
 CHEMBL434615

 55 59  0  0  0  0  0  0  0  0999 V2000
    5.1859    1.5552   -1.6945 C   0  0  0  0  0
    4.2233    1.1768   -0.5794 C   0  0  0  0  0
    3.9423    2.3427    0.3331 C   0  0  0  0  0
    4.8028    2.5303    1.3583 N   0  0  0  0  0
    4.6050    3.5651    2.1912 C   0  0  0  0  0
    3.5372    4.4681    2.0372 C   0  0  0  0  0
    3.3952    5.5369    2.9546 C   0  0  0  0  0
    4.2891    5.7194    4.0157 C   0  0  0  0  0
    5.3432    4.8078    4.1540 C   0  0  0  0  0
    5.4876    3.7545    3.2473 C   0  0  0  0  0
    4.1279    6.8572    4.9926 C   0  0  0  0  0
    3.9374    6.4222    6.2693 F   0  0  0  0  0
    5.2235    7.6658    5.0342 F   0  0  0  0  0
    3.0731    7.6739    4.7153 F   0  0  0  0  0
    2.6486    4.2502    0.9630 C   0  0  0  0  0
    2.8589    3.1821    0.0975 C   0  0  0  0  0
    1.6217    5.1520    0.8557 O   0  0  0  0  0
    0.6136    4.9353   -0.1296 C   0  0  0  0  0
   -0.3816    6.0740   -0.0879 C   0  0  0  0  0
   -1.7100    5.8634   -0.4762 C   0  0  0  0  0
   -2.6132    6.9319   -0.5299 C   0  0  0  0  0
   -2.2180    8.2385   -0.1956 C   0  0  0  0  0
   -0.8998    8.4316    0.2367 C   0  0  0  0  0
    0.0128    7.3731    0.2606 C   0  0  0  0  0
   -3.1823    9.3540   -0.2604 C   0  0  0  0  0
   -4.2680    9.3209    0.6464 C   0  0  0  0  0
   -5.2661   10.2957    0.6402 C   0  0  0  0  0
   -5.2049   11.3360   -0.2740 C   0  0  0  0  0
   -4.1446   11.3974   -1.1777 C   0  0  0  0  0
   -3.1210   10.4221   -1.1909 C   0  0  0  0  0
   -2.0670   10.5801   -2.1960 C   0  0  0  0  0
   -2.2500   11.2022   -3.3797 N   0  0  0  0  0
   -1.0069   11.1460   -3.8765 N   0  0  0  0  0
   -0.0888   10.5682   -3.1014 N   0  0  0  0  0
   -0.7558   10.2072   -2.0158 N   0  0  0  0  0
    5.3851    0.6882   -2.3323 H   0  0  0  0  0
    6.1419    1.9066   -1.2917 H   0  0  0  0  0
    4.7729    2.3514   -2.3227 H   0  0  0  0  0
    4.6535    0.3589    0.0108 H   0  0  0  0  0
    3.2879    0.7956   -1.0038 H   0  0  0  0  0
    2.5667    6.2375    2.8332 H   0  0  0  0  0
    6.0567    4.9159    4.9680 H   0  0  0  0  0
    6.3121    3.0560    3.3697 H   0  0  0  0  0
    2.2137    2.9850   -0.7484 H   0  0  0  0  0
    0.0998    3.9908    0.0853 H   0  0  0  0  0
    1.0530    4.9105   -1.1340 H   0  0  0  0  0
   -2.0538    4.8699   -0.7515 H   0  0  0  0  0
   -3.6376    6.7390   -0.8446 H   0  0  0  0  0
   -0.5571    9.4236    0.5229 H   0  0  0  0  0
    1.0427    7.5796    0.5460 H   0  0  0  0  0
   -4.3385    8.5116    1.3729 H   0  0  0  0  0
   -6.0895   10.2366    1.3470 H   0  0  0  0  0
   -5.9783   12.0997   -0.2904 H   0  0  0  0  0
   -4.1179   12.2240   -1.8872 H   0  0  0  0  0
   -0.7696   11.5300   -4.7866 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 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  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 55  1  0  0  0
 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL434615

>  <PubChem CID>
10346301

>  <Formula>
C26H20F3N5O

>  <Molecular Weight>
475.475000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C26H20F3N5O/c1-2-19-14-24(22-13-18(26(27,28)29)11-12-23(22)30-19)35-15-16-7-9-17(10-8-16)20-5-3-4-6-21(20)25-31-33-34-32-25/h3-14H,2,15H2,1H3,(H,31,32,33,34)

>  <InChI Key>
FSMIVVJHYQWUQU-UHFFFAOYSA-N

