
 CHEMBL89143

 61 65  0  0  0  0  0  0  0  0999 V2000
    7.3487   -2.1439    3.8006 C   0  0  0  0  0
    6.3265   -2.2337    2.6779 C   0  0  0  0  0
    6.9241   -1.8191    1.3592 C   0  0  0  0  0
    7.4801   -2.7925    0.6071 N   0  0  0  0  0
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    7.5761    1.1508   -0.7159 O   0  0  0  0  0
    7.5751    2.2418    0.2046 C   0  0  0  0  0
    8.8854    2.9799    0.0903 C   0  0  0  0  0
    9.0628    3.9791   -0.8693 C   0  0  0  0  0
   10.3009    4.6291   -0.9948 C   0  0  0  0  0
   11.4003    4.3089   -0.1714 C   0  0  0  0  0
   11.1823    3.3262    0.8137 C   0  0  0  0  0
    9.9572    2.6576    0.9288 C   0  0  0  0  0
   12.7334    4.9558   -0.2922 C   0  0  0  0  0
   12.8157    6.3635   -0.2054 C   0  0  0  0  0
   14.0332    7.0421   -0.3046 C   0  0  0  0  0
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   13.9495    4.2391   -0.4493 C   0  0  0  0  0
   14.0156    2.7833   -0.5252 C   0  0  0  0  0
   14.9524    2.0441    0.0995 N   0  0  0  0  0
   14.5646    0.8141   -0.2642 N   0  0  0  0  0
   13.4977    0.7478   -1.0666 N   0  0  0  0  0
   13.1380    2.0113   -1.2493 N   0  0  0  0  0
   10.3645    5.6795   -2.0320 C   0  0  0  0  0
    9.8864    6.7850   -1.7989 O   0  0  0  0  0
   10.9240    5.2879   -3.3730 C   0  0  0  0  0
    6.8975   -2.4496    4.7497 H   0  0  0  0  0
    7.7242   -1.1214    3.9168 H   0  0  0  0  0
    8.2076   -2.7956    3.6066 H   0  0  0  0  0
    5.4570   -1.6072    2.9089 H   0  0  0  0  0
    5.9583   -3.2635    2.5996 H   0  0  0  0  0
    7.8453   -0.5347   -3.0576 H   0  0  0  0  0
    9.3220    0.0954   -2.3096 H   0  0  0  0  0
    9.6612   -1.7046   -4.0771 H   0  0  0  0  0
   10.4753   -1.9784   -2.5383 H   0  0  0  0  0
    9.3371   -4.0490   -3.3573 H   0  0  0  0  0
    7.7876   -3.2045   -3.3437 H   0  0  0  0  0
    9.5921   -3.8282   -0.9506 H   0  0  0  0  0
    7.9789   -4.4718   -1.2746 H   0  0  0  0  0
    6.4147    0.2363    1.6028 H   0  0  0  0  0
    7.4172    1.9699    1.2519 H   0  0  0  0  0
    6.7484    2.9077   -0.0701 H   0  0  0  0  0
    8.2403    4.2532   -1.5279 H   0  0  0  0  0
   11.9816    3.0513    1.5006 H   0  0  0  0  0
    9.8516    1.8751    1.6781 H   0  0  0  0  0
   11.9145    6.9577   -0.0496 H   0  0  0  0  0
   14.0536    8.1278   -0.2464 H   0  0  0  0  0
   16.1630    6.8526   -0.5429 H   0  0  0  0  0
   16.1070    4.3935   -0.6476 H   0  0  0  0  0
   15.0509   -0.0217    0.0498 H   0  0  0  0  0
   11.5394    4.3895   -3.3015 H   0  0  0  0  0
   11.5409    6.1045   -3.7546 H   0  0  0  0  0
   10.0915    5.1013   -4.0594 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
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 11 13  1  0  0  0
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 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
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 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL89143

>  <PubChem CID>
19771826

>  <Formula>
C27H27N5O2

>  <Molecular Weight>
453.546000

>  <IUPAC Name>
1-[5-[(2-ethyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H27N5O2/c1-3-19-15-26(23-10-6-7-11-25(23)28-19)34-16-18-12-13-21(24(14-18)17(2)33)20-8-4-5-9-22(20)27-29-31-32-30-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
FJZQPOHKUMBTTB-UHFFFAOYSA-N

