
 CHEMBL174235

 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.9002   -1.2154    3.2035 C   0  0  0  0  0
    0.4177   -0.5055    3.0354 C   0  0  0  0  0
    0.9113    0.2491    4.1142 C   0  0  0  0  0
    2.1490    0.8846    4.0386 C   0  0  0  0  0
    2.9207    0.7602    2.8905 C   0  0  0  0  0
    2.4469    0.0165    1.8092 C   0  0  0  0  0
    1.1802   -0.6010    1.8458 C   0  0  0  0  0
    0.6862   -1.4024    0.6382 C   0  0  0  0  0
    1.0452   -0.7250   -0.7055 C   0  0  0  0  0
    0.8587    0.4457   -1.0050 O   0  0  0  0  0
    1.5717   -1.5625   -1.6273 O   0  0  0  0  0
    1.1884   -2.7264    0.8093 O   0  0  0  0  0
    0.5535   -3.7947    0.2289 C   0  0  0  0  0
    1.1401   -5.0518    0.4540 C   0  0  0  0  0
    0.5601   -6.2056   -0.0863 C   0  0  0  0  0
   -0.6038   -6.1133   -0.8468 C   0  0  0  0  0
   -1.1830   -4.8706   -1.0950 C   0  0  0  0  0
   -0.6115   -3.7159   -0.5504 C   0  0  0  0  0
   -2.3342   -4.9079   -1.8308 O   0  0  0  0  0
   -2.6090   -3.7677   -2.6429 C   0  0  0  0  0
   -3.8571   -4.0742   -3.4392 C   0  0  0  0  0
   -3.7570   -4.7555   -4.6668 C   0  0  0  0  0
   -4.9580   -5.0395   -5.3073 C   0  0  0  0  0
   -6.2126   -4.7040   -4.8237 C   0  0  0  0  0
   -6.3089   -4.0310   -3.6010 C   0  0  0  0  0
   -5.1203   -3.7286   -2.9173 C   0  0  0  0  0
   -7.1797   -5.1343   -5.6969 N   0  0  0  0  0
   -6.4848   -5.7076   -6.6555 C   0  0  0  0  0
   -5.1306   -5.6898   -6.4955 O   0  0  0  0  0
    2.3369   -5.1913    1.2324 C   0  0  0  0  0
    3.3057   -5.3502    1.8514 N   0  0  0  0  0
   -1.3437   -1.0124    4.1855 H   0  0  0  0  0
   -0.7553   -2.2987    3.1239 H   0  0  0  0  0
   -1.6193   -0.8797    2.4490 H   0  0  0  0  0
    0.3346    0.3391    5.0328 H   0  0  0  0  0
    2.5165    1.4627    4.8823 H   0  0  0  0  0
    3.8955    1.2382    2.8361 H   0  0  0  0  0
    3.0855   -0.0732    0.9325 H   0  0  0  0  0
   -0.4075   -1.3997    0.6688 H   0  0  0  0  0
    1.7663   -0.9874   -2.3964 H   0  0  0  0  0
    1.0061   -7.1836    0.0876 H   0  0  0  0  0
   -1.0570   -7.0135   -1.2585 H   0  0  0  0  0
   -1.0938   -2.7647   -0.7264 H   0  0  0  0  0
   -1.7708   -3.5648   -3.3218 H   0  0  0  0  0
   -2.7915   -2.8766   -2.0314 H   0  0  0  0  0
   -2.8079   -5.0606   -5.0906 H   0  0  0  0  0
   -7.2776   -3.7649   -3.1930 H   0  0  0  0  0
   -5.1904   -3.2247   -1.9540 H   0  0  0  0  0
   -6.8569   -6.1888   -7.5491 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 40  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 30  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 30 31  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL174235

>  <PubChem CID>
10740501

>  <Formula>
C24H18N2O5

>  <Molecular Weight>
414.417000

>  <IUPAC Name>
2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyanophenoxy]-2-(2-methylphenyl)acetic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC=C1C(C(=O)O)OC2=C(C=CC(=C2)OCC3=CC4=C(C=C3)N=CO4)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1C(C(=O)O)OC2=C(C=CC(=C2)OCC3=CC4=C(C=C3)N=CO4)C#N

>  <InChI Std. ID>
InChI=1S/C24H18N2O5/c1-15-4-2-3-5-19(15)23(24(27)28)31-21-11-18(8-7-17(21)12-25)29-13-16-6-9-20-22(10-16)30-14-26-20/h2-11,14,23H,13H2,1H3,(H,27,28)

>  <InChI Key>
AJHOFCFEXQXDCD-UHFFFAOYSA-N

