
 CHEMBL2179472

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.0356   -0.3247    0.7290 C   0  0  0  0  0
    2.5083   -0.1724    0.4465 C   0  0  0  0  0
    3.1093    1.0744    0.6950 C   0  0  0  0  0
    4.4613    1.2916    0.4381 C   0  0  0  0  0
    5.2358    0.2480   -0.0559 C   0  0  0  0  0
    4.6610   -1.0048   -0.3396 C   0  0  0  0  0
    3.2839   -1.2328   -0.0816 C   0  0  0  0  0
    2.6863   -2.5559   -0.3486 C   0  0  0  0  0
    2.9958   -3.6565    0.4693 C   0  0  0  0  0
    2.5093   -4.9417    0.1836 C   0  0  0  0  0
    1.6505   -5.1082   -0.9100 C   0  0  0  0  0
    1.3102   -4.0211   -1.7153 C   0  0  0  0  0
    1.8345   -2.7569   -1.4437 C   0  0  0  0  0
    2.9259   -6.1178    1.0353 C   0  0  0  0  0
    1.9755   -6.3946    2.0622 O   0  0  0  0  0
    0.9410   -7.2435    1.7826 C   0  0  0  0  0
   -0.2010   -7.0481    2.5633 C   0  0  0  0  0
   -1.3020   -7.8478    2.3306 C   0  0  0  0  0
   -1.3036   -8.8368    1.3609 C   0  0  0  0  0
   -0.1622   -9.0816    0.6185 C   0  0  0  0  0
    0.9657   -8.2797    0.8360 C   0  0  0  0  0
   -2.6181   -9.5358    1.3682 C   0  0  0  0  0
   -3.3982   -8.5594    2.2681 C   0  0  0  0  0
   -2.4731   -7.7575    3.0341 O   0  0  0  0  0
   -3.2959   -9.6901    0.0126 C   0  0  0  0  0
   -2.7882  -10.8876   -0.7342 C   0  0  0  0  0
   -1.9547  -10.8898   -1.6256 O   0  0  0  0  0
   -3.3577  -12.0346   -0.3215 O   0  0  0  0  0
    5.5585   -2.0901   -0.8822 C   0  0  0  0  0
    4.9222    2.5415    0.7469 O   0  0  0  0  0
    5.9865    3.0639   -0.0499 C   0  0  0  0  0
    5.4685    3.5522   -1.3997 C   0  0  0  0  0
    6.5999    4.0811   -2.2674 C   0  0  0  0  0
    5.9808    4.7757   -3.7909 S   0  0  0  0  0
    5.3476    3.7150   -4.5492 O   0  0  0  0  0
    5.2709    5.9985   -3.4702 O   0  0  0  0  0
    7.4667    5.2298   -4.6505 C   0  0  0  0  0
    0.8352   -1.2430    1.2896 H   0  0  0  0  0
    0.4710   -0.3344   -0.2086 H   0  0  0  0  0
    0.6590    0.5056    1.3367 H   0  0  0  0  0
    2.5154    1.8954    1.0921 H   0  0  0  0  0
    6.3009    0.3719   -0.2155 H   0  0  0  0  0
    3.6477   -3.5083    1.3293 H   0  0  0  0  0
    1.2418   -6.0873   -1.1474 H   0  0  0  0  0
    0.6445   -4.1607   -2.5632 H   0  0  0  0  0
    1.5805   -1.9237   -2.0957 H   0  0  0  0  0
    3.8643   -5.8672    1.5462 H   0  0  0  0  0
    3.1820   -6.9802    0.4127 H   0  0  0  0  0
   -0.2305   -6.2740    3.3221 H   0  0  0  0  0
   -0.1177   -9.8818   -0.1135 H   0  0  0  0  0
    1.8547   -8.5068    0.2583 H   0  0  0  0  0
   -2.5032  -10.4997    1.8797 H   0  0  0  0  0
   -4.0271   -7.8708    1.6891 H   0  0  0  0  0
   -4.0513   -9.1016    2.9610 H   0  0  0  0  0
   -3.1560   -8.8051   -0.6199 H   0  0  0  0  0
   -4.3798   -9.8160    0.1307 H   0  0  0  0  0
   -2.9595  -12.7228   -0.8960 H   0  0  0  0  0
    5.0845   -2.6129   -1.7189 H   0  0  0  0  0
    5.8061   -2.8056   -0.0920 H   0  0  0  0  0
    6.4970   -1.6748   -1.2654 H   0  0  0  0  0
    6.8208    2.3629   -0.1503 H   0  0  0  0  0
    6.3893    3.9210    0.5030 H   0  0  0  0  0
    4.7120    4.3292   -1.2335 H   0  0  0  0  0
    4.9449    2.7439   -1.9237 H   0  0  0  0  0
    7.2901    3.2743   -2.5340 H   0  0  0  0  0
    7.1544    4.8728   -1.7538 H   0  0  0  0  0
    8.0235    5.9436   -4.0410 H   0  0  0  0  0
    7.1838    5.6888   -5.6000 H   0  0  0  0  0
    8.0577    4.3302   -4.8317 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 37  1  0  0  0
 34 36  2  0  0  0
 34 35  2  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179472

>  <PubChem CID>
71457285

>  <Formula>
C29H32O7S

>  <Molecular Weight>
524.628000

>  <IUPAC Name>
2-[(3R)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C)OCCCS(=O)(=O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)[C@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m0/s1

>  <InChI Key>
BZCALJIHZVNMGJ-QHCPKHFHSA-N

