
 CHEMBL1688475

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.0441    0.0667   -0.8175 C   0  0  0  0  0
    0.8116   -0.7337   -2.0743 C   0  0  0  0  0
    0.8066   -2.1539   -2.0787 C   0  0  0  0  0
    0.5613   -2.8260   -3.3077 C   0  0  0  0  0
    0.3508   -2.0875   -4.4846 C   0  0  0  0  0
    0.3426   -0.6982   -4.4611 C   0  0  0  0  0
    0.5622   -0.0267   -3.2639 C   0  0  0  0  0
    0.5465   -4.3310   -3.4129 C   0  0  0  0  0
    1.0422   -2.9237   -0.8361 C   0  0  0  0  0
    2.1786   -3.7395   -0.6967 C   0  0  0  0  0
    2.3732   -4.5446    0.4386 C   0  0  0  0  0
    1.4489   -4.4696    1.4858 C   0  0  0  0  0
    0.3306   -3.6433    1.3794 C   0  0  0  0  0
    0.1203   -2.8925    0.2210 C   0  0  0  0  0
    3.5555   -5.4796    0.5044 C   0  0  0  0  0
    4.7464   -4.7769    0.8422 O   0  0  0  0  0
    5.1893   -4.7669    2.1335 C   0  0  0  0  0
    6.3006   -3.9443    2.3462 C   0  0  0  0  0
    6.8821   -3.8341    3.6126 C   0  0  0  0  0
    6.3262   -4.5190    4.7013 C   0  0  0  0  0
    5.2246   -5.3566    4.4805 C   0  0  0  0  0
    4.6616   -5.4816    3.2057 C   0  0  0  0  0
    6.9174   -4.4117    6.0865 C   0  0  0  0  0
    8.0665   -5.3900    6.2810 C   0  0  0  0  0
    8.6408   -5.2342    7.6555 C   0  0  0  0  0
    9.5801   -4.5272    7.9715 O   0  0  0  0  0
    7.9815   -5.9566    8.5813 O   0  0  0  0  0
    7.9607   -3.0269    3.8653 O   0  0  0  0  0
    8.9936   -3.1154    2.8873 C   0  0  0  0  0
    0.1323    0.0914   -0.2126 H   0  0  0  0  0
    1.3180    1.1012   -1.0534 H   0  0  0  0  0
    1.8679   -0.3480   -0.2288 H   0  0  0  0  0
    0.1813   -2.5982   -5.4302 H   0  0  0  0  0
    0.1644   -0.1389   -5.3755 H   0  0  0  0  0
    0.5469    1.0612   -3.2626 H   0  0  0  0  0
   -0.0009   -4.7830   -2.5801 H   0  0  0  0  0
    1.5703   -4.7175   -3.4356 H   0  0  0  0  0
    0.0442   -4.6588   -4.3297 H   0  0  0  0  0
    2.9137   -3.7675   -1.5002 H   0  0  0  0  0
    1.5859   -5.0589    2.3886 H   0  0  0  0  0
   -0.3874   -3.5923    2.1938 H   0  0  0  0  0
   -0.7744   -2.2784    0.1435 H   0  0  0  0  0
    3.7132   -5.8990   -0.4978 H   0  0  0  0  0
    3.3535   -6.3547    1.1297 H   0  0  0  0  0
    6.6871   -3.3739    1.5069 H   0  0  0  0  0
    4.7935   -5.9209    5.3053 H   0  0  0  0  0
    3.8119   -6.1453    3.1021 H   0  0  0  0  0
    6.1340   -4.5951    6.8339 H   0  0  0  0  0
    7.2493   -3.3824    6.2742 H   0  0  0  0  0
    8.8714   -5.2216    5.5561 H   0  0  0  0  0
    7.7428   -6.4287    6.1431 H   0  0  0  0  0
    8.4511   -5.7504    9.4168 H   0  0  0  0  0
    8.7315   -2.5559    1.9844 H   0  0  0  0  0
    9.2296   -4.1583    2.6472 H   0  0  0  0  0
    9.8923   -2.6583    3.3122 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 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 45  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1688475

>  <PubChem CID>
51350140

>  <Formula>
C25H26O4

>  <Molecular Weight>
390.479000

>  <IUPAC Name>
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)OC

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC(=C(C=C3)CCC(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C25H26O4/c1-17-6-4-7-18(2)25(17)21-9-5-8-19(14-21)16-29-22-12-10-20(11-13-24(26)27)23(15-22)28-3/h4-10,12,14-15H,11,13,16H2,1-3H3,(H,26,27)

>  <InChI Key>
ABCSQINXDHMUDI-UHFFFAOYSA-N

