
 CHEMBL2047170

 69 72  0  0  0  0  0  0  0  0999 V2000
    4.1634    2.5085    1.9493 C   0  0  0  0  0
    4.1087    1.3413    0.9861 C   0  0  0  0  0
    3.3170    1.4103   -0.1959 C   0  0  0  0  0
    3.3155    0.3161   -1.1087 C   0  0  0  0  0
    4.0347   -0.8539   -0.7863 C   0  0  0  0  0
    4.7874   -0.9317    0.3935 C   0  0  0  0  0
    4.8849    0.1887    1.2322 C   0  0  0  0  0
    6.0159    0.1650    2.5570 Cl  0  0  0  0  0
    5.4803   -2.0932    0.6557 O   0  0  0  0  0
    4.9472   -2.8150    1.7757 C   0  0  0  0  0
    4.0333   -3.9429    1.3091 C   0  0  0  0  0
    3.5244   -4.7511    2.4938 C   0  0  0  0  0
    2.3523   -5.9953    1.9857 S   0  0  0  0  0
    1.1758   -5.3224    1.4707 O   0  0  0  0  0
    3.0584   -6.9863    1.1982 O   0  0  0  0  0
    1.8987   -6.7581    3.5239 C   0  0  0  0  0
    4.0032   -2.2267   -1.8553 Cl  0  0  0  0  0
    2.5110    0.3764   -2.3908 C   0  0  0  0  0
    2.5064    2.6124   -0.4824 C   0  0  0  0  0
    1.1105    2.5896   -0.3159 C   0  0  0  0  0
    0.3217    3.7092   -0.6241 C   0  0  0  0  0
    0.9517    4.8804   -1.0629 C   0  0  0  0  0
    2.3370    4.9229   -1.2191 C   0  0  0  0  0
    3.1079    3.7939   -0.9410 C   0  0  0  0  0
   -1.1801    3.6497   -0.4749 C   0  0  0  0  0
   -1.5860    4.0414    0.8360 O   0  0  0  0  0
   -1.8235    5.3685    1.0666 C   0  0  0  0  0
   -1.5553    5.7947    2.3699 C   0  0  0  0  0
   -1.7844    7.1180    2.6913 C   0  0  0  0  0
   -2.2783    8.0221    1.7685 C   0  0  0  0  0
   -2.5726    7.6134    0.4792 C   0  0  0  0  0
   -2.3498    6.2743    0.1318 C   0  0  0  0  0
   -2.3952    9.3675    2.3921 C   0  0  0  0  0
   -2.0628    8.9982    3.8502 C   0  0  0  0  0
   -1.5285    7.6573    3.9211 O   0  0  0  0  0
   -1.4188   10.3927    1.8228 C   0  0  0  0  0
   -1.9762   11.0278    0.5822 C   0  0  0  0  0
   -1.6888   10.7526   -0.5700 O   0  0  0  0  0
   -2.8943   11.9755    0.8545 O   0  0  0  0  0
    4.2383    2.1677    2.9869 H   0  0  0  0  0
    3.2548    3.1166    1.9221 H   0  0  0  0  0
    5.0224    3.1452    1.7154 H   0  0  0  0  0
    4.4076   -2.1716    2.4812 H   0  0  0  0  0
    5.8043   -3.2355    2.3140 H   0  0  0  0  0
    4.5665   -4.5878    0.6002 H   0  0  0  0  0
    3.1872   -3.5235    0.7532 H   0  0  0  0  0
    3.0104   -4.1045    3.2127 H   0  0  0  0  0
    4.3488   -5.2635    2.9992 H   0  0  0  0  0
    2.7925   -7.1815    3.9853 H   0  0  0  0  0
    1.1757   -7.5483    3.3126 H   0  0  0  0  0
    1.4485   -6.0034    4.1720 H   0  0  0  0  0
    3.0448   -0.0958   -3.2215 H   0  0  0  0  0
    2.3281    1.4011   -2.7260 H   0  0  0  0  0
    1.5472   -0.1227   -2.2489 H   0  0  0  0  0
    0.6313    1.6813    0.0473 H   0  0  0  0  0
    0.3670    5.7701   -1.2860 H   0  0  0  0  0
    2.8161    5.8366   -1.5615 H   0  0  0  0  0
    4.1860    3.8399   -1.0805 H   0  0  0  0  0
   -1.5056    2.6097   -0.6041 H   0  0  0  0  0
   -1.6768    4.1947   -1.2831 H   0  0  0  0  0
   -1.1673    5.1055    3.1114 H   0  0  0  0  0
   -2.9683    8.3060   -0.2578 H   0  0  0  0  0
   -2.6163    5.9668   -0.8733 H   0  0  0  0  0
   -3.4278    9.7324    2.3369 H   0  0  0  0  0
   -1.3394    9.6822    4.3076 H   0  0  0  0  0
   -2.9699    9.0228    4.4674 H   0  0  0  0  0
   -0.4429    9.9544    1.5821 H   0  0  0  0  0
   -1.2291   11.2007    2.5403 H   0  0  0  0  0
   -3.1674   12.3072   -0.0270 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 19  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 35  1  0  0  0
 29 30  2  0  0  0
 30 33  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2047170

>  <PubChem CID>
24857376

>  <Formula>
C29H30Cl2O7S

>  <Molecular Weight>
593.512000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=C(C(=C1Cl)OCCCS(=O)(=O)C)Cl)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=C(C(=C1Cl)OCCCS(=O)(=O)C)Cl)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30Cl2O7S/c1-17-26(18(2)28(31)29(27(17)30)36-10-5-11-39(3,34)35)20-7-4-6-19(12-20)15-37-22-8-9-23-21(13-25(32)33)16-38-24(23)14-22/h4,6-9,12,14,21H,5,10-11,13,15-16H2,1-3H3,(H,32,33)/t21-/m1/s1

>  <InChI Key>
LEQBIYIYFWBWEQ-OAQYLSRUSA-N

