
    7.2900    2.3419   -0.0632 C   0  0  0  0  0
    8.7016    2.8543    0.0807 C   0  0  0  0  0
    9.0332    3.7221    1.1190 C   0  0  0  0  0
   10.3267    4.2645    1.2151 C   0  0  0  0  0
   11.3332    3.9685    0.2661 C   0  0  0  0  0
   10.9919    3.0290   -0.7277 C   0  0  0  0  0
    9.6970    2.4995   -0.8359 C   0  0  0  0  0
   12.6814    4.6053    0.2788 C   0  0  0  0  0
   13.4342    4.5880    1.4765 C   0  0  0  0  0
   14.6677    5.2327    1.5946 C   0  0  0  0  0
   15.2142    5.8877    0.5014 C   0  0  0  0  0
   14.5328    5.8731   -0.7110 C   0  0  0  0  0
   13.2750    5.2427   -0.8446 C   0  0  0  0  0
   12.6736    5.2766   -2.1734 C   0  0  0  0  0
   13.3718    5.0629   -3.3068 N   0  0  0  0  0
   12.3962    5.1767   -4.2152 N   0  0  0  0  0
   11.1786    5.4443   -3.7375 N   0  0  0  0  0
   11.3449    5.5244   -2.4237 N   0  0  0  0  0
   10.5580    5.1617    2.3540 C   0  0  0  0  0
   10.6881    6.3685    2.3449 O   0  0  0  0  0
   10.6190    4.4370    3.4938 O   0  0  0  0  0
    6.1241   -0.1510   -6.0452 H   0  0  0  0  0
    7.1315    0.4989   -4.7398 H   0  0  0  0  0
    6.6864    1.5291   -6.1086 H   0  0  0  0  0
    4.6929    0.3551   -4.0812 H   0  0  0  0  0
    4.2756    1.3945   -5.4358 H   0  0  0  0  0
    5.2050    6.0017   -0.8586 H   0  0  0  0  0
    6.9623    5.8951   -1.0542 H   0  0  0  0  0
    5.9070    8.0889   -1.7924 H   0  0  0  0  0
    6.9614    7.3145   -2.9733 H   0  0  0  0  0
    4.8380    8.1220   -4.0224 H   0  0  0  0  0
    3.9082    7.0890   -2.9354 H   0  0  0  0  0
    5.9110    6.2190   -5.0802 H   0  0  0  0  0
    4.1712    5.9132   -5.0462 H   0  0  0  0  0
    5.8631    1.2726   -2.1354 H   0  0  0  0  0
    7.2742    1.4438   -0.6853 H   0  0  0  0  0
    6.9269    2.0265    0.9227 H   0  0  0  0  0
    8.2782    4.0031    1.8521 H   0  0  0  0  0
   11.7294    2.7224   -1.4686 H   0  0  0  0  0
    9.4716    1.8275   -1.6622 H   0  0  0  0  0
   13.0550    4.0666    2.3548 H   0  0  0  0  0
   15.1965    5.2275    2.5446 H   0  0  0  0  0
   16.1687    6.3990    0.5849 H   0  0  0  0  0
   14.9830    6.3733   -1.5692 H   0  0  0  0  0
   12.5680    5.0638   -5.2112 H   0  0  0  0  0
   10.7856    5.1020    4.1943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  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 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 51  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 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  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 58  1  0  0  0
 30 31  2  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL89846

>  <PubChem CID>
44322239

>  <Formula>
C26H25N5O3

>  <Molecular Weight>
455.518000

>  <IUPAC Name>
5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]benzoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C26H25N5O3/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)34-15-16-11-12-19(22(13-16)26(32)33)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,32,33)(H,28,29,30,31)

>  <InChI Key>
FCWOLXDDSTWLPN-UHFFFAOYSA-N

