Loading Compounds

Individual Compound Loading

Access the Compound Input Screen

1. Click on the "+ Compounds" option from the home screen.

2. Go to the "Single Compound" tab, which is active by default.

Enter Compound Information

• Input SMILES or InChI: Enter the SMILES notation or InChI string for the compound (e.g., CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C).

• Add Name: Enter a name for the compound (e.g., doxylamine).

• Add Registry Number: Provide the registry number (e.g., 469-21-6).

Utilize the Autofill Feature

• Autofill Feature: Enter a SMILES, name, or registry number if you lack complete information about a compound, and we'll MultiCASE magic the missing details for you.

• Manual Override: Edit any autofilled fields if needed.

View the Structure

• Click the "Visualize" button to see the compound structure before adding to the library.

Batch Compound Loading

Accessing the Batch Input Screen

1. Click on "+ Compounds" in the main menu.

2. Select "Batch" to open the batch compound input dialog.

Uploading a File

• Select File: Drag and drop a file into the designated area or click to choose a file from your device.

  • Supported Formats: .smi, .sdf, .mol

  • Note: Only one file can be uploaded at a time, and all compounds within it will be processed.

Resetting if Needed

• In both cases, click "Reset" to clear the current input and start over if necessary.

Add to Library

• In both cases, click the "+ Add to Library" button to add the compound(s) to your library.

• Verify the compound(s) appears in your library list.

Next Steps

• After adding compounds, click "Evaluate" to analyze your compounds.

• Or, do you want to Load reactions into your Library?