
 CHEMBL3400984

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.7001    0.2689    0.7750 C   0  0  0  0  0
    1.7934    0.2631   -0.2634 C   0  0  0  0  0
    1.7089   -0.4358   -1.2739 O   0  0  0  0  0
    3.0526    1.0209   -0.0162 C   0  0  0  0  0
    3.0983    2.2928    0.5710 C   0  0  0  0  0
    4.3471    2.8901    0.7958 C   0  0  0  0  0
    5.5285    2.2972    0.3365 C   0  0  0  0  0
    5.4766    1.0509   -0.2770 C   0  0  0  0  0
    4.2441    0.4145   -0.4476 C   0  0  0  0  0
    6.6684    3.0108    0.5830 O   0  0  0  0  0
    7.7081    2.9520   -0.3991 C   0  0  0  0  0
    7.4641    3.9065   -1.5457 C   0  0  0  0  0
    7.2745    3.4287   -2.8499 C   0  0  0  0  0
    7.0913    4.3189   -3.9109 C   0  0  0  0  0
    7.0931    5.6932   -3.6800 C   0  0  0  0  0
    7.2671    6.1800   -2.3860 C   0  0  0  0  0
    7.4490    5.2921   -1.3236 C   0  0  0  0  0
    1.9111    2.9102    0.8567 O   0  0  0  0  0
    1.8407    4.3474    0.7956 C   0  0  0  0  0
    2.1834    4.8748   -0.6153 C   0  0  0  0  0
    2.2037    6.4014   -0.6956 C   0  0  0  0  0
    2.5832    6.9030   -2.0583 C   0  0  0  0  0
    2.2134    7.9522   -2.5578 O   0  0  0  0  0
    3.4798    6.1287   -2.7022 O   0  0  0  0  0
    0.4355    4.7120    1.2641 C   0  0  0  0  0
    0.2146    5.0010    2.6217 C   0  0  0  0  0
   -1.0544    5.3642    3.0804 C   0  0  0  0  0
   -2.1240    5.4385    2.1918 C   0  0  0  0  0
   -1.9311    5.1258    0.8499 C   0  0  0  0  0
   -0.6656    4.7496    0.3924 C   0  0  0  0  0
    0.2657    1.2578    0.9133 H   0  0  0  0  0
    1.0815   -0.1269    1.7192 H   0  0  0  0  0
   -0.1089   -0.3871    0.4345 H   0  0  0  0  0
    4.4332    3.8510    1.2931 H   0  0  0  0  0
    6.3693    0.5341   -0.6102 H   0  0  0  0  0
    4.2130   -0.5642   -0.9250 H   0  0  0  0  0
    7.9118    1.9346   -0.7469 H   0  0  0  0  0
    8.6313    3.2665    0.1036 H   0  0  0  0  0
    7.2736    2.3603   -3.0520 H   0  0  0  0  0
    6.9525    3.9381   -4.9195 H   0  0  0  0  0
    6.9612    6.3842   -4.5084 H   0  0  0  0  0
    7.2671    7.2512   -2.2035 H   0  0  0  0  0
    7.5887    5.6842   -0.3186 H   0  0  0  0  0
    2.5418    4.7801    1.5207 H   0  0  0  0  0
    1.5086    4.4550   -1.3708 H   0  0  0  0  0
    3.1701    4.5036   -0.9105 H   0  0  0  0  0
    2.9190    6.8135    0.0227 H   0  0  0  0  0
    1.2135    6.8059   -0.4699 H   0  0  0  0  0
    3.6753    6.6037   -3.5353 H   0  0  0  0  0
    1.0331    4.9448    3.3360 H   0  0  0  0  0
   -1.2080    5.5902    4.1326 H   0  0  0  0  0
   -3.1088    5.7309    2.5461 H   0  0  0  0  0
   -2.7660    5.1722    0.1554 H   0  0  0  0  0
   -0.5585    4.4937   -0.6586 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3400984

>  <PubChem CID>
22010352

>  <Formula>
C25H24O5

>  <Molecular Weight>
404.462000

>  <IUPAC Name>
4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=C(C=C(C=C1)OCC2=CC=CC=C2)OC(CCC(=O)O)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(=O)C1=C(C=C(C=C1)OCC2=CC=CC=C2)OC(CCC(=O)O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H24O5/c1-18(26)22-13-12-21(29-17-19-8-4-2-5-9-19)16-24(22)30-23(14-15-25(27)28)20-10-6-3-7-11-20/h2-13,16,23H,14-15,17H2,1H3,(H,27,28)

>  <InChI Key>
GWPUVRXZIAEMEQ-UHFFFAOYSA-N

