
 CHEMBL174229

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.5475    0.5298    4.8051 C   0  0  0  0  0
    3.7482   -0.1556    4.6399 C   0  0  0  0  0
    3.9877   -0.8718    3.4663 C   0  0  0  0  0
    3.0249   -0.9163    2.4433 C   0  0  0  0  0
    1.8305   -0.1991    2.6141 C   0  0  0  0  0
    1.5907    0.5102    3.7928 C   0  0  0  0  0
    3.3297   -1.6764    1.1629 C   0  0  0  0  0
    2.1288   -2.4833    0.6519 C   0  0  0  0  0
    1.7445   -3.5568    1.0958 O   0  0  0  0  0
    1.4618   -1.9139   -0.3757 O   0  0  0  0  0
    3.8040   -0.7213    0.2062 O   0  0  0  0  0
    5.0198   -0.9985   -0.3627 C   0  0  0  0  0
    5.9351    0.0564   -0.4943 C   0  0  0  0  0
    7.1906   -0.1843   -1.0702 C   0  0  0  0  0
    7.5173   -1.4589   -1.5344 C   0  0  0  0  0
    6.5827   -2.4890   -1.4563 C   0  0  0  0  0
    5.3399   -2.2677   -0.8614 C   0  0  0  0  0
    6.9811   -3.7187   -1.9025 O   0  0  0  0  0
    6.1202   -4.3010   -2.8938 C   0  0  0  0  0
    6.4281   -3.8092   -4.2783 C   0  0  0  0  0
    7.3502   -4.3862   -5.1328 C   0  0  0  0  0
    7.4519   -3.5850   -6.6399 S   0  0  0  0  0
    6.2691   -2.4444   -6.1737 C   0  0  0  0  0
    5.8054   -2.6740   -4.8976 C   0  0  0  0  0
    5.6259    1.3774   -0.0291 C   0  0  0  0  0
    5.4194    2.4616    0.3332 N   0  0  0  0  0
    2.3627    1.0908    5.7174 H   0  0  0  0  0
    4.5026   -0.1253    5.4218 H   0  0  0  0  0
    4.9388   -1.3880    3.3533 H   0  0  0  0  0
    1.0783   -0.1731    1.8284 H   0  0  0  0  0
    0.6603    1.0589    3.9161 H   0  0  0  0  0
    4.1010   -2.4242    1.3955 H   0  0  0  0  0
    0.7136   -2.5215   -0.5519 H   0  0  0  0  0
    7.9212    0.6184   -1.1575 H   0  0  0  0  0
    8.4946   -1.6455   -1.9740 H   0  0  0  0  0
    4.6318   -3.0852   -0.7823 H   0  0  0  0  0
    5.0571   -4.1650   -2.6632 H   0  0  0  0  0
    6.2942   -5.3834   -2.8533 H   0  0  0  0  0
    7.9760   -5.2485   -4.9443 H   0  0  0  0  0
    5.9713   -1.6598   -6.8557 H   0  0  0  0  0
    5.0551   -2.0515   -4.4240 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 26  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL174229

>  <PubChem CID>
9863916

>  <Formula>
C20H15NO4S

>  <Molecular Weight>
365.403000

>  <IUPAC Name>
2-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-2-phenylacetic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C#N

>  <InChI Std. ID>
InChI=1S/C20H15NO4S/c21-11-16-6-7-17(24-12-14-8-9-26-13-14)10-18(16)25-19(20(22)23)15-4-2-1-3-5-15/h1-10,13,19H,12H2,(H,22,23)

>  <InChI Key>
AXRWHVQKSIEFTF-UHFFFAOYSA-N

