
 CHEMBL25220

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.6074    1.2056   -0.1308 C   0  0  0  0  0
    2.2554   -0.2493   -0.2292 C   0  0  0  0  0
    0.9526   -0.5555   -0.4097 N   0  0  0  0  0
    0.6052   -1.8634   -0.5538 C   0  0  0  0  0
    1.5502   -2.8915   -0.5161 C   0  0  0  0  0
    2.8989   -2.5612   -0.3170 C   0  0  0  0  0
    3.2513   -1.2174   -0.1811 C   0  0  0  0  0
    3.7890   -3.6008   -0.2480 O   0  0  0  0  0
    5.1666   -3.2990   -0.0289 C   0  0  0  0  0
    6.0273   -4.5427   -0.0790 C   0  0  0  0  0
    7.4054   -4.4185    0.1479 C   0  0  0  0  0
    8.2533   -5.5221    0.0166 C   0  0  0  0  0
    7.7498   -6.7822   -0.3407 C   0  0  0  0  0
    6.3626   -6.9132   -0.5083 C   0  0  0  0  0
    5.5134   -5.8067   -0.3925 C   0  0  0  0  0
    8.6664   -7.9189   -0.5630 C   0  0  0  0  0
    9.4508   -8.3712    0.5200 C   0  0  0  0  0
   10.3377   -9.4416    0.3852 C   0  0  0  0  0
   10.4576  -10.0922   -0.8360 C   0  0  0  0  0
    9.6919   -9.6703   -1.9220 C   0  0  0  0  0
    8.8014   -8.5838   -1.8075 C   0  0  0  0  0
    8.0562   -8.2013   -3.0021 C   0  0  0  0  0
    7.8198   -6.9423   -3.4095 N   0  0  0  0  0
    7.0677   -7.1790   -4.4912 N   0  0  0  0  0
    6.8991   -8.4641   -4.8213 N   0  0  0  0  0
    7.5342   -9.1357   -3.8714 N   0  0  0  0  0
    1.1693   -4.3005   -0.7393 C   0  0  0  0  0
    1.6778   -5.0787   -1.5258 O   0  0  0  0  0
    0.1698   -4.6815    0.0746 O   0  0  0  0  0
   -0.8603   -2.1072   -0.7662 C   0  0  0  0  0
    3.3348    1.3749    0.6694 H   0  0  0  0  0
    1.7185    1.8052    0.0907 H   0  0  0  0  0
    3.0308    1.5506   -1.0793 H   0  0  0  0  0
    4.2764   -0.8978   -0.0389 H   0  0  0  0  0
    5.2839   -2.8353    0.9582 H   0  0  0  0  0
    5.5252   -2.6238   -0.8160 H   0  0  0  0  0
    7.8373   -3.4521    0.3983 H   0  0  0  0  0
    9.3233   -5.3842    0.1585 H   0  0  0  0  0
    5.9318   -7.8770   -0.7726 H   0  0  0  0  0
    4.4494   -5.9435   -0.5794 H   0  0  0  0  0
    9.3636   -7.8860    1.4912 H   0  0  0  0  0
   10.9300   -9.7669    1.2367 H   0  0  0  0  0
   11.1456  -10.9264   -0.9470 H   0  0  0  0  0
    9.8011  -10.1887   -2.8739 H   0  0  0  0  0
    6.6483   -6.4287   -5.0328 H   0  0  0  0  0
    0.0385   -5.6291   -0.1407 H   0  0  0  0  0
   -1.2991   -2.5977    0.1077 H   0  0  0  0  0
   -1.0295   -2.7151   -1.6598 H   0  0  0  0  0
   -1.3906   -1.1590   -0.9082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL25220

>  <PubChem CID>
14950487

>  <Formula>
C22H19N5O3

>  <Molecular Weight>
401.426000

>  <IUPAC Name>
2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxylic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C

>  <Isomeric SMILES>
CC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C22H19N5O3/c1-13-11-19(20(22(28)29)14(2)23-13)30-12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21-24-26-27-25-21/h3-11H,12H2,1-2H3,(H,28,29)(H,24,25,26,27)

>  <InChI Key>
VJGPDUGNMPZEEE-UHFFFAOYSA-N

