
 CHEMBL206940

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.0492   -1.6856    0.1623 C   0  0  0  0  0
    1.4270   -1.4221    0.3168 C   0  0  0  0  0
    2.0060   -0.1318    0.2263 C   0  0  0  0  0
    3.3977   -0.0144    0.4023 C   0  0  0  0  0
    4.2020   -1.1287    0.6627 C   0  0  0  0  0
    3.6353   -2.4003    0.7528 C   0  0  0  0  0
    2.2546   -2.5357    0.5746 C   0  0  0  0  0
    4.4932   -3.6092    1.0334 C   0  0  0  0  0
    5.2925   -4.0420   -0.1902 C   0  0  0  0  0
    6.1031   -5.2620    0.1381 C   0  0  0  0  0
    6.8540   -5.3974    1.0902 O   0  0  0  0  0
    5.9390   -6.2556   -0.7536 O   0  0  0  0  0
    1.2378    1.0957   -0.0364 C   0  0  0  0  0
   -0.0854    1.1344   -0.2428 N   0  0  0  0  0
   -0.3658    2.4750   -0.4350 O   0  0  0  0  0
    0.8165    3.1462   -0.3301 C   0  0  0  0  0
    1.8344    2.3484   -0.0913 N   0  0  0  0  0
    0.7489    4.5951   -0.4860 C   0  0  0  0  0
    1.9078    5.3752   -0.4181 C   0  0  0  0  0
    1.8371    6.7690   -0.5559 C   0  0  0  0  0
    0.6068    7.4180   -0.7604 C   0  0  0  0  0
   -0.5476    6.6383   -0.8311 C   0  0  0  0  0
   -0.4756    5.2467   -0.6973 C   0  0  0  0  0
    0.6350    8.7819   -0.8775 O   0  0  0  0  0
   -0.5868    9.5180   -1.0049 C   0  0  0  0  0
   -1.1961    9.7683    0.3723 C   0  0  0  0  0
   -0.2380   10.8482   -1.6697 C   0  0  0  0  0
    3.3154    7.6631   -0.4557 Cl  0  0  0  0  0
   -0.6156   -1.1663    0.9422 H   0  0  0  0  0
   -0.2808   -2.7516    0.2630 H   0  0  0  0  0
   -0.3942   -1.3831   -0.8305 H   0  0  0  0  0
    3.8769    0.9625    0.3416 H   0  0  0  0  0
    5.2718   -0.9906    0.7989 H   0  0  0  0  0
    1.8075   -3.5267    0.6435 H   0  0  0  0  0
    3.8643   -4.4408    1.3762 H   0  0  0  0  0
    5.1611   -3.3834    1.8734 H   0  0  0  0  0
    5.9808   -3.2590   -0.5286 H   0  0  0  0  0
    4.6164   -4.2640   -1.0251 H   0  0  0  0  0
    6.5201   -6.9730   -0.4234 H   0  0  0  0  0
    2.8739    4.8985   -0.2549 H   0  0  0  0  0
   -1.5300    7.0703   -0.9833 H   0  0  0  0  0
   -1.4039    4.6792   -0.7575 H   0  0  0  0  0
   -1.2978    9.0129   -1.6673 H   0  0  0  0  0
   -1.4599    8.8285    0.8670 H   0  0  0  0  0
   -2.1001   10.3806    0.2996 H   0  0  0  0  0
   -0.4809   10.2760    1.0291 H   0  0  0  0  0
    0.5020   11.4022   -1.0816 H   0  0  0  0  0
   -1.1272   11.4733   -1.7958 H   0  0  0  0  0
    0.2067   10.6743   -2.6547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 39  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL206940

>  <PubChem CID>
11603726

>  <Formula>
C21H21ClN2O4

>  <Molecular Weight>
400.859000

>  <IUPAC Name>
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=NOC(=N2)C3=CC(=C(C=C3)OC(C)C)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=NOC(=N2)C3=CC(=C(C=C3)OC(C)C)Cl

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O4/c1-12(2)27-18-8-6-15(11-17(18)22)21-23-20(24-28-21)16-7-4-14(10-13(16)3)5-9-19(25)26/h4,6-8,10-12H,5,9H2,1-3H3,(H,25,26)

>  <InChI Key>
AOXVYFLXNZEUPI-UHFFFAOYSA-N

