
 CHEMBL2381280

 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.5287    0.2140   -0.2532 C   0  0  0  0  0
   -2.8543   -1.0818    0.2379 C   0  0  0  0  0
   -1.4401   -0.6221    0.1989 C   0  0  0  0  0
   -0.2719   -1.3562    0.3078 C   0  0  0  0  0
    0.9420   -0.6685    0.2564 C   0  0  0  0  0
    0.9745    0.7340    0.1317 C   0  0  0  0  0
   -0.2128    1.4598    0.0317 C   0  0  0  0  0
   -1.4009    0.7571    0.0599 C   0  0  0  0  0
   -2.6401    1.3343   -0.0222 O   0  0  0  0  0
    2.1383    1.4593    0.0806 O   0  0  0  0  0
    3.2933    0.6789    0.4330 C   0  0  0  0  0
    3.2069   -0.7285   -0.1683 C   0  0  0  0  0
    2.0734   -1.4374    0.3412 O   0  0  0  0  0
    4.5498    1.3611   -0.0809 C   0  0  0  0  0
    4.5648    1.9888   -1.3347 C   0  0  0  0  0
    5.7553    2.4733   -1.8667 C   0  0  0  0  0
    6.9473    2.3158   -1.1601 C   0  0  0  0  0
    6.9729    1.7008    0.1047 C   0  0  0  0  0
    5.7529    1.2558    0.6430 C   0  0  0  0  0
    8.2561    1.5319    0.8190 C   0  0  0  0  0
    9.0486    2.6814    1.0399 C   0  0  0  0  0
   10.2889    2.6146    1.6764 C   0  0  0  0  0
   10.7677    1.3938    2.1254 C   0  0  0  0  0
   10.0069    0.2439    1.9291 C   0  0  0  0  0
    8.7585    0.2863    1.2643 C   0  0  0  0  0
    8.0323   -1.0316    1.0990 C   0  0  0  0  0
    8.8899   -2.0762    0.8996 F   0  0  0  0  0
    7.3230   -1.3610    2.2179 F   0  0  0  0  0
    7.1512   -1.1004    0.0657 F   0  0  0  0  0
   -3.2796   -1.4854    1.6441 C   0  0  0  0  0
   -4.6467   -2.1013    1.6065 C   0  0  0  0  0
   -5.7057   -1.5042    1.6379 O   0  0  0  0  0
   -4.6130   -3.4389    1.4621 O   0  0  0  0  0
   -4.4863    0.4171    0.2352 H   0  0  0  0  0
   -3.7133    0.1651   -1.3349 H   0  0  0  0  0
   -3.0372   -1.8913   -0.4793 H   0  0  0  0  0
   -0.2891   -2.4358    0.4157 H   0  0  0  0  0
   -0.2058    2.5389   -0.0674 H   0  0  0  0  0
    3.3200    0.6305    1.5301 H   0  0  0  0  0
    4.0976   -1.3151    0.0841 H   0  0  0  0  0
    3.1326   -0.7020   -1.2642 H   0  0  0  0  0
    3.6483    2.0826   -1.9150 H   0  0  0  0  0
    5.7603    2.9504   -2.8434 H   0  0  0  0  0
    7.8707    2.6699   -1.6153 H   0  0  0  0  0
    5.7400    0.7822    1.6238 H   0  0  0  0  0
    8.6927    3.6572    0.7090 H   0  0  0  0  0
   10.8750    3.5185    1.8203 H   0  0  0  0  0
   11.7304    1.3337    2.6263 H   0  0  0  0  0
   10.3970   -0.7082    2.2907 H   0  0  0  0  0
   -3.2994   -0.6353    2.3360 H   0  0  0  0  0
   -2.5847   -2.2139    2.0801 H   0  0  0  0  0
   -5.5568   -3.7051    1.4383 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  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 38  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 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381280

>  <PubChem CID>
71612682

>  <Formula>
C25H19F3O5

>  <Molecular Weight>
456.417000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(C2=CC3=C(C=C2O1)OC(CO3)C4=CC=CC(=C4)C5=CC=CC=C5C(F)(F)F)CC(=O)O

>  <Isomeric SMILES>
C1[C@H](C2=CC3=C(C=C2O1)OC(CO3)C4=CC=CC(=C4)C5=CC=CC=C5C(F)(F)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H19F3O5/c26-25(27,28)19-7-2-1-6-17(19)14-4-3-5-15(8-14)23-13-32-21-10-18-16(9-24(29)30)12-31-20(18)11-22(21)33-23/h1-8,10-11,16,23H,9,12-13H2,(H,29,30)/t16-,23?/m1/s1

>  <InChI Key>
AIBXCIUCHSLECL-ADRQNKRLSA-N

