
 CHEMBL3287722

 57 58  0  0  0  0  0  0  0  0999 V2000
    3.7180   -1.4362    2.3933 C   0  0  0  0  0
    3.1742   -0.2222    1.6566 C   0  0  0  0  0
    4.2543    0.8415    1.4726 C   0  0  0  0  0
    3.7158    2.1166    0.8418 C   0  0  0  0  0
    2.5326    2.2658    0.5425 O   0  0  0  0  0
    4.6525    3.2616    0.6336 C   0  0  0  0  0
    4.1518    4.5668    0.4772 C   0  0  0  0  0
    5.0174    5.6654    0.3220 C   0  0  0  0  0
    6.4074    5.4452    0.3435 C   0  0  0  0  0
    6.9038    4.1435    0.4573 C   0  0  0  0  0
    6.0351    3.0591    0.6063 C   0  0  0  0  0
    7.2071    6.5529    0.2111 O   0  0  0  0  0
    8.5302    6.4433    0.7364 C   0  0  0  0  0
    9.1993    7.8117    0.6397 C   0  0  0  0  0
   10.6094    7.7681    1.2164 C   0  0  0  0  0
   11.3646    9.0743    0.9944 C   0  0  0  0  0
   12.6672    8.9039    1.5578 O   0  0  0  0  0
   13.6561    9.6996    1.0454 C   0  0  0  0  0
   14.9582    9.1722    1.0794 C   0  0  0  0  0
   16.0242    9.9421    0.5879 C   0  0  0  0  0
   15.7993   11.2260    0.0776 C   0  0  0  0  0
   14.5032   11.7474    0.0608 C   0  0  0  0  0
   13.4348   10.9874    0.5478 C   0  0  0  0  0
   16.9634   11.9969   -0.4212 C   0  0  0  0  0
   18.0834   11.5570   -0.6093 O   0  0  0  0  0
   16.6770   13.2932   -0.6260 O   0  0  0  0  0
   15.2283    7.8154    1.6682 C   0  0  0  0  0
    4.4700    7.0659    0.2231 C   0  0  0  0  0
    2.8020    4.8227    0.4880 O   0  0  0  0  0
    2.9485   -2.2092    2.4741 H   0  0  0  0  0
    4.0364   -1.1665    3.4062 H   0  0  0  0  0
    4.5777   -1.8640    1.8673 H   0  0  0  0  0
    2.3241    0.1881    2.2142 H   0  0  0  0  0
    2.7924   -0.5325    0.6765 H   0  0  0  0  0
    5.0403    0.4276    0.8320 H   0  0  0  0  0
    4.6818    1.1021    2.4475 H   0  0  0  0  0
    7.9685    3.9349    0.4244 H   0  0  0  0  0
    6.4724    2.0696    0.6892 H   0  0  0  0  0
    9.1140    5.7290    0.1453 H   0  0  0  0  0
    8.4929    6.1208    1.7847 H   0  0  0  0  0
    8.5941    8.5607    1.1642 H   0  0  0  0  0
    9.2241    8.1239   -0.4117 H   0  0  0  0  0
   11.1795    6.9480    0.7608 H   0  0  0  0  0
   10.5722    7.5437    2.2898 H   0  0  0  0  0
   10.8538    9.9002    1.5024 H   0  0  0  0  0
   11.4202    9.2775   -0.0823 H   0  0  0  0  0
   17.0371    9.5436    0.6097 H   0  0  0  0  0
   14.3116   12.7466   -0.3246 H   0  0  0  0  0
   12.4432   11.4293    0.5466 H   0  0  0  0  0
   17.5341   13.6801   -0.9064 H   0  0  0  0  0
   16.2346    7.4644    1.4170 H   0  0  0  0  0
   14.5224    7.0748    1.2781 H   0  0  0  0  0
   15.1429    7.8580    2.7583 H   0  0  0  0  0
    3.4581    7.0814   -0.1933 H   0  0  0  0  0
    5.0816    7.6863   -0.4397 H   0  0  0  0  0
    4.4468    7.5239    1.2176 H   0  0  0  0  0
    2.3247    3.9627    0.4620 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  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 13  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
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287722

>  <PubChem CID>
90643857

>  <Formula>
C23H28O6

>  <Molecular Weight>
400.471000

>  <IUPAC Name>
4-[4-(4-butanoyl-3-hydroxy-2-methylphenoxy)butoxy]-3-methylbenzoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC(=O)C1=C(C(=C(C=C1)OCCCCOC2=C(C=C(C=C2)C(=O)O)C)C)O

>  <Isomeric SMILES>
CCCC(=O)C1=C(C(=C(C=C1)OCCCCOC2=C(C=C(C=C2)C(=O)O)C)C)O

>  <InChI Std. ID>
InChI=1S/C23H28O6/c1-4-7-19(24)18-9-11-21(16(3)22(18)25)29-13-6-5-12-28-20-10-8-17(23(26)27)14-15(20)2/h8-11,14,25H,4-7,12-13H2,1-3H3,(H,26,27)

>  <InChI Key>
AAIOMRHKGUVZIS-UHFFFAOYSA-N

