
 CHEMBL2381302

 65 69  0  0  0  0  0  0  0  0999 V2000
    9.4959    1.3810    6.6871 C   0  0  0  0  0
    8.4934    2.4840    5.7210 S   0  0  0  0  0
    7.1076    2.2045    6.0358 O   0  0  0  0  0
    9.0453    3.8171    5.8688 O   0  0  0  0  0
    8.8007    1.9404    4.0492 C   0  0  0  0  0
    8.0618    2.8086    3.0413 C   0  0  0  0  0
    8.2605    2.3012    1.6163 C   0  0  0  0  0
    7.5267    3.0982    0.6872 O   0  0  0  0  0
    8.0413    4.3057    0.3089 C   0  0  0  0  0
    7.1062    5.1979   -0.2165 C   0  0  0  0  0
    7.4947    6.4708   -0.6516 C   0  0  0  0  0
    8.8390    6.8792   -0.5762 C   0  0  0  0  0
    9.7698    5.9584   -0.0612 C   0  0  0  0  0
    9.3779    4.6855    0.3752 C   0  0  0  0  0
    9.3088    8.2091   -1.0029 C   0  0  0  0  0
    8.8901    9.3718   -0.3308 C   0  0  0  0  0
    9.3147   10.6501   -0.7358 C   0  0  0  0  0
   10.2065   10.7411   -1.8046 C   0  0  0  0  0
   10.6475    9.6076   -2.4782 C   0  0  0  0  0
   10.1966    8.3470   -2.0821 C   0  0  0  0  0
   10.6578   11.9414   -2.1956 F   0  0  0  0  0
    8.8431   11.9063   -0.0384 C   0  0  0  0  0
    9.7333   12.2513    1.1563 C   0  0  0  0  0
    9.3280   13.4904    1.7564 O   0  0  0  0  0
    7.9686   13.5371    1.9391 C   0  0  0  0  0
    7.0780   12.6632    1.2864 C   0  0  0  0  0
    7.4856   11.7076    0.3933 O   0  0  0  0  0
    5.7077   12.7260    1.5350 C   0  0  0  0  0
    5.2624   13.6818    2.4227 C   0  0  0  0  0
    6.1260   14.5737    3.0431 C   0  0  0  0  0
    7.4907   14.5185    2.8109 C   0  0  0  0  0
    5.3378   15.5205    3.8787 C   0  0  0  0  0
    4.0155   14.7308    3.9200 C   0  0  0  0  0
    3.9477   13.8669    2.7598 O   0  0  0  0  0
    5.1958   16.8797    3.2009 C   0  0  0  0  0
    4.5265   17.8496    4.1296 C   0  0  0  0  0
    3.3266   17.9956    4.2769 O   0  0  0  0  0
    5.4033   18.5448    4.8775 O   0  0  0  0  0
    6.2574    7.4904   -1.3068 Cl  0  0  0  0  0
   10.5410    1.5153    6.4032 H   0  0  0  0  0
    9.1713    0.3556    6.5023 H   0  0  0  0  0
    9.3592    1.6327    7.7413 H   0  0  0  0  0
    8.4753    0.8973    3.9828 H   0  0  0  0  0
    9.8813    1.9912    3.8829 H   0  0  0  0  0
    8.3988    3.8485    3.1246 H   0  0  0  0  0
    6.9885    2.8325    3.2684 H   0  0  0  0  0
    7.8446    1.2891    1.5426 H   0  0  0  0  0
    9.3162    2.2053    1.3433 H   0  0  0  0  0
    6.0629    4.8972   -0.2798 H   0  0  0  0  0
   10.8214    6.2329    0.0095 H   0  0  0  0  0
   10.1495    4.0216    0.7478 H   0  0  0  0  0
    8.2040    9.2803    0.5121 H   0  0  0  0  0
   11.3333    9.7121   -3.3131 H   0  0  0  0  0
   10.5351    7.4688   -2.6285 H   0  0  0  0  0
    8.8245   12.7383   -0.7559 H   0  0  0  0  0
   10.7773   12.3683    0.8445 H   0  0  0  0  0
    9.7047   11.4700    1.9276 H   0  0  0  0  0
    5.0155   12.0506    1.0461 H   0  0  0  0  0
    8.1755   15.2073    3.2940 H   0  0  0  0  0
    5.7490   15.6193    4.8895 H   0  0  0  0  0
    3.1267   15.3684    3.9381 H   0  0  0  0  0
    3.9781   14.0860    4.8084 H   0  0  0  0  0
    4.6099   16.8268    2.2748 H   0  0  0  0  0
    6.1731   17.2900    2.9165 H   0  0  0  0  0
    4.8396   19.1212    5.4354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 25 31  1  0  0  0
 25 26  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381302

>  <PubChem CID>
71615468

>  <Formula>
C28H26ClFO8S

>  <Molecular Weight>
577.016000

>  <IUPAC Name>
2-[(8S)-3-[5-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)CCCOC1=CC(=C(C=C1)C2=CC(=C(C=C2)F)C3COC4=C(O3)C=C5C(=C4)C(CO5)CC(=O)O)Cl

>  <Isomeric SMILES>
CS(=O)(=O)CCCOC1=CC(=C(C=C1)C2=CC(=C(C=C2)F)C3COC4=C(O3)C=C5C(=C4)[C@@H](CO5)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C28H26ClFO8S/c1-39(33,34)8-2-7-35-18-4-5-19(22(29)11-18)16-3-6-23(30)21(9-16)27-15-37-25-12-20-17(10-28(31)32)14-36-24(20)13-26(25)38-27/h3-6,9,11-13,17,27H,2,7-8,10,14-15H2,1H3,(H,31,32)/t17-,27?/m1/s1

>  <InChI Key>
BRSQQSIXEONPIL-MOJDWNGGSA-N

