
 CHEMBL2047166

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.3546   -0.1711    0.4655 C   0  0  0  0  0
    2.8506   -0.2266    0.2350 C   0  0  0  0  0
    3.6425    0.9217    0.4964 C   0  0  0  0  0
    5.0422    0.8362    0.3758 C   0  0  0  0  0
    5.6716   -0.3670    0.0119 C   0  0  0  0  0
    4.8762   -1.4436   -0.4395 C   0  0  0  0  0
    3.4601   -1.4072   -0.2738 C   0  0  0  0  0
    2.6629   -2.6209   -0.5713 C   0  0  0  0  0
    2.8906   -3.8011    0.1598 C   0  0  0  0  0
    2.2660   -5.0088   -0.1782 C   0  0  0  0  0
    1.3118   -5.0100   -1.2009 C   0  0  0  0  0
    1.0347   -3.8375   -1.9066 C   0  0  0  0  0
    1.7216   -2.6573   -1.6093 C   0  0  0  0  0
    2.6613   -6.2803    0.5317 C   0  0  0  0  0
    1.8599   -6.5041    1.6872 O   0  0  0  0  0
    0.7537   -7.2957    1.5595 C   0  0  0  0  0
   -0.2697   -7.0184    2.4684 C   0  0  0  0  0
   -1.4265   -7.7672    2.4014 C   0  0  0  0  0
   -1.5944   -8.7839    1.4752 C   0  0  0  0  0
   -0.5693   -9.1074    0.6048 C   0  0  0  0  0
    0.6120   -8.3579    0.6526 C   0  0  0  0  0
   -2.9255   -9.4195    1.6757 C   0  0  0  0  0
   -3.5449   -8.3690    2.6156 C   0  0  0  0  0
   -2.4954   -7.5984    3.2402 O   0  0  0  0  0
   -3.7695   -9.6013    0.4210 C   0  0  0  0  0
   -3.4070  -10.8559   -0.3194 C   0  0  0  0  0
   -2.7004  -10.9391   -1.3075 O   0  0  0  0  0
   -3.9596  -11.9550    0.2286 O   0  0  0  0  0
    5.5512   -2.6526   -1.0569 C   0  0  0  0  0
    7.1696   -0.5230    0.1112 C   0  0  0  0  0
    5.7750    1.9534    0.7057 O   0  0  0  0  0
    6.5482    2.4601   -0.3886 C   0  0  0  0  0
    5.9158    3.7240   -0.9561 C   0  0  0  0  0
    6.7753    4.2721   -2.0853 C   0  0  0  0  0
    6.0376    5.6977   -2.8558 S   0  0  0  0  0
    4.8218    5.2731   -3.5213 O   0  0  0  0  0
    6.0303    6.7793   -1.8909 O   0  0  0  0  0
    7.2220    6.1074   -4.1150 C   0  0  0  0  0
    3.0030    2.2030    0.9772 C   0  0  0  0  0
    0.9429   -1.1476    0.7373 H   0  0  0  0  0
    0.8513    0.1940   -0.4352 H   0  0  0  0  0
    1.0993    0.4849    1.3035 H   0  0  0  0  0
    3.6086   -3.7850    0.9793 H   0  0  0  0  0
    0.7878   -5.9260   -1.4640 H   0  0  0  0  0
    0.2975   -3.8475   -2.7055 H   0  0  0  0  0
    1.5229   -1.7640   -2.1974 H   0  0  0  0  0
    3.6956   -6.1785    0.8850 H   0  0  0  0  0
    2.7002   -7.1147   -0.1741 H   0  0  0  0  0
   -0.1649   -6.2242    3.1993 H   0  0  0  0  0
   -0.6527   -9.9315   -0.0965 H   0  0  0  0  0
    1.4136   -8.6523   -0.0156 H   0  0  0  0  0
   -2.7864  -10.3639    2.2166 H   0  0  0  0  0
   -4.1952   -7.6641    2.0815 H   0  0  0  0  0
   -4.1444   -8.8471    3.3981 H   0  0  0  0  0
   -3.6681   -8.7543   -0.2684 H   0  0  0  0  0
   -4.8354   -9.6680    0.6738 H   0  0  0  0  0
   -3.6644  -12.6880   -0.3524 H   0  0  0  0  0
    4.9171   -3.1321   -1.8094 H   0  0  0  0  0
    5.8152   -3.3796   -0.2834 H   0  0  0  0  0
    6.4587   -2.3659   -1.5983 H   0  0  0  0  0
    7.4296   -1.5158    0.4946 H   0  0  0  0  0
    7.6054    0.1878    0.8203 H   0  0  0  0  0
    7.6382   -0.3832   -0.8673 H   0  0  0  0  0
    6.6819    1.7339   -1.1988 H   0  0  0  0  0
    7.5436    2.6909    0.0082 H   0  0  0  0  0
    5.7904    4.4702   -0.1626 H   0  0  0  0  0
    4.9055    3.4992   -1.3179 H   0  0  0  0  0
    6.9109    3.5202   -2.8699 H   0  0  0  0  0
    7.7584    4.5757   -1.7111 H   0  0  0  0  0
    8.1789    6.3317   -3.6398 H   0  0  0  0  0
    6.8577    6.9825   -4.6563 H   0  0  0  0  0
    7.3194    5.2599   -4.7964 H   0  0  0  0  0
    2.1098    2.4348    0.3874 H   0  0  0  0  0
    3.6618    3.0696    0.8758 H   0  0  0  0  0
    2.7301    2.1102    2.0332 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 30  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 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 38  1  0  0  0
 35 37  2  0  0  0
 35 36  2  0  0  0
 38 70  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
 39 73  1  0  0  0
 39 74  1  0  0  0
 39 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2047166

>  <PubChem CID>
57414679

>  <Formula>
C31H36O7S

>  <Molecular Weight>
552.682000

>  <IUPAC Name>
2-[(3S)-6-[[3-[2,3,5,6-tetramethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C31H36O7S/c1-19-21(3)31(36-12-7-13-39(5,34)35)22(4)20(2)30(19)24-9-6-8-23(14-24)17-37-26-10-11-27-25(15-29(32)33)18-38-28(27)16-26/h6,8-11,14,16,25H,7,12-13,15,17-18H2,1-5H3,(H,32,33)/t25-/m1/s1

>  <InChI Key>
FZPYJAIVCJYEMV-RUZDIDTESA-N

