
 CHEMBL418122

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.8723   -1.9326   -0.6353 C   0  0  0  0  0
    4.0014   -0.7462   -0.3322 C   0  0  0  0  0
    4.5840    0.4706   -0.4650 N   0  0  0  0  0
    3.8908    1.5762   -0.1567 C   0  0  0  0  0
    4.5155    2.8047   -0.3081 C   0  0  0  0  0
    3.8703    4.0079   -0.0153 C   0  0  0  0  0
    2.5657    3.9869    0.4549 C   0  0  0  0  0
    1.9238    2.7642    0.6370 C   0  0  0  0  0
    2.5668    1.5360    0.3236 C   0  0  0  0  0
    1.9874    0.2488    0.4636 C   0  0  0  0  0
    2.6880   -0.9091    0.0949 C   0  0  0  0  0
    2.2179   -2.2006    0.1646 O   0  0  0  0  0
    0.9599   -2.4724   -0.3200 C   0  0  0  0  0
    0.2148   -3.3975    0.4020 C   0  0  0  0  0
   -1.1294   -3.6038    0.0858 C   0  0  0  0  0
   -1.7640   -2.8688   -0.9351 C   0  0  0  0  0
   -0.9567   -2.0248   -1.7177 C   0  0  0  0  0
    0.4066   -1.8604   -1.4436 C   0  0  0  0  0
   -3.2455   -2.8932   -1.0644 C   0  0  0  0  0
   -3.9949   -2.7545    0.1336 C   0  0  0  0  0
   -5.3888   -2.6945    0.1470 C   0  0  0  0  0
   -6.0868   -2.7538   -1.0466 C   0  0  0  0  0
   -5.3852   -2.8827   -2.2444 C   0  0  0  0  0
   -3.9728   -2.9628   -2.2765 C   0  0  0  0  0
   -3.3517   -3.1153   -3.5891 C   0  0  0  0  0
   -3.8392   -2.5572   -4.7150 N   0  0  0  0  0
   -2.9450   -3.0010   -5.6080 N   0  0  0  0  0
   -1.9634   -3.7669   -5.1247 N   0  0  0  0  0
   -2.2218   -3.8623   -3.8281 N   0  0  0  0  0
    0.6618    0.1415    1.1027 C   0  0  0  0  0
    0.4959   -0.3196    2.2186 O   0  0  0  0  0
   -0.3257    0.6597    0.3422 O   0  0  0  0  0
    4.3872   -2.5970   -1.3569 H   0  0  0  0  0
    5.0821   -2.4867    0.2853 H   0  0  0  0  0
    5.8276   -1.6126   -1.0637 H   0  0  0  0  0
    5.5445    2.8282   -0.6637 H   0  0  0  0  0
    4.3919    4.9514   -0.1476 H   0  0  0  0  0
    2.0530    4.9162    0.6911 H   0  0  0  0  0
    0.9081    2.7830    1.0301 H   0  0  0  0  0
    0.6541   -3.9108    1.2532 H   0  0  0  0  0
   -1.6994   -4.3005    0.6977 H   0  0  0  0  0
   -1.3910   -1.4437   -2.5281 H   0  0  0  0  0
    0.9969   -1.2022   -2.0730 H   0  0  0  0  0
   -3.4793   -2.6598    1.0900 H   0  0  0  0  0
   -5.9178   -2.5845    1.0903 H   0  0  0  0  0
   -7.1714   -2.6943   -1.0508 H   0  0  0  0  0
   -5.9538   -2.9235   -3.1732 H   0  0  0  0  0
   -3.0066   -2.7698   -6.5950 H   0  0  0  0  0
   -0.0561    0.8975   -0.5654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418122

>  <PubChem CID>
23298216

>  <Formula>
C24H17N5O3

>  <Molecular Weight>
423.432000

>  <IUPAC Name>
2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1OC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1OC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H17N5O3/c1-14-22(21(24(30)31)19-8-4-5-9-20(19)25-14)32-16-12-10-15(11-13-16)17-6-2-3-7-18(17)23-26-28-29-27-23/h2-13H,1H3,(H,30,31)(H,26,27,28,29)

>  <InChI Key>
GJHJNGAOJOPRRQ-UHFFFAOYSA-N

