
 CHEMBL128389

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.4482    2.6111   -4.9673 C   0  0  0  0  0
    1.8144    1.6929   -3.9356 C   0  0  0  0  0
    2.3966    1.9187   -2.5641 C   0  0  0  0  0
    3.4905    1.1952   -2.2441 N   0  0  0  0  0
    4.0738    1.4015   -1.0548 C   0  0  0  0  0
    3.5847    2.3257   -0.1124 C   0  0  0  0  0
    4.2812    2.4838    1.1117 C   0  0  0  0  0
    5.4466    1.7653    1.3854 C   0  0  0  0  0
    5.8957    0.8328    0.4592 C   0  0  0  0  0
    5.2089    0.6662   -0.7468 C   0  0  0  0  0
    6.0241    2.0013    2.6008 O   0  0  0  0  0
    7.4538    1.9798    2.6522 C   0  0  0  0  0
    8.0427    3.3170    2.2376 C   0  0  0  0  0
    9.3987    3.2498    2.3173 F   0  0  0  0  0
    2.4176    3.0492   -0.4537 C   0  0  0  0  0
    1.8416    2.8596   -1.7070 C   0  0  0  0  0
    1.9622    3.9356    0.4888 O   0  0  0  0  0
    0.6223    4.4242    0.4328 C   0  0  0  0  0
   -0.1775    3.9054    1.6041 C   0  0  0  0  0
   -0.6602    4.7794    2.5846 C   0  0  0  0  0
   -1.4404    4.3002    3.6419 C   0  0  0  0  0
   -1.7633    2.9377    3.7479 C   0  0  0  0  0
   -1.2756    2.0683    2.7601 C   0  0  0  0  0
   -0.4869    2.5429    1.7071 C   0  0  0  0  0
   -2.6250    2.4526    4.8464 C   0  0  0  0  0
   -3.9356    2.9748    4.9382 C   0  0  0  0  0
   -4.8282    2.5547    5.9259 C   0  0  0  0  0
   -4.4364    1.5925    6.8455 C   0  0  0  0  0
   -3.1505    1.0559    6.7773 C   0  0  0  0  0
   -2.2310    1.4782    5.7940 C   0  0  0  0  0
   -0.8956    0.8925    5.8211 C   0  0  0  0  0
   -0.6447   -0.3943    6.1362 N   0  0  0  0  0
    0.6912   -0.4061    6.0281 N   0  0  0  0  0
    1.2671    0.7550    5.7080 N   0  0  0  0  0
    0.2561    1.6018    5.5761 N   0  0  0  0  0
    2.0272    2.4157   -5.9582 H   0  0  0  0  0
    3.5317    2.4580   -5.0223 H   0  0  0  0  0
    2.2707    3.6641   -4.7245 H   0  0  0  0  0
    1.9783    0.6479   -4.2259 H   0  0  0  0  0
    0.7282    1.8425   -3.9123 H   0  0  0  0  0
    3.9117    3.1874    1.8567 H   0  0  0  0  0
    6.7548    0.1987    0.6494 H   0  0  0  0  0
    5.5692   -0.0632   -1.4671 H   0  0  0  0  0
    7.9042    1.1587    2.0868 H   0  0  0  0  0
    7.7304    1.7870    3.6964 H   0  0  0  0  0
    7.6974    4.1206    2.8956 H   0  0  0  0  0
    7.7716    3.5811    1.2126 H   0  0  0  0  0
    0.9925    3.4314   -2.0555 H   0  0  0  0  0
    0.0716    4.1918   -0.4819 H   0  0  0  0  0
    0.6858    5.5182    0.4774 H   0  0  0  0  0
   -0.4352    5.8437    2.5364 H   0  0  0  0  0
   -1.7950    5.0036    4.3920 H   0  0  0  0  0
   -1.5061    1.0057    2.8035 H   0  0  0  0  0
   -0.1161    1.8396    0.9655 H   0  0  0  0  0
   -4.2738    3.7162    4.2153 H   0  0  0  0  0
   -5.8288    2.9763    5.9688 H   0  0  0  0  0
   -5.1261    1.2574    7.6165 H   0  0  0  0  0
   -2.8577    0.3048    7.5099 H   0  0  0  0  0
    1.2399   -1.2466    6.1861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 16  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
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 22 23  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
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 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL128389

>  <PubChem CID>
10368898

>  <Formula>
C27H24FN5O2

>  <Molecular Weight>
469.520000

>  <IUPAC Name>
2-ethyl-6-(2-fluoroethoxy)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NC2=C(C=C(C=C2)OCCF)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(C=C(C=C2)OCCF)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C27H24FN5O2/c1-2-20-15-26(24-16-21(34-14-13-28)11-12-25(24)29-20)35-17-18-7-9-19(10-8-18)22-5-3-4-6-23(22)27-30-32-33-31-27/h3-12,15-16H,2,13-14,17H2,1H3,(H,30,31,32,33)

>  <InChI Key>
MKPLRVPHRDVIRY-UHFFFAOYSA-N

