
 CHEMBL22426

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.7869   -1.5908   -3.4781 C   0  0  0  0  0
    4.0996   -1.3863   -2.7825 C   0  0  0  0  0
    5.0199   -0.6319   -3.4171 N   0  0  0  0  0
    6.1895   -0.3577   -2.7777 C   0  0  0  0  0
    6.4753   -0.8427   -1.4950 C   0  0  0  0  0
    5.5194   -1.6563   -0.8613 C   0  0  0  0  0
    4.3108   -1.9095   -1.5121 C   0  0  0  0  0
    5.7576   -2.0552    0.4294 O   0  0  0  0  0
    5.2845   -3.3402    0.8509 C   0  0  0  0  0
    6.2474   -4.4588    0.5256 C   0  0  0  0  0
    5.8274   -5.5887   -0.1779 C   0  0  0  0  0
    6.7110   -6.6535   -0.4058 C   0  0  0  0  0
    8.0536   -6.6218    0.0259 C   0  0  0  0  0
    8.4639   -5.4650    0.7046 C   0  0  0  0  0
    7.5701   -4.4189    0.9771 C   0  0  0  0  0
    8.9806   -7.7502   -0.2830 C   0  0  0  0  0
    8.9102   -8.3223   -1.5796 C   0  0  0  0  0
    9.7281   -9.3808   -1.9847 C   0  0  0  0  0
   10.6693   -9.8962   -1.1106 C   0  0  0  0  0
   10.7836   -9.3511    0.1651 C   0  0  0  0  0
    9.9499   -8.2923    0.6006 C   0  0  0  0  0
   10.1541   -7.8429    1.9735 C   0  0  0  0  0
   11.3708   -7.7156    2.5410 N   0  0  0  0  0
   11.0187   -7.3361    3.7760 N   0  0  0  0  0
    9.7076   -7.2293    4.0063 N   0  0  0  0  0
    9.1373   -7.5661    2.8570 N   0  0  0  0  0
    7.7245   -0.4184   -0.8164 C   0  0  0  0  0
    8.1882    0.7057   -0.9145 O   0  0  0  0  0
    8.2815   -1.4444   -0.1339 O   0  0  0  0  0
    9.4408   -1.1135    0.6348 C   0  0  0  0  0
    7.1312    0.5210   -3.5524 C   0  0  0  0  0
    2.5277   -2.6536   -3.5025 H   0  0  0  0  0
    2.8328   -1.2289   -4.5105 H   0  0  0  0  0
    1.9978   -1.0392   -2.9574 H   0  0  0  0  0
    3.5037   -2.4552   -1.0393 H   0  0  0  0  0
    4.2753   -3.5623    0.4933 H   0  0  0  0  0
    5.1935   -3.2928    1.9430 H   0  0  0  0  0
    4.8067   -5.6655   -0.5445 H   0  0  0  0  0
    6.3272   -7.5254   -0.9333 H   0  0  0  0  0
    9.4907   -5.3552    1.0453 H   0  0  0  0  0
    7.9186   -3.5634    1.5499 H   0  0  0  0  0
    8.2068   -7.9272   -2.3120 H   0  0  0  0  0
    9.6297   -9.7912   -2.9866 H   0  0  0  0  0
   11.3151  -10.7151   -1.4154 H   0  0  0  0  0
   11.5317   -9.7665    0.8402 H   0  0  0  0  0
   11.7069   -7.1447    4.4991 H   0  0  0  0  0
    9.4245   -1.7163    1.5470 H   0  0  0  0  0
    9.4710   -0.0616    0.9350 H   0  0  0  0  0
   10.3352   -1.3719    0.0619 H   0  0  0  0  0
    8.1308    0.0796   -3.5969 H   0  0  0  0  0
    7.1809    1.5193   -3.1073 H   0  0  0  0  0
    6.7831    0.6413   -4.5851 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 31  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 35  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  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 46  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22426

>  <PubChem CID>
9953638

>  <Formula>
C23H21N5O3

>  <Molecular Weight>
415.453000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H21N5O3/c1-14-12-20(21(15(2)24-14)23(29)30-3)31-13-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-25-27-28-26-22/h4-12H,13H2,1-3H3,(H,25,26,27,28)

>  <InChI Key>
PHTZSKZKEGZCHJ-UHFFFAOYSA-N

