
 CHEMBL86495

 60 64  0  0  0  0  0  0  0  0999 V2000
    5.2435    0.6011   -4.5793 C   0  0  0  0  0
    4.1820    1.1549   -3.6416 C   0  0  0  0  0
    4.6526    2.4134   -2.9602 C   0  0  0  0  0
    4.4019    3.5781   -3.5955 N   0  0  0  0  0
    4.8064    4.7293   -3.0056 C   0  0  0  0  0
    5.5171    4.7571   -1.8026 C   0  0  0  0  0
    5.9303    6.0610   -1.1640 C   0  0  0  0  0
    5.8318    7.2673   -2.0985 C   0  0  0  0  0
    4.5235    7.2383   -2.8764 C   0  0  0  0  0
    4.4722    5.9928   -3.7548 C   0  0  0  0  0
    5.7784    3.5347   -1.1676 C   0  0  0  0  0
    5.3248    2.3516   -1.7448 C   0  0  0  0  0
    6.3940    3.6028    0.0540 O   0  0  0  0  0
    7.2870    2.5517    0.4245 C   0  0  0  0  0
    8.7146    3.0161    0.2817 C   0  0  0  0  0
    9.2904    3.8635    1.2358 C   0  0  0  0  0
   10.6118    4.3040    1.0928 C   0  0  0  0  0
   11.3939    3.9038   -0.0009 C   0  0  0  0  0
   10.8030    3.0562   -0.9539 C   0  0  0  0  0
    9.4798    2.6253   -0.8211 C   0  0  0  0  0
   12.7724    4.4043   -0.1955 C   0  0  0  0  0
   13.8245    4.2290    0.7332 C   0  0  0  0  0
   15.0943    4.7701    0.4530 C   0  0  0  0  0
   15.3336    5.4675   -0.7310 C   0  0  0  0  0
   14.3081    5.6630   -1.6490 C   0  0  0  0  0
   13.0455    5.1308   -1.3815 C   0  0  0  0  0
   14.6584    6.3678   -2.7656 O   0  0  0  0  0
   13.5907    6.9011   -3.5394 C   0  0  0  0  0
   13.6767    3.5045    1.9876 C   0  0  0  0  0
   13.1085    2.2954    2.1292 N   0  0  0  0  0
   13.2707    2.1105    3.4459 N   0  0  0  0  0
   13.9075    3.0856    4.1040 N   0  0  0  0  0
   14.1851    3.9870    3.1740 N   0  0  0  0  0
    4.8799   -0.3077   -5.0688 H   0  0  0  0  0
    6.1617    0.3513   -4.0372 H   0  0  0  0  0
    5.5012    1.3269   -5.3584 H   0  0  0  0  0
    3.9093    0.4012   -2.8938 H   0  0  0  0  0
    3.2705    1.3738   -4.2107 H   0  0  0  0  0
    5.2835    6.2316   -0.2941 H   0  0  0  0  0
    6.9630    5.9917   -0.8031 H   0  0  0  0  0
    5.9070    8.1919   -1.5157 H   0  0  0  0  0
    6.6745    7.2623   -2.8012 H   0  0  0  0  0
    4.4332    8.1348   -3.5004 H   0  0  0  0  0
    3.6771    7.2434   -2.1783 H   0  0  0  0  0
    5.1866    6.0956   -4.5815 H   0  0  0  0  0
    3.4722    5.9047   -4.1963 H   0  0  0  0  0
    5.4475    1.3910   -1.2629 H   0  0  0  0  0
    7.1417    1.6128   -0.1186 H   0  0  0  0  0
    7.0919    2.3158    1.4783 H   0  0  0  0  0
    8.7100    4.1958    2.0945 H   0  0  0  0  0
   11.0241    4.9751    1.8459 H   0  0  0  0  0
   11.3757    2.7265   -1.8191 H   0  0  0  0  0
    9.0529    1.9840   -1.5903 H   0  0  0  0  0
   15.9144    4.6397    1.1585 H   0  0  0  0  0
   16.3242    5.8691   -0.9309 H   0  0  0  0  0
   12.2336    5.2708   -2.0906 H   0  0  0  0  0
   14.0262    7.5321   -4.3210 H   0  0  0  0  0
   12.9352    7.5315   -2.9275 H   0  0  0  0  0
   13.0235    6.1050   -4.0347 H   0  0  0  0  0
   12.9369    1.2779    3.9211 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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 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 55  1  0  0  0
 25 26  2  0  0  0
 25 27  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>
CHEMBL86495

>  <PubChem CID>
15171411

>  <Formula>
C26H27N5O2

>  <Molecular Weight>
441.535000

>  <IUPAC Name>
2-ethyl-4-[[4-[5-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=CC(=C4)OC)C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(CCCC2)C(=C1)OCC3=CC=C(C=C3)C4=C(C=CC(=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)23-15-20(32-2)12-13-21(23)26-28-30-31-29-26/h8-15H,3-7,16H2,1-2H3,(H,28,29,30,31)

>  <InChI Key>
BKHWDDDMMAKADX-UHFFFAOYSA-N

