
 CHEMBL2047158

 69 72  0  0  0  0  0  0  0  0999 V2000
    7.1646    1.7046    6.9123 C   0  0  0  0  0
    6.8102    2.3485    5.5871 C   0  0  0  0  0
    7.7809    1.6773    4.2488 S   0  0  0  0  0
    9.1694    2.0362    4.4723 O   0  0  0  0  0
    7.3894    0.2936    4.0617 O   0  0  0  0  0
    7.2078    2.5990    2.8457 C   0  0  0  0  0
    7.8820    2.1070    1.5785 C   0  0  0  0  0
    7.4112    2.8442    0.4439 O   0  0  0  0  0
    7.9332    4.0958    0.2688 C   0  0  0  0  0
    7.0419    5.0560   -0.2024 C   0  0  0  0  0
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    8.8070    6.7431   -0.2149 C   0  0  0  0  0
    9.7119    5.7560    0.2503 C   0  0  0  0  0
    9.2663    4.4384    0.4692 C   0  0  0  0  0
   11.1713    6.0632    0.4785 C   0  0  0  0  0
    9.2571    8.1259   -0.4647 C   0  0  0  0  0
    8.9277    9.1586    0.4288 C   0  0  0  0  0
    9.3018   10.4883    0.1786 C   0  0  0  0  0
   10.0571   10.7733   -0.9656 C   0  0  0  0  0
   10.4091    9.7560   -1.8525 C   0  0  0  0  0
   10.0031    8.4439   -1.6087 C   0  0  0  0  0
    8.8958   11.5831    1.1365 C   0  0  0  0  0
    9.8626   11.7632    2.1702 O   0  0  0  0  0
   10.9120   12.6111    1.9467 C   0  0  0  0  0
   12.0435   12.3564    2.7258 C   0  0  0  0  0
   13.1544   13.1593    2.5563 C   0  0  0  0  0
   13.1773   14.2084    1.6513 C   0  0  0  0  0
   12.0487   14.5047    0.9088 C   0  0  0  0  0
   10.9116   13.6998    1.0609 C   0  0  0  0  0
   14.4917   14.9041    1.7351 C   0  0  0  0  0
   15.2562   13.8512    2.5585 C   0  0  0  0  0
   14.3157   13.0167    3.2690 O   0  0  0  0  0
   15.1980   15.1796    0.4144 C   0  0  0  0  0
   14.7055   16.4387   -0.2375 C   0  0  0  0  0
   13.8316   16.5258   -1.0830 O   0  0  0  0  0
   15.3394   17.5374    0.2111 O   0  0  0  0  0
    6.4365    7.3677   -0.9418 C   0  0  0  0  0
    6.5471    2.1196    7.7148 H   0  0  0  0  0
    8.2154    1.8776    7.1656 H   0  0  0  0  0
    7.0027    0.6223    6.8815 H   0  0  0  0  0
    6.9964    3.4256    5.6230 H   0  0  0  0  0
    5.7571    2.1730    5.3472 H   0  0  0  0  0
    7.4192    3.6564    3.0311 H   0  0  0  0  0
    6.1221    2.4779    2.7754 H   0  0  0  0  0
    7.5988    1.0630    1.4006 H   0  0  0  0  0
    8.9733    2.1016    1.6558 H   0  0  0  0  0
    6.0076    4.7687   -0.3801 H   0  0  0  0  0
    9.9914    3.6896    0.7730 H   0  0  0  0  0
   11.6574    5.2724    1.0607 H   0  0  0  0  0
   11.2950    6.9913    1.0450 H   0  0  0  0  0
   11.6934    6.1439   -0.4800 H   0  0  0  0  0
    8.3595    8.9210    1.3269 H   0  0  0  0  0
   10.3793   11.7901   -1.1763 H   0  0  0  0  0
   10.9963    9.9862   -2.7378 H   0  0  0  0  0
   10.2717    7.6629   -2.3172 H   0  0  0  0  0
    7.9644   11.2836    1.6333 H   0  0  0  0  0
    8.6320   12.5026    0.6045 H   0  0  0  0  0
   12.0570   11.5386    3.4379 H   0  0  0  0  0
   12.0181   15.3498    0.2280 H   0  0  0  0  0
   10.0339   13.9694    0.4844 H   0  0  0  0  0
   14.3673   15.8192    2.3273 H   0  0  0  0  0
   15.8671   13.1923    1.9273 H   0  0  0  0  0
   15.9238   14.3285    3.2843 H   0  0  0  0  0
   15.0781   14.3547   -0.2990 H   0  0  0  0  0
   16.2789   15.2950    0.5701 H   0  0  0  0  0
   14.9443   18.2704   -0.3072 H   0  0  0  0  0
    6.8128    7.9219   -1.8072 H   0  0  0  0  0
    6.1735    8.0671   -0.1420 H   0  0  0  0  0
    5.5163    6.8672   -1.2627 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 10 47  1  0  0  0
 11 12  2  0  0  0
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 33 34  1  0  0  0
 33 64  1  0  0  0
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 34 36  1  0  0  0
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 37 67  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2047158

>  <PubChem CID>
57414539

>  <Formula>
C29H32O7S

>  <Molecular Weight>
524.628000

>  <IUPAC Name>
2-[(3S)-6-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCS(=O)(=O)CCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C

>  <Isomeric SMILES>
CCS(=O)(=O)CCOC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C29H32O7S/c1-4-37(32,33)11-10-34-25-12-19(2)29(20(3)13-25)22-7-5-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h5-9,12-14,16,23H,4,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

>  <InChI Key>
CSSOGIIITHPMGY-HSZRJFAPSA-N

