
 CHEMBL3287719

 58 59  0  0  0  0  0  0  0  0999 V2000
    3.7206   -1.7729   -0.6176 C   0  0  0  0  0
    3.5276   -0.4430   -1.3269 C   0  0  0  0  0
    4.4029    0.6557   -0.7216 C   0  0  0  0  0
    4.2010    1.9876   -1.4255 C   0  0  0  0  0
    3.4230    2.1177   -2.3719 O   0  0  0  0  0
    4.9665    3.1893   -0.9634 C   0  0  0  0  0
    4.7663    4.4353   -1.5891 C   0  0  0  0  0
    5.4793    5.5781   -1.1855 C   0  0  0  0  0
    6.3965    5.4679   -0.1258 C   0  0  0  0  0
    6.5842    4.2396    0.5136 C   0  0  0  0  0
    5.8811    3.1050    0.0931 C   0  0  0  0  0
    7.0320    6.6211    0.2541 O   0  0  0  0  0
    8.3432    6.4726    0.8023 C   0  0  0  0  0
    9.0843    7.7885    0.5764 C   0  0  0  0  0
   10.5105    7.7318    1.1105 C   0  0  0  0  0
   11.3069    8.9816    0.7403 C   0  0  0  0  0
   12.6429    8.7822    1.2053 O   0  0  0  0  0
   13.6181    9.5890    0.6778 C   0  0  0  0  0
   14.6517    9.9915    1.5449 C   0  0  0  0  0
   15.7372   10.7177    1.0414 C   0  0  0  0  0
   15.7919   11.0564   -0.3135 C   0  0  0  0  0
   14.7621   10.6645   -1.1728 C   0  0  0  0  0
   13.6796    9.9276   -0.6766 C   0  0  0  0  0
   14.7820   10.9809   -2.6205 C   0  0  0  0  0
   13.8463   10.8610   -3.3885 O   0  0  0  0  0
   15.9888   11.3945   -3.0434 O   0  0  0  0  0
   14.5397    9.6025    2.8566 O   0  0  0  0  0
   15.2146   10.4125    3.8115 C   0  0  0  0  0
    5.2332    6.9144   -1.8370 C   0  0  0  0  0
    3.8668    4.5932   -2.6163 O   0  0  0  0  0
    3.0870   -2.5401   -1.0740 H   0  0  0  0  0
    3.4513   -1.6959    0.4406 H   0  0  0  0  0
    4.7607   -2.1070   -0.6856 H   0  0  0  0  0
    2.4712   -0.1538   -1.2686 H   0  0  0  0  0
    3.7640   -0.5645   -2.3910 H   0  0  0  0  0
    5.4560    0.3678   -0.8124 H   0  0  0  0  0
    4.1475    0.7772    0.3369 H   0  0  0  0  0
    7.2617    4.1455    1.3574 H   0  0  0  0  0
    6.0636    2.1727    0.6191 H   0  0  0  0  0
    8.8919    5.6630    0.3046 H   0  0  0  0  0
    8.2652    6.2613    1.8748 H   0  0  0  0  0
    8.5327    8.6111    1.0480 H   0  0  0  0  0
    9.0906    8.0097   -0.4987 H   0  0  0  0  0
   11.0276    6.8511    0.7087 H   0  0  0  0  0
   10.5059    7.6059    2.2002 H   0  0  0  0  0
   10.8858    9.8657    1.2327 H   0  0  0  0  0
   11.2476    9.1191   -0.3422 H   0  0  0  0  0
   16.5684   11.0090    1.6756 H   0  0  0  0  0
   16.6474   11.6126   -0.6900 H   0  0  0  0  0
   12.9248    9.5890   -1.3790 H   0  0  0  0  0
   15.8690   11.5201   -4.0088 H   0  0  0  0  0
   14.8492   10.1328    4.8043 H   0  0  0  0  0
   14.9955   11.4758    3.6635 H   0  0  0  0  0
   16.2927   10.2263    3.7899 H   0  0  0  0  0
    4.8129    6.8131   -2.8423 H   0  0  0  0  0
    6.1685    7.4721   -1.9541 H   0  0  0  0  0
    4.5400    7.5021   -1.2271 H   0  0  0  0  0
    3.4593    3.7187   -2.8090 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  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 30  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  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 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 50  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 51  1  0  0  0
 27 28  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
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287719

>  <PubChem CID>
90643884

>  <Formula>
C23H28O7

>  <Molecular Weight>
416.470000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H28O7/c1-4-7-18(24)17-9-11-19(15(2)22(17)25)29-12-5-6-13-30-21-14-16(23(26)27)8-10-20(21)28-3/h8-11,14,25H,4-7,12-13H2,1-3H3,(H,26,27)

>  <InChI Key>
CYOPXIQIQFTMBB-UHFFFAOYSA-N

