
 CHEMBL87034

 60 64  0  0  0  0  0  0  0  0999 V2000
    5.7053    0.8842   -4.9196 C   0  0  0  0  0
    4.5644    1.2738   -3.9930 C   0  0  0  0  0
    4.9107    2.4897   -3.1741 C   0  0  0  0  0
    4.6180    3.6909   -3.7173 N   0  0  0  0  0
    4.9128    4.8043   -3.0043 C   0  0  0  0  0
    5.5490    4.7633   -1.7601 C   0  0  0  0  0
    5.8545    6.0269   -0.9929 C   0  0  0  0  0
    5.7410    7.3016   -1.8298 C   0  0  0  0  0
    4.4769    7.2744   -2.6771 C   0  0  0  0  0
    4.5388    6.1089   -3.6588 C   0  0  0  0  0
    5.8427    3.5045   -1.2140 C   0  0  0  0  0
    5.5120    2.3564   -1.9272 C   0  0  0  0  0
    6.3612    3.5024    0.0539 O   0  0  0  0  0
    7.2448    2.4495    0.4406 C   0  0  0  0  0
    8.6777    2.8864    0.2681 C   0  0  0  0  0
    9.2855    3.7176    1.2179 C   0  0  0  0  0
   10.5994    4.1605    1.0382 C   0  0  0  0  0
   11.3371    3.7851   -0.0946 C   0  0  0  0  0
   10.7232    2.9439   -1.0366 C   0  0  0  0  0
    9.4081    2.5037   -0.8621 C   0  0  0  0  0
   12.6837    4.3335   -0.3411 C   0  0  0  0  0
   13.8135    4.0813    0.4681 C   0  0  0  0  0
   15.0329    4.7250    0.1721 C   0  0  0  0  0
   15.1516    5.6107   -0.9003 C   0  0  0  0  0
   14.0508    5.8421   -1.7147 C   0  0  0  0  0
   12.8349    5.2132   -1.4349 C   0  0  0  0  0
   16.3904    6.1659   -1.0640 O   0  0  0  0  0
   16.4382    7.3734   -1.8166 C   0  0  0  0  0
   13.7919    3.1841    1.6163 C   0  0  0  0  0
   13.1698    1.9943    1.6688 N   0  0  0  0  0
   13.4900    1.6121    2.9118 N   0  0  0  0  0
   14.2708    2.4480    3.6029 N   0  0  0  0  0
   14.4822    3.4627    2.7772 N   0  0  0  0  0
    5.4314    0.0027   -5.5079 H   0  0  0  0  0
    6.6134    0.6474   -4.3548 H   0  0  0  0  0
    5.9451    1.6956   -5.6154 H   0  0  0  0  0
    4.3113    0.4351   -3.3339 H   0  0  0  0  0
    3.6671    1.4849   -4.5870 H   0  0  0  0  0
    5.1550    6.0905   -0.1501 H   0  0  0  0  0
    6.8699    5.9785   -0.5815 H   0  0  0  0  0
    5.7384    8.1768   -1.1705 H   0  0  0  0  0
    6.6171    7.3966   -2.4842 H   0  0  0  0  0
    4.3672    8.2157   -3.2270 H   0  0  0  0  0
    3.5981    7.1750   -2.0275 H   0  0  0  0  0
    5.2813    6.3226   -4.4374 H   0  0  0  0  0
    3.5662    6.0047   -4.1543 H   0  0  0  0  0
    5.6722    1.3626   -1.5322 H   0  0  0  0  0
    7.0656    1.4940   -0.0598 H   0  0  0  0  0
    7.0615    2.2539    1.5043 H   0  0  0  0  0
    8.7320    4.0416    2.0966 H   0  0  0  0  0
   11.0385    4.8228    1.7815 H   0  0  0  0  0
   11.2678    2.6371   -1.9276 H   0  0  0  0  0
    8.9564    1.8727   -1.6239 H   0  0  0  0  0
   15.9101    4.5391    0.7913 H   0  0  0  0  0
   14.1008    6.5006   -2.5752 H   0  0  0  0  0
   11.9796    5.4293   -2.0747 H   0  0  0  0  0
   17.4536    7.7740   -1.7414 H   0  0  0  0  0
   15.7518    8.1224   -1.4066 H   0  0  0  0  0
   16.2328    7.1882   -2.8756 H   0  0  0  0  0
   13.1632    0.7363    3.3093 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  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 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 19 20  2  0  0  0
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 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 29  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  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 60  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL87034

>  <PubChem CID>
15171409

>  <Formula>
C26H27N5O2

>  <Molecular Weight>
441.535000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H27N5O2/c1-3-19-14-25(22-6-4-5-7-24(22)27-19)33-16-17-8-10-18(11-9-17)21-13-12-20(32-2)15-23(21)26-28-30-31-29-26/h8-15H,3-7,16H2,1-2H3,(H,28,29,30,31)

>  <InChI Key>
IESGAEKHJLQYRM-UHFFFAOYSA-N

