
 CHEMBL3927863

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.8983   -1.3821   -3.8954 C   0  0  0  0  0
    5.0402   -0.8827   -2.5281 C   0  0  0  0  0
    5.1560   -0.4700   -1.4041 C   0  0  0  0  0
    5.2862    0.0248   -0.0164 C   0  0  0  0  0
    6.1122   -0.9685    0.8082 C   0  0  0  0  0
    6.1781   -0.5374    2.2427 C   0  0  0  0  0
    5.2285   -0.3234    2.9774 O   0  0  0  0  0
    7.4406   -0.4035    2.6919 O   0  0  0  0  0
    5.8173    1.4532   -0.0072 C   0  0  0  0  0
    4.9081    2.5223    0.0336 C   0  0  0  0  0
    5.3524    3.8487    0.0758 C   0  0  0  0  0
    6.7165    4.1314    0.0711 C   0  0  0  0  0
    7.6272    3.0783   -0.0105 C   0  0  0  0  0
    7.1862    1.7522   -0.0530 C   0  0  0  0  0
    7.2789    5.3771    0.1110 O   0  0  0  0  0
    6.4357    6.4453    0.5520 C   0  0  0  0  0
    7.2196    7.7566    0.4913 C   0  0  0  0  0
    7.3609    8.1146   -0.8889 O   0  0  0  0  0
    7.5195    9.4409   -1.1686 C   0  0  0  0  0
    8.0396   10.3947   -0.2958 C   0  0  0  0  0
    8.1344   11.7244   -0.7111 C   0  0  0  0  0
    7.7277   12.1055   -1.9897 C   0  0  0  0  0
    7.2319   11.1458   -2.8696 C   0  0  0  0  0
    7.1361    9.8164   -2.4591 C   0  0  0  0  0
    8.7601   12.9108    0.3689 Cl  0  0  0  0  0
    5.0924   -0.5879   -4.6229 H   0  0  0  0  0
    3.8864   -1.7610   -4.0687 H   0  0  0  0  0
    5.6028   -2.1973   -4.0864 H   0  0  0  0  0
    4.2780    0.0459    0.4226 H   0  0  0  0  0
    7.1257   -1.0891    0.4077 H   0  0  0  0  0
    5.6594   -1.9682    0.7893 H   0  0  0  0  0
    7.3363   -0.0862    3.6137 H   0  0  0  0  0
    3.8365    2.3297    0.0330 H   0  0  0  0  0
    4.6025    4.6314    0.0973 H   0  0  0  0  0
    8.6934    3.2905   -0.0352 H   0  0  0  0  0
    7.9325    0.9645   -0.1175 H   0  0  0  0  0
    6.1244    6.2540    1.5854 H   0  0  0  0  0
    5.5620    6.5369   -0.1027 H   0  0  0  0  0
    8.2161    7.6363    0.9305 H   0  0  0  0  0
    6.6508    8.5189    1.0370 H   0  0  0  0  0
    8.3838   10.1234    0.6961 H   0  0  0  0  0
    7.8003   13.1421   -2.3068 H   0  0  0  0  0
    6.9196   11.4285   -3.8714 H   0  0  0  0  0
    6.7498    9.0649   -3.1443 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 16  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 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3927863

>  <PubChem CID>
134140733

>  <Formula>
C20H19ClO4

>  <Molecular Weight>
358.818000

>  <IUPAC Name>
(3S)-3-[4-[2-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC#CC(CC(=O)O)C1=CC=C(C=C1)OCCOC2=CC(=CC=C2)Cl

>  <Isomeric SMILES>
CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCCOC2=CC(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C20H19ClO4/c1-2-4-16(13-20(22)23)15-7-9-18(10-8-15)24-11-12-25-19-6-3-5-17(21)14-19/h3,5-10,14,16H,11-13H2,1H3,(H,22,23)/t16-/m0/s1

>  <InChI Key>
LBEBVHDEHJNPCA-INIZCTEOSA-N

