
 CHEMBL494967

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.0985   -0.6461   -1.0644 C   0  0  0  0  0
    2.9689    0.1738   -1.0158 C   0  0  0  0  0
    1.7201   -0.3578   -0.6540 C   0  0  0  0  0
    1.6172   -1.7196   -0.3507 C   0  0  0  0  0
    2.7542   -2.5259   -0.3900 C   0  0  0  0  0
    3.9912   -1.9988   -0.7458 C   0  0  0  0  0
    2.6691   -3.8281   -0.0815 F   0  0  0  0  0
    0.4348   -2.3178    0.0108 O   0  0  0  0  0
   -0.7358   -1.6423   -0.2348 C   0  0  0  0  0
   -0.7791   -0.2741   -0.5226 C   0  0  0  0  0
    0.4993    0.5290   -0.5477 C   0  0  0  0  0
    0.5768    1.4877    0.6555 C   0  0  0  0  0
    0.3167    2.6815    0.5030 O   0  0  0  0  0
    0.9117    0.8813    1.8458 N   0  0  0  0  0
    1.0672    1.5534    3.0192 C   0  0  0  0  0
    1.3617    0.9939    4.1706 N   0  0  0  0  0
    1.4087    2.0583    5.0660 C   0  0  0  0  0
    1.1470    3.2218    4.3769 C   0  0  0  0  0
    0.9300    2.9071    3.0720 O   0  0  0  0  0
    1.6879    1.9140    6.5210 C   0  0  0  0  0
    2.7683    2.6477    6.8989 F   0  0  0  0  0
    0.6440    2.3502    7.2751 F   0  0  0  0  0
    1.9337    0.6327    6.8944 F   0  0  0  0  0
   -2.0207    0.3341   -0.7732 C   0  0  0  0  0
   -3.1983   -0.4160   -0.7369 C   0  0  0  0  0
   -3.1477   -1.7764   -0.4393 C   0  0  0  0  0
   -1.9194   -2.3790   -0.1863 C   0  0  0  0  0
   -1.8874   -3.6890    0.0978 F   0  0  0  0  0
    5.0629   -0.2289   -1.3459 H   0  0  0  0  0
    3.0703    1.2314   -1.2584 H   0  0  0  0  0
    4.8616   -2.6468   -0.7732 H   0  0  0  0  0
    0.4802    1.1440   -1.4595 H   0  0  0  0  0
    1.0504   -0.1170    1.9079 H   0  0  0  0  0
    1.0759    4.2678    4.6388 H   0  0  0  0  0
   -2.0764    1.3994   -0.9991 H   0  0  0  0  0
   -4.1548    0.0618   -0.9381 H   0  0  0  0  0
   -4.0541   -2.3723   -0.4054 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  8  9  1  0  0  0
  9 27  1  0  0  0
  9 10  2  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 25  2  0  0  0
 24 35  1  0  0  0
 25 26  1  0  0  0
 25 36  1  0  0  0
 26 27  2  0  0  0
 26 37  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494967

>  <PubChem CID>
44573780

>  <Formula>
C18H9F5N2O3

>  <Molecular Weight>
396.273000

>  <IUPAC Name>
4,5-difluoro-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-9H-xanthene-9-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC2=C(C(=C1)F)OC3=C(C2C(=O)NC4=NC(=CO4)C(F)(F)F)C=CC=C3F

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)F)OC3=C(C2C(=O)NC4=NC(=CO4)C(F)(F)F)C=CC=C3F

>  <InChI Std. ID>
InChI=1S/C18H9F5N2O3/c19-10-5-1-3-8-13(9-4-2-6-11(20)15(9)28-14(8)10)16(26)25-17-24-12(7-27-17)18(21,22)23/h1-7,13H,(H,24,25,26)

>  <InChI Key>
CGHJVPSVHIGQSQ-UHFFFAOYSA-N

