
 CHEMBL165010

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.5572    4.3909    6.9135 C   0  0  0  0  0
    3.1091    5.8325    5.9135 S   0  0  0  0  0
    3.8580    5.3305    4.3776 C   0  0  0  0  0
    3.1125    4.6193    3.4368 C   0  0  0  0  0
    3.6944    4.2266    2.2289 C   0  0  0  0  0
    5.0323    4.5362    1.9430 C   0  0  0  0  0
    5.7711    5.2588    2.8904 C   0  0  0  0  0
    5.1868    5.6549    4.0978 C   0  0  0  0  0
    5.6564    4.1366    0.6228 C   0  0  0  0  0
    5.7242    2.6397    0.3867 C   0  0  0  0  0
    4.6946    2.0238   -0.3502 C   0  0  0  0  0
    4.6942    0.6471   -0.5748 C   0  0  0  0  0
    5.7255   -0.1380   -0.0714 C   0  0  0  0  0
    6.7582    0.4542    0.6557 C   0  0  0  0  0
    6.7665    1.8379    0.8924 C   0  0  0  0  0
    7.8872    2.4029    1.6480 C   0  0  0  0  0
    9.0611    2.6636    1.0554 C   0  0  0  0  0
   10.1568    3.2457    1.8361 C   0  0  0  0  0
   10.1484    3.5477    3.0137 O   0  0  0  0  0
   11.2344    3.4276    1.0570 O   0  0  0  0  0
    3.1278    4.4994    7.9130 H   0  0  0  0  0
    4.6438    4.3136    7.0075 H   0  0  0  0  0
    3.1659    3.4733    6.4653 H   0  0  0  0  0
    2.0734    4.3667    3.6329 H   0  0  0  0  0
    3.0896    3.6768    1.5122 H   0  0  0  0  0
    6.8085    5.5242    2.6967 H   0  0  0  0  0
    5.7776    6.2208    4.8140 H   0  0  0  0  0
    6.6610    4.5676    0.5264 H   0  0  0  0  0
    5.0820    4.6126   -0.1837 H   0  0  0  0  0
    3.8772    2.6200   -0.7513 H   0  0  0  0  0
    3.8867    0.1890   -1.1401 H   0  0  0  0  0
    5.7270   -1.2112   -0.2429 H   0  0  0  0  0
    7.5578   -0.1742    1.0425 H   0  0  0  0  0
    7.7100    2.6050    2.7016 H   0  0  0  0  0
    9.2417    2.4706    0.0048 H   0  0  0  0  0
   11.8986    3.8162    1.6637 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL165010

>  <PubChem CID>
9817292

>  <Formula>
C17H16O2S

>  <Molecular Weight>
284.373000

>  <IUPAC Name>
(E)-3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]prop-2-enoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CSC1=CC=C(C=C1)CC2=CC=CC=C2C=CC(=O)O

>  <Isomeric SMILES>
CSC1=CC=C(C=C1)CC2=CC=CC=C2/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H16O2S/c1-20-16-9-6-13(7-10-16)12-15-5-3-2-4-14(15)8-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)/b11-8+

>  <InChI Key>
GTCWHZLORAMXKL-DHZHZOJOSA-N

