
 CHEMBL3924759

 42 43  0  0  0  0  0  0  0  0999 V2000
    9.1269   -2.4318    0.2643 C   0  0  0  0  0
    8.7072   -0.9935    0.5069 C   0  0  0  0  0
    8.1114   -0.9095    1.8030 O   0  0  0  0  0
    7.4446    0.2493    2.0927 C   0  0  0  0  0
    7.5521    1.4476    1.3822 C   0  0  0  0  0
    6.7706    2.5870    1.6969 C   0  0  0  0  0
    5.8969    2.4793    2.7982 C   0  0  0  0  0
    5.8299    1.2969    3.5489 C   0  0  0  0  0
    6.5981    0.1887    3.1945 C   0  0  0  0  0
    4.8094    3.7431    3.2669 Cl  0  0  0  0  0
    6.8985    3.7847    0.8292 C   0  0  0  0  0
    7.0734    5.0807    1.3371 C   0  0  0  0  0
    7.2147    6.1833    0.4821 C   0  0  0  0  0
    7.2223    6.0179   -0.9028 C   0  0  0  0  0
    7.0609    4.7390   -1.4263 C   0  0  0  0  0
    6.8904    3.6444   -0.5715 C   0  0  0  0  0
    7.3901    7.1653   -1.6320 O   0  0  0  0  0
    7.5663    7.0015   -3.0399 C   0  0  0  0  0
    7.8150    8.3603   -3.6847 C   0  0  0  0  0
    6.6105    9.2916   -3.5469 C   0  0  0  0  0
    6.7505   10.5935   -4.2884 C   0  0  0  0  0
    5.8949   11.4641   -4.3377 O   0  0  0  0  0
    7.9156   10.7622   -4.9334 O   0  0  0  0  0
    9.6158   -2.5342   -0.7089 H   0  0  0  0  0
    8.2567   -3.0960    0.2916 H   0  0  0  0  0
    9.8148   -2.7721    1.0448 H   0  0  0  0  0
    7.9914   -0.7018   -0.2717 H   0  0  0  0  0
    9.5914   -0.3479    0.4639 H   0  0  0  0  0
    8.2538    1.5208    0.5555 H   0  0  0  0  0
    5.1586    1.2242    4.4012 H   0  0  0  0  0
    6.5192   -0.7320    3.7678 H   0  0  0  0  0
    7.1079    5.2559    2.4104 H   0  0  0  0  0
    7.3307    7.1782    0.9065 H   0  0  0  0  0
    7.0562    4.5501   -2.4943 H   0  0  0  0  0
    6.7508    2.6629   -1.0217 H   0  0  0  0  0
    6.6710    6.5496   -3.4846 H   0  0  0  0  0
    8.4369    6.3622   -3.2326 H   0  0  0  0  0
    8.0506    8.2067   -4.7444 H   0  0  0  0  0
    8.6880    8.8335   -3.2185 H   0  0  0  0  0
    6.4443    9.5310   -2.4914 H   0  0  0  0  0
    5.7177    8.7925   -3.9398 H   0  0  0  0  0
    7.8254   11.6498   -5.3490 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3924759

>  <PubChem CID>
134141270

>  <Formula>
C18H19ClO4

>  <Molecular Weight>
334.796000

>  <IUPAC Name>
4-[4-(2-chloro-5-ethoxyphenyl)phenoxy]butanoic acid

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC(=C(C=C1)Cl)C2=CC=C(C=C2)OCCCC(=O)O

>  <Isomeric SMILES>
CCOC1=CC(=C(C=C1)Cl)C2=CC=C(C=C2)OCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H19ClO4/c1-2-22-15-9-10-17(19)16(12-15)13-5-7-14(8-6-13)23-11-3-4-18(20)21/h5-10,12H,2-4,11H2,1H3,(H,20,21)

>  <InChI Key>
BTXCQOPYCPPCNL-UHFFFAOYSA-N

