Using I Lab via ChemSketch 

2. From the I Lab menu, select the required property (e.g., Boiling Point).  The dialog box 

appears.  Depending on the property selected it may contain parameters that are necessary 

for the property to be calculated (e.g., Pressure, Pressure and Temperature Units for Boiling 

Point).  You can also find information on the price of the calculation displayed at the top of this 

dialog box. 

3.  As soon as the parameters are specified (if any), click OK. 

4.  When the properties are calculated and the results are received, you can go to the Task 

Manager dialog box (from the I Lab menu, choose Requests Manager) to view the results. 

Note 

If the Show results on receiving check box in the ACD/I Lab Options dialog box 

is selected, the Result dialog box will be displayed as soon as the results are 

received. 

5.  In the Task Manager, if you have several tasks in the list, click the required one.  Then click 

Result to open the dialog box containing the query structure and the calculations.  (If the 

property could not be calculated for any reason, the Result button is replaced with the Error 

button by clicking on which you can view the reason of error). 

6.  To insert the results into the ChemSketch window, click Insert. 

3.7  Searching a Database 

3.7.1  Similar Structure Search 

One of the services provided by ACD/I Lab is the capability to search chemical databases for 

various structures and parameters.  Version 7.0 and later allows you to perform a so called 

similar structure search.  The output from the search is a ranked list in which the structures that 

are assumed to be the most similar to the target structure are located at the top of the list.  These 

most similar structures will be those that have the greatest probability of being of interest to the 

user, given an appropriate measure of intermolecular structural similarity.  The question is how to 

assess the degree of similarity for that purpose, so called similarity coefficients are used.  For 

more information on the similarity coefficients, see Section 3.7.1.1 below. 

1.  In the ChemSketch window, click Table of Radicals on the rightmost toolbar, and then select 

benzene. 

2.  Click in the workspace to draw the corresponding structure: 

3.  If there is more than one structure on the current page, select the required one using the 

Select/Move tool 

 on the Structure toolbar. 

4. On the I Lab menu, point to NMR, and then choose Search NNMR DB.  The ACD/NNMR DB 

dialog box appears. 

ACD/I Lab via ChemSketch  

User's Guide 

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