
 CHEMBL483303

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.5211   -1.2761   -1.6791 C   0  0  0  0  0
    4.9105   -0.8698   -0.2704 C   0  0  0  0  0
    5.2729    0.5182   -0.2421 O   0  0  0  0  0
    4.2546    1.3938   -0.0521 C   0  0  0  0  0
    3.0782    1.1056    0.1003 O   0  0  0  0  0
    4.7627    2.7931   -0.0666 C   0  0  0  0  0
    3.8468    3.8372    0.1138 C   0  0  0  0  0
    4.2755    5.1701    0.0925 C   0  0  0  0  0
    5.6243    5.4791   -0.1194 C   0  0  0  0  0
    6.5401    4.4300   -0.2773 C   0  0  0  0  0
    6.1151    3.0973   -0.2572 C   0  0  0  0  0
    6.1331    6.8578   -0.1428 C   0  0  0  0  0
    5.4714    7.9017   -0.6688 C   0  0  0  0  0
    6.0277    9.2617   -0.7438 C   0  0  0  0  0
    5.1689   10.3607   -0.5979 C   0  0  0  0  0
    5.6568   11.6659   -0.7104 C   0  0  0  0  0
    7.0121   11.8727   -0.9796 C   0  0  0  0  0
    7.8801   10.7929   -1.1406 C   0  0  0  0  0
    7.3829    9.4923   -1.0301 C   0  0  0  0  0
    7.6141   13.5300   -1.1378 S   0  0  0  0  0
    7.2934   14.2365    0.0820 O   0  0  0  0  0
    8.9619   13.4839   -1.6638 O   0  0  0  0  0
    6.7267   14.1600   -2.3285 O   0  0  0  0  0
    4.2998   -2.3460   -1.7275 H   0  0  0  0  0
    5.3300   -1.0505   -2.3820 H   0  0  0  0  0
    3.6409   -0.7209   -2.0184 H   0  0  0  0  0
    5.7926   -1.4368    0.0455 H   0  0  0  0  0
    4.1118   -1.0896    0.4468 H   0  0  0  0  0
    2.7914    3.6188    0.2732 H   0  0  0  0  0
    3.5426    5.9573    0.2508 H   0  0  0  0  0
    7.5967    4.6402   -0.4321 H   0  0  0  0  0
    6.8530    2.3110   -0.3957 H   0  0  0  0  0
    7.1280    6.9888    0.2762 H   0  0  0  0  0
    4.4763    7.7794   -1.0899 H   0  0  0  0  0
    4.1119   10.2096   -0.3866 H   0  0  0  0  0
    4.9826   12.5109   -0.5864 H   0  0  0  0  0
    8.9344   10.9473   -1.3588 H   0  0  0  0  0
    8.0651    8.6590   -1.1844 H   0  0  0  0  0
    7.3481   14.4762   -3.0183 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL483303

>  <PubChem CID>
5473680

>  <Formula>
C17H16O5S

>  <Molecular Weight>
332.370000

>  <IUPAC Name>
4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=CC=C(C=C1)C=CC2=CC=C(C=C2)S(=O)(=O)O

>  <Isomeric SMILES>
CCOC(=O)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C17H16O5S/c1-2-22-17(18)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(19,20)21/h3-12H,2H2,1H3,(H,19,20,21)/b4-3+

>  <InChI Key>
NRRCVYNRSGAPOK-ONEGZZNKSA-N

