
 CHEMBL2381289

 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.2356    0.5863   -0.8706 C   0  0  0  0  0
   -2.6942   -0.2897    0.2749 C   0  0  0  0  0
   -1.2472   -0.2197   -0.0697 C   0  0  0  0  0
   -0.1877   -0.9896    0.3812 C   0  0  0  0  0
    1.0916   -0.6827   -0.0882 C   0  0  0  0  0
    1.2968    0.4083   -0.9552 C   0  0  0  0  0
    0.2199    1.1728   -1.4021 C   0  0  0  0  0
   -1.0379    0.8292   -0.9545 C   0  0  0  0  0
   -2.1876    1.4865   -1.3067 O   0  0  0  0  0
    2.5320    0.7761   -1.4209 O   0  0  0  0  0
    3.6035    0.1150   -0.7274 C   0  0  0  0  0
    3.2660   -1.3592   -0.4959 C   0  0  0  0  0
    2.1125   -1.4902    0.3465 O   0  0  0  0  0
    4.8773    0.2630   -1.5412 C   0  0  0  0  0
    4.8483    0.2701   -2.9471 C   0  0  0  0  0
    6.0266    0.4004   -3.6991 C   0  0  0  0  0
    7.2508    0.5101   -3.0244 C   0  0  0  0  0
    7.2949    0.4919   -1.6306 C   0  0  0  0  0
    6.1165    0.3683   -0.8935 C   0  0  0  0  0
    5.9905    0.4308   -5.2075 C   0  0  0  0  0
    6.4871    1.5918   -5.7181 F   0  0  0  0  0
    6.7312   -0.5679   -5.7647 F   0  0  0  0  0
    4.7390    0.2991   -5.7295 F   0  0  0  0  0
   -2.9679    0.3036    1.6578 C   0  0  0  0  0
   -4.4191    0.1734    2.0251 C   0  0  0  0  0
   -5.3101   -0.3041    1.3454 O   0  0  0  0  0
   -4.6761    0.6663    3.2519 O   0  0  0  0  0
   -4.1124    1.1777   -0.5892 H   0  0  0  0  0
   -3.5148   -0.0326   -1.7341 H   0  0  0  0  0
   -3.0882   -1.3089    0.1918 H   0  0  0  0  0
   -0.3399   -1.8161    1.0671 H   0  0  0  0  0
    0.3637    2.0065   -2.0792 H   0  0  0  0  0
    3.7256    0.6357    0.2326 H   0  0  0  0  0
    4.0934   -1.8746    0.0048 H   0  0  0  0  0
    3.0696   -1.8888   -1.4378 H   0  0  0  0  0
    3.8918    0.1853   -3.4650 H   0  0  0  0  0
    8.1772    0.6137   -3.5879 H   0  0  0  0  0
    8.2499    0.5786   -1.1173 H   0  0  0  0  0
    6.1736    0.3609    0.1935 H   0  0  0  0  0
   -2.6934    1.3647    1.6935 H   0  0  0  0  0
   -2.3833   -0.2314    2.4157 H   0  0  0  0  0
   -5.6398    0.5348    3.3735 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381289

>  <PubChem CID>
71613520

>  <Formula>
C19H15F3O5

>  <Molecular Weight>
380.319000

>  <IUPAC Name>
2-[(3R,8S)-3-[3-(trifluoromethyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(C2=CC3=C(C=C2O1)OC(CO3)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O

>  <Isomeric SMILES>
C1[C@H](C2=CC3=C(C=C2O1)O[C@@H](CO3)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H15F3O5/c20-19(21,22)12-3-1-2-10(4-12)17-9-26-15-6-13-11(5-18(23)24)8-25-14(13)7-16(15)27-17/h1-4,6-7,11,17H,5,8-9H2,(H,23,24)/t11-,17+/m1/s1

>  <InChI Key>
HOQSHGDIZLASFK-DIFFPNOSSA-N

