SBS6The OECD (Q)SAR Application Toolbox定量构效关系(QSAR.pptVIP

Chemical Input In the second example we use the same source chemicals and a different target chemical. We can therefore simply delete the previous target chemical and enter the identity of the new target chemical. Right-click above the structure of chemical 3-ethyl-1-pentanal and select “Delete chemical” (see next slide). Entering the New Target Chemical Add the new target chemical as in the previous exercise. Enter the SMILES for 2,5-diene-4-methyl-hexan-1-al : O=CC=CC(C)C=C and click “OK”. Note that 2,5-diene-4-methyl-hexan-1-al is not in the chemical ID database of the Toolbox and that no C