
 CHEMBL394496

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.7956    1.0707    0.7155 C   0  0  0  0  0
    1.5004    1.8425    0.9280 C   0  0  0  0  0
    0.2769    1.1100    0.3588 C   0  0  0  0  0
    0.1436   -0.3696    0.8135 C   0  0  0  0  0
    1.4883   -1.0750    0.5259 C   0  0  0  0  0
    2.6767   -0.3753    1.1806 C   0  0  0  0  0
   -0.3944   -0.6086    2.2345 C   0  0  0  0  0
   -0.7039   -1.9095    2.7061 C   0  0  0  0  0
   -1.1981   -2.0816    4.0143 C   0  0  0  0  0
   -1.3959   -0.9965    4.8638 C   0  0  0  0  0
   -1.1279    0.2786    4.4029 C   0  0  0  0  0
   -0.6508    0.4723    3.1062 C   0  0  0  0  0
   -1.3928    1.6315    5.4322 Cl  0  0  0  0  0
   -0.5306   -2.9663    1.8348 O   0  0  0  0  0
   -0.7347   -4.2694    2.3924 C   0  0  0  0  0
   -0.3458   -5.3598    1.3965 C   0  0  0  0  0
   -0.6175   -6.7531    1.9651 C   0  0  0  0  0
    0.1219   -7.0111    3.2508 C   0  0  0  0  0
   -0.3769   -7.1218    4.3604 O   0  0  0  0  0
    1.4530   -7.0806    3.0782 O   0  0  0  0  0
    3.0608    1.0937   -0.3483 H   0  0  0  0  0
    3.6114    1.5652    1.2557 H   0  0  0  0  0
    1.5831    2.8296    0.4576 H   0  0  0  0  0
    1.3828    2.0302    1.9994 H   0  0  0  0  0
   -0.6361    1.6760    0.5781 H   0  0  0  0  0
    0.3705    1.1201   -0.7362 H   0  0  0  0  0
   -0.6124   -0.8147    0.1499 H   0  0  0  0  0
    1.4816   -2.1247    0.8300 H   0  0  0  0  0
    1.6488   -1.0807   -0.5616 H   0  0  0  0  0
    2.5765   -0.4110    2.2715 H   0  0  0  0  0
    3.5988   -0.9111    0.9275 H   0  0  0  0  0
   -1.4531   -3.0582    4.4135 H   0  0  0  0  0
   -1.7718   -1.1587    5.8696 H   0  0  0  0  0
   -0.4956    1.4983    2.7932 H   0  0  0  0  0
   -1.7941   -4.3913    2.6493 H   0  0  0  0  0
   -0.1094   -4.3823    3.2857 H   0  0  0  0  0
    0.7119   -5.2504    1.1285 H   0  0  0  0  0
   -0.9100   -5.2261    0.4655 H   0  0  0  0  0
   -0.3428   -7.5310    1.2436 H   0  0  0  0  0
   -1.6890   -6.8769    2.1650 H   0  0  0  0  0
    1.8146   -7.2239    3.9781 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 34  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394496

>  <PubChem CID>
43169594

>  <Formula>
C16H21ClO3

>  <Molecular Weight>
296.791000

>  <IUPAC Name>
4-(4-chloro-2-cyclohexylphenoxy)butanoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(CC1)C2=C(C=CC(=C2)Cl)OCCCC(=O)O

>  <Isomeric SMILES>
C1CCC(CC1)C2=C(C=CC(=C2)Cl)OCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C16H21ClO3/c17-13-8-9-15(20-10-4-7-16(18)19)14(11-13)12-5-2-1-3-6-12/h8-9,11-12H,1-7,10H2,(H,18,19)

>  <InChI Key>
BDEUQTBTFVDWEA-UHFFFAOYSA-N

