
 CHEMBL173431

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.7381   -0.5620   -0.2525 C   0  0  0  0  0
    2.8017   -0.3957    0.9129 C   0  0  0  0  0
    3.2658    0.3441    2.0194 C   0  0  0  0  0
    2.4808    0.5201    3.1579 C   0  0  0  0  0
    1.2149   -0.0423    3.2134 C   0  0  0  0  0
    0.7296   -0.7562    2.1193 C   0  0  0  0  0
    1.4935   -0.9244    0.9403 C   0  0  0  0  0
    0.8351   -1.7270   -0.1818 C   0  0  0  0  0
    1.1036   -1.2241   -1.6076 C   0  0  0  0  0
    1.7360   -1.7839   -2.4944 O   0  0  0  0  0
    0.4671   -0.0623   -1.8840 O   0  0  0  0  0
    1.2101   -3.0981   -0.0175 O   0  0  0  0  0
    0.3577   -4.0807   -0.4625 C   0  0  0  0  0
    0.7745   -5.4065   -0.2584 C   0  0  0  0  0
   -0.0418   -6.4714   -0.6675 C   0  0  0  0  0
   -1.2740   -6.2203   -1.2700 C   0  0  0  0  0
   -1.7032   -4.9102   -1.4725 C   0  0  0  0  0
   -0.8779   -3.8485   -1.0900 C   0  0  0  0  0
   -2.9258   -4.7932   -2.0759 O   0  0  0  0  0
   -3.6078   -3.5349   -1.9757 C   0  0  0  0  0
   -3.2637   -2.5708   -3.0915 C   0  0  0  0  0
   -3.0604   -3.0261   -4.3926 C   0  0  0  0  0
   -2.7906   -2.1009   -5.3971 C   0  0  0  0  0
   -2.7460   -0.7483   -5.0842 C   0  0  0  0  0
   -2.9637   -0.3753   -3.7693 C   0  0  0  0  0
   -3.2128   -1.2514   -2.7699 N   0  0  0  0  0
    2.0330   -5.7090    0.3600 C   0  0  0  0  0
    3.0402   -6.0095    0.8571 N   0  0  0  0  0
    4.7679   -0.3114    0.0271 H   0  0  0  0  0
    3.4487    0.1058   -1.0694 H   0  0  0  0  0
    3.7515   -1.6002   -0.5961 H   0  0  0  0  0
    4.2623    0.7826    2.0060 H   0  0  0  0  0
    2.8650    1.0837    4.0039 H   0  0  0  0  0
    0.6043    0.0702    4.1051 H   0  0  0  0  0
   -0.2649   -1.1941    2.1943 H   0  0  0  0  0
   -0.2457   -1.6163   -0.0221 H   0  0  0  0  0
    0.6550    0.0778   -2.8359 H   0  0  0  0  0
    0.2757   -7.5027   -0.5175 H   0  0  0  0  0
   -1.9042   -7.0505   -1.5814 H   0  0  0  0  0
   -1.2073   -2.8406   -1.3050 H   0  0  0  0  0
   -3.4633   -3.0766   -0.9885 H   0  0  0  0  0
   -4.6793   -3.7527   -2.0530 H   0  0  0  0  0
   -3.1079   -4.0862   -4.6230 H   0  0  0  0  0
   -2.6242   -2.4359   -6.4171 H   0  0  0  0  0
   -2.5527   -0.0040   -5.8486 H   0  0  0  0  0
   -2.9490    0.6710   -3.4760 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 37  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 27  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 27 28  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL173431

>  <PubChem CID>
10667115

>  <Formula>
C22H18N2O4

>  <Molecular Weight>
374.396000

>  <IUPAC Name>
2-[2-cyano-5-(pyridin-2-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C(C(=O)O)OC2=C(C=CC(=C2)OCC3=CC=CC=N3)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1C(C(=O)O)OC2=C(C=CC(=C2)OCC3=CC=CC=N3)C#N

>  <InChI Std. ID>
InChI=1S/C22H18N2O4/c1-15-6-2-3-8-19(15)21(22(25)26)28-20-12-18(10-9-16(20)13-23)27-14-17-7-4-5-11-24-17/h2-12,21H,14H2,1H3,(H,25,26)

>  <InChI Key>
BRQHOFBHPKKIHA-UHFFFAOYSA-N

