
 CHEMBL3287709

 55 56  0  0  0  0  0  0  0  0999 V2000
    7.0436    8.6802    6.0329 C   0  0  0  0  0
    6.8536    7.4183    5.2047 C   0  0  0  0  0
    8.1874    6.7622    4.8863 C   0  0  0  0  0
    9.1559    6.8811    5.6404 O   0  0  0  0  0
    8.3130    5.8272    3.7281 C   0  0  0  0  0
    7.6875    6.0005    2.4855 C   0  0  0  0  0
    7.8650    5.0591    1.4461 C   0  0  0  0  0
    8.6969    3.9397    1.6671 C   0  0  0  0  0
    9.3401    3.7850    2.8959 C   0  0  0  0  0
    9.1505    4.7199    3.9146 C   0  0  0  0  0
    8.8295    3.0802    0.6110 O   0  0  0  0  0
    9.5620    1.8660    0.7660 C   0  0  0  0  0
   11.0462    2.0845    0.4726 C   0  0  0  0  0
   11.8959    0.8241    0.6641 C   0  0  0  0  0
   11.4703   -0.3461   -0.2205 C   0  0  0  0  0
   11.5010    0.0758   -1.5824 O   0  0  0  0  0
   10.7209   -0.6160   -2.4742 C   0  0  0  0  0
   10.4399    0.0275   -3.6973 C   0  0  0  0  0
    9.6520   -0.6221   -4.6528 C   0  0  0  0  0
    9.1319   -1.8926   -4.3910 C   0  0  0  0  0
    9.4051   -2.5225   -3.1727 C   0  0  0  0  0
   10.2198   -1.8965   -2.2276 C   0  0  0  0  0
    8.8035   -3.8485   -2.9105 C   0  0  0  0  0
    8.2695   -4.5624   -3.7394 O   0  0  0  0  0
    8.8426   -4.1915   -1.6137 O   0  0  0  0  0
   10.9751    1.2809   -3.8556 O   0  0  0  0  0
   10.5997    2.0152   -5.0128 C   0  0  0  0  0
    7.1672    5.2337    0.1187 C   0  0  0  0  0
    6.9383    7.1266    2.2752 O   0  0  0  0  0
    6.0866    9.1923    6.1719 H   0  0  0  0  0
    7.7350    9.3722    5.5400 H   0  0  0  0  0
    7.4502    8.4453    7.0218 H   0  0  0  0  0
    6.3001    7.6957    4.3114 H   0  0  0  0  0
    6.2467    6.6962    5.7615 H   0  0  0  0  0
   10.0102    2.9561    3.0972 H   0  0  0  0  0
    9.6695    4.5810    4.8622 H   0  0  0  0  0
    9.1439    1.1786    0.0225 H   0  0  0  0  0
    9.3838    1.3958    1.7397 H   0  0  0  0  0
   11.4445    2.8758    1.1177 H   0  0  0  0  0
   11.1570    2.4683   -0.5493 H   0  0  0  0  0
   11.8643    0.5125    1.7146 H   0  0  0  0  0
   12.9363    1.0833    0.4334 H   0  0  0  0  0
   10.4697   -0.6728    0.0848 H   0  0  0  0  0
   12.1702   -1.1789   -0.0878 H   0  0  0  0  0
    9.4191   -0.1667   -5.6089 H   0  0  0  0  0
    8.5088   -2.3834   -5.1373 H   0  0  0  0  0
   10.4545   -2.4235   -1.3102 H   0  0  0  0  0
    8.3591   -5.0445   -1.5806 H   0  0  0  0  0
   11.0633    3.0045   -4.9478 H   0  0  0  0  0
    9.5150    2.1596   -5.0568 H   0  0  0  0  0
   10.9722    1.5334   -5.9226 H   0  0  0  0  0
    6.0845    5.1452    0.2580 H   0  0  0  0  0
    7.4613    4.4923   -0.6294 H   0  0  0  0  0
    7.4025    6.2140   -0.3086 H   0  0  0  0  0
    6.5322    7.1115    1.3951 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 47  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287709

>  <PubChem CID>
90643880

>  <Formula>
C22H26O7

>  <Molecular Weight>
402.443000

>  <IUPAC Name>
3-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-4-methoxybenzoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(=O)C1=C(C(=C(C=C1)OCCCCOC2=C(C=CC(=C2)C(=O)O)OC)C)O

>  <Isomeric SMILES>
CCC(=O)C1=C(C(=C(C=C1)OCCCCOC2=C(C=CC(=C2)C(=O)O)OC)C)O

>  <InChI Std. ID>
InChI=1S/C22H26O7/c1-4-17(23)16-8-10-18(14(2)21(16)24)28-11-5-6-12-29-20-13-15(22(25)26)7-9-19(20)27-3/h7-10,13,24H,4-6,11-12H2,1-3H3,(H,25,26)

>  <InChI Key>
CJVXZWPOBFMNMR-UHFFFAOYSA-N

