Substance input

You can choose between two input modes:

• Draw molecule: draw the structure in a Marvin JS window, click OK when done.

• Text: type or paste the IUPAC or common name of the molecule in the text box and the molecular structure appears in the panel above. As text recognition is instantaneous, the structure appears and changes dynamically as typing continues. You can also use any molecule file types that are understood by Marvin , e.g., CAS # , SMILES, MOL, Mrv (except binary formats like skc and cdx) .

Regulation categories

Regulation categories are the unique regulations, legislations issued by countries and by organizations, associations like European Union, United Nations.

Category examples:

AT Suchtgiftverordnung Anhang I

CH Swiss Controlled Substances Act (BetmVV-EDI) Narcotics List A

EU REGULATION (EC) No 273/2004 OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL of 11 February 2004 on drug precursors ANNEX I

United Nations Single Convention on Narcotic Drugs 1961 Schedule I

Grouping of these categories serves to make easier to select regulations against which the actual compliance checking searches will be run.

We provide a built-in grouping of the categories from the point of view of the countries, beside this grouping, the possibility to create user defined category groups is also supported. User defined category groups are called check levels.

Categories by countries are built-in the Compliance Checker and cannot be modified by the user or by the administrator.

Each country as category group consists of the followings:

• the own legislations, regulations of the given country;

• the legislations, regulations of organizations valid in the given country.

Categories by check levels are not present in a freshly installed Compliance Checker. Its local administrator has to create check levels according to the local needs. Logging in as administrator, new check levels can be created by selecting the required categories one-by-one and / or by selecting the already present countries or user defined check levels. Modifying or deleting the already existing user defined check levels is also possible as administrator.

Two modes are offered for the user to select the regulation categories which are needed for the actual compliance checking: categories can be chosen by countries or by check levels.

Output field options

You may choose from a set of various fields to show in your result table. You can tick these options, the changes take effect immediately.

The following field options are provided (see their explanation here):

• What is controlled?

• Match Details

• Example (selected by default)

• CAS # (selected by default)

• DEA # (selected by default)

Date of regulations

Here you can set a date in the past in order to execute the compliance checking according to the regulations valid at the selected date.

The default date is the current date.

Executing check

Click on Check to execute the check of the given substance in the selected categories.

Results are displayed in Single check summary table if the checked substance is under regulation.

When the checked substance is not under regulation, a Certificate will be displayed.

Single check summary

The results of the simple search are shown on the right panel of the window. On the top of the table, the image of the checked substance, its name, the categories against which the checking was run, and the date and time of the checking are shown. The report can be generated by using the Generate button and when it is ready, it is automatically downloaded or prompted to download depending on the browser type and version. The format of the certificate can be PDF, SDF, MRV, XLSX or HTML.

The displayed fields can be selected/deselected using the Output field options check boxes even after the check has already run.

Each relevant legislation adds a new row to the table, so there can several rows correspond to a single compound, depending on the number of categories behind the selected country or level.

Clicking on More.. in the Match Details column, the following can be seen (example):

Certificate

When the checked substance is not under regulation, a certificate appears displaying The given molecule is not under regulation.

Beside the image of the checked substance, its name and the categories against which the checking was run, and the date and time of the checking is displayed.

The certificate can be generated by using the Generate button and when it is ready, it is automatically downloaded or prompted to download depending on the browser type and version. The format of the certificate can be PDF, SDF, MRV, XLSX or HTML.

Choose file

In order to upload the file to be checked, click on the Choose file button. A regular file open window is displayed.

All molecule file types that are understood by Marvin are supported, e.g., SDF, Mrv, SMILES or names, and gzip compressed formats of these files are automatically extracted during the check.

Regulation categories

See the description here.

Report format

The file format(s) of the report can be selected here. The default selection is HTML.
Currently PDF, SDF, MRV, XLSX, and HTML file formats are supported.

Report content

Here you can define the content scope of the report(s). You can choose from the following possibilities:

• All (includes all substances of the uploaded file) or

select from:

• Controlled substances

• Non-controlled substances

• Errors

The default setting is 'Controlled structures' and 'Errors'.

Description

Entering data in this field is optional. You can put here some details about the above uploaded file. This information will be displayed in the Summary table.

Date of regulations

See the description here.

Executing batch check

Click on Check to execute the check of the uploaded file in the selected categories. The history of executed batch checks will be shown in the right side panel, in the Uploaded files table.

Viewing results