Compound Card

Overview

Resolve names, formulas, SMILES, and InChI into formula, MW, exact mass, identifiers, drug-like descriptors, percent composition, and PubChem context. It is in the Draw & Identify category and is intended to turn molecular drawings, names, identifiers, or formulas into reusable chemical identity records.

When To Use It

• You need a focused workflow for compound card without leaving ChemistryAtlas.
• You want a result that can be saved, shared, or chained into another chemistry app.
• You want the calculation assumptions and limitations visible next to the output.

Inputs

• text - Compound names, formulas, SMILES, or InChI - type: textarea - required - Enter one compound per line. Names use PubChem lookup; SMILES and InChI use RDKit when available; formulas fall back to formula parsing.
• files - Formula CSV or TXT file - type: file - accepts .csv, .txt - CSV/TXT uploads use the first column or line-delimited formulas.

Recommended Workflow

• Start by pasting a name, SMILES, InChI, formula, or exported Ketcher structure; normalize the identity; then send the result into property, safety, spectra, or reaction tools.
• Start with the smallest representative input, confirm the parser understood it, then scale to a larger list or workflow.
• Save the generated report when the result will feed a notebook entry, route review, model comparison, or team discussion.

Outputs

• A Markdown-style chemistry report with parsed inputs, assumptions, and calculated or predicted results.
• Structured tables when the app returns multiple compounds, reagents, routes, peaks, candidates, or model rows.
• Warnings, fallback notes, and sidecar availability messages when a specialized engine is not installed or not reachable.

Method And Backend Notes

This app has a runnable ChemistryAtlas backend path. Backend type: utility. Phase 1 chemistry identity card. Uses RDKit when available and PubChem for name lookup; Ketcher-drawn structures can be exported as SMILES. This tool is part of the draw-once ChemistryAtlas identity layer. When Ketcher is available in the UI, exported SMILES or molfile data can be reused by downstream apps.

How To Interpret Results

• Treat identifiers and descriptors as the canonical handoff record for later ChemistryAtlas work; verify ambiguous names and salts before committing them to an ELN or purchasing workflow.
• Compare results across related molecules, controls, blanks, literature examples, or known reactions whenever possible.
• For decisions that affect safety, synthesis scale-up, biological testing, purchasing, or publication, verify with primary data and expert review.

Example Input

caffeine
aspirin
CCO
InChI=1S/H2O/h1H2

Common Checks Before Acting

• Confirm names, salts, stereochemistry, tautomers, protonation state, and hydration state.
• Check units, concentrations, equivalent definitions, and significant figures.
• Record external database versions, model versions, sidecar availability, and any manual edits made after the app output.

Related Apps

• Structure Editor (structure-editor)
• Name / Structure / SMILES / InChI Converter (name-structure-converter)
• Structure Standardizer (structure-standardizer)

Acknowledgements And Validation

• ChemistryAtlas documentation and UI were prepared for chemistry discovery workflows.
• Where available, calculations may use open-source cheminformatics, reaction-informatics, spectra, docking, or machine-learning engines such as RDKit-family tooling, ASKCOS-style sidecars, ChemProp, ms-pred/ICEBERG, PyScreener, and MolPAL.
• Always verify important results against primary literature, official SDS records, instrument software, validated models, and local laboratory procedures.