CERF 6 — Now Available

The ELN Built for
Chemistry Labs

One compliant system for your reaction records, structure files, stoichiometric calculations, characterization data, and SOP-controlled chemistry workflows — replacing the ChemDraw folders, Excel spreadsheets, and shared drives your lab depends on today.

21 CFR Part 11Fully Compliant
PKIDigital Signatures
24+Chemistry File Formats
Available Perpetual Licensing

What Keeps Chemistry Labs Up at Night?

Most chemistry labs manage critical data in a patchwork of tools never designed for compliant scientific data management. These gaps create regulatory risk, IP exposure, lost reaction history, and analytical chaos.

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Structure Files Not Searchable by Structure

.mol, .cdx, .cdxml, .sdf, and .cml files sit on shared drives with no way to search by substructure, similarity, or chemical metadata. Finding a specific intermediate from 18 months ago means opening folder after folder in ChemDraw.

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Stoichiometry Spreadsheets Disconnected from Structures

Reaction calculations live in Excel files separated from the structure files they reference. There is no audit trail on which version of a stoichiometry was used for a given experiment — and no way to recover the link if the file moves.

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IP and Patent Defense Records Are Fragile

Defensibly proving "we made this compound on this date" requires timestamped, signed, tamper-evident records of the structure and the experimental procedure. Files in shared drives and Word documents do not meet this bar in a contested filing.

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Multiple Chemistry Apps, Fragmented Data

ChemDraw, MarvinSketch, JMol, JChem, vendor-specific NMR software — each tool stores files differently. Your team's data is fragmented across applications with no unifying notebook layer to tie it together.

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Reagent and Compound Libraries Out of Control

Internal compound libraries — proprietary intermediates, screening sets, calibration standards — are managed in standalone files or paper notebooks. There is no organization-wide registry, version history, or controlled access.

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Compliance Gaps in Pharma Chemistry

Chemistry data supporting an IND, NDA, or CMC submission must meet 21 CFR Part 11. Every reaction record, structure edit, and supervisory sign-off must be attributable, time-stamped, and tamper-evident. Most chemistry workflows fail this test.

Pain Point to Feature Mapping

Every major challenge a chemistry lab faces has a specific answer in CERF. This table maps the most common pain points directly to the CERF features that address them.

Chemist's Pain Point How CERF Addresses It
Structure files scattered across drives with no searchable chemistry Centralized file management with substructure, similarity, and full-structure search powered by ChemAxon's JChemBase. Find every reaction that uses a specific scaffold across years of experimental records in seconds.
No audit trail on structure or reaction edits Every checkout, edit, version, and check-in is captured in CERF's immutable, computer-generated audit trail — who, what, when, on which device, and which version. Version history with the built-in DIFF tool makes side-by-side structure comparison straightforward.
Stoichiometry disconnected from reactant and product structures The CERF Table supports embedded structure thumbnails — drag reactants, catalysts, and products directly into rows or columns. Stoichiometric calculations and structure images live together in one auditable notebook entry.
Chemical metadata trapped inside files CERF 6 CERF automatically extracts molecular weight, monoisotopic weight, chemical formula, melting point, chemical name, and other embedded properties from CML files into searchable database fields the moment a file is added.
Need to use ChemDraw, MarvinSketch, and other tools Round-trip integration with any chemistry editor or viewer your team prefers. Check structures out to ChemDraw or MarvinSketch, edit, and check back in — CERF preserves the complete version history with cryptographic signatures and a full audit trail.
Defensible IP records for patents and publications PKI-based digital signatures using the U.S. government's Digital Signature Algorithm (DSA). Every reaction record, structure file, and notebook page is cryptographically bound to its signer and timestamped — the strongest evidence available for "we made this compound on this date."
No structured way to associate spectra, characterization data, and reactions Link NMR, IR, MS, HPLC traces, crystal structures, and analytical reports directly to the parent structure and reaction record. All file types — chemistry, imaging, documents, raw instrument data — coexist in one notebook with full lineage.
Synthesis SOPs and analytical methods not version-controlled Full SOP and controlled-document management with version history, approval workflows, and read-acknowledgment tracking. SOPs can be linked directly to notebook templates and enforced before sign-off.
Reagent and intermediate libraries scattered CERF 6 Use CERF's "Chemical Material" resource type to build a searchable internal compound registry. Lab-Ally provides an optional library of 500+ open-source CML structures pre-loaded with chemical name, formula, melting point, molecular weight, and monoisotopic weight metadata.
File format incompatibility across teams Native viewing and indexing for 24+ chemistry file formats including CDX/CDXML (ChemDraw), MOL/MOL2, SDF, RXN, RDF, CML, PDB, SMILES/SMARTS/SMIRKS, InChI, MRV, XYZ, and many others. Specialized formats can be passed to external viewers via round-trip integration.
Compliance for pharma CMC and regulatory submissions Complete 21 CFR Part 11 implementation: immutable audit trail, PKI digital signatures, controlled access, secure versioning, electronic record integrity, and IQ/OQ qualification support. Defensibly maintain CMC chemistry records for the lifetime of a drug program.

Purpose-Built Chemistry Workflows NEW

CERF 6 introduces a new generation of features designed specifically for synthetic, medicinal, and analytical chemistry workflows. These additions build on more than two decades of CERF compliance infrastructure to address the data management challenges unique to chemistry labs.

01

"Chemical Material" Resource Type NEW

Import .CML files as the dedicated "Chemical Material" resource type and CERF automatically extracts and indexes embedded properties — chemical name, IUPAC name, formula, molecular weight, monoisotopic weight, melting and boiling points, CAS number, PubChem CID, SMILES, and more. Add your own structured fields like batch ID, drug target, concentration, and form.

"When your team needs every compound with a molecular weight between 250 and 400 and a specific scaffold, CERF returns them in seconds — with the full reaction lineage, characterization data, and contributor history attached."
CERF Search panel filtered by Chemical Material resource type returning 333 chemistry compound results with a Resource Info window showing extracted CAS Number and PubChem CID for caffeine
A "Chemical Material" search returns hundreds of compounds with their extracted metadata immediately visible.
02

CERF Tables with Structure Thumbnails NEW

Build stoichiometry tables that show reactant, catalyst, and product structures as thumbnails alongside MW, empirical formula, mass, moles, and yield columns. Drag multiple structure files directly into a table as a row or column. Click any thumbnail to open the full structure in a floating, resizable window.

"Stoichiometry and structures used to live in different files. Now they live in one auditable notebook entry — and an FDA inspector can trace every reactant back to its source compound."
CERF stoichiometry table with a floating Resource window showing the 6-Bromoindigo synthesis reaction equation
A stoichiometry table with embedded structure thumbnails — click any thumbnail to open the reaction in a floating window.
03

Drag-to-Table Workflow for Bulk Structure Loading NEW

Select multiple structure files in the Navigator and drag them straight into a CERF Table. Choose whether to paste them as a row or a column. CERF generates thumbnails on ingest, so a 50-compound screening set becomes a visual, browsable, searchable table in seconds.

"This single workflow transforms how chemists onboard reagent and screening libraries — visual, immediate, and fully indexed for search the moment you drop the files."
Dragging multiple .mol structure files from the CERF Navigator into a CERF Table cell, with the 'Paste resources as Row or Column' dialog visible
Drag a selection of structures from the Navigator to a table cell, then choose Row or Column.
04

Open-Source CML Compound Library NEW

On request, Lab-Ally can pre-load your CERF server with a library of over 500 open-source .CML chemistry structures — each one already tagged with chemical name, formula, melting point, molecular weight, and monoisotopic weight. A starting reference library for medicinal chemistry, teaching labs, and screening projects.

"A ready-to-go reference library on day one — no manual data entry, no scraping, no normalization work for your chemists."
CERF File Viewer displaying 1R-camphor.cml as a 3D ball-and-stick structure with the Info panel on the right showing automatically extracted Chemical Material metadata — Chemical Name, Chemical Formula, Melting Point, Molecular Weight, and Monoisotopic Weight
A single .CML entry from the pre-loaded library — 3D structure plus auto-extracted chemistry metadata.
05

Tile and Stack Multiple Structure Windows NEW

Open as many structures as you need in separate floating windows, then use View > Tile Windows or Stack Windows to arrange them automatically. Compare conformations, scaffolds, or product distributions side-by-side without juggling overlapping windows.

"Finally, a clean way to compare four or eight related structures at once — no manual window arrangement, no missed differences."
Four molecular 3D structure windows — camphene, pyridine-2-thione, pyrazole, and indene — tiled automatically in a 2x2 grid using CERF's Tile Windows command
Four 3D structure windows tiled automatically with one menu command.
06

Configurable Structure Display in Notebook Pages NEW

Display the same structure in multiple notebook entries with different render modes — SMILES text, 3D ball-and-stick, wireframe, spacefill — to communicate exactly what each entry needs to communicate. Right-click any structure entry to switch render styles, change atom colors, toggle implicit hydrogens, or open the file in MarvinSketch for editing.

"A reaction page can show the spacefill view next to a wireframe view next to the SMILES string — same compound, three different stories about it, all on one page."
CERF Notebook Viewer showing caffeine rendered in multiple formats with the right-click Display submenu open showing Atom Symbols, Wireframe, Ball and Stick, and Spacefill options
Right-click any structure entry to switch its render style — without leaving the notebook page.
07

Custom Chemical Metadata Fields NEW

Add structured chemistry metadata fields to any resource: CAS Number, PubChem CID, Compound ID, NSC Number, Alternate Name, SMILES, Drug Target, Concentration, Form, Batch ID, and Expiration Date — and define your own custom fields for organization-specific tracking. Every field is searchable.

"Custom metadata is what turns a folder of structures into a real compound registry — and CERF lets you define those fields in minutes."
CERF Edit Metadata dialog with the Add More Metadata menu open, showing the Chemical Material submenu with CAS Number, Chemical Formula, Boiling Point, Melting Point, Molecular Weight, PubChem CID, Drug Target, Batch ID, and Expiration Date fields
The Chemical Material metadata submenu — every field is indexed for search.
08

Built-In Chemical Structure Search NEW

Draw a structure or substructure and CERF returns every matching reaction, compound, and notebook entry across your entire library — by full structure, substructure, or chemical similarity. Powered by the ChemAxon (Certara) JChemBase engine. Requires a current ChemAxon (Certara) license to activate.

"Drawing a benzothiazole and instantly getting back every notebook entry, reaction, and screening record that contains that scaffold — across years of work — is the workflow chemists actually want."
CERF Chemical Structure Search dialog with a benzothiazole 2D structure drawn in the editor on the left, the SMILES notation S1C=NC2=CC=CC=C12 in the Structure field, Search Type set to Substructure, and a Results panel on the right listing matching documents
Draw a benzothiazole as a substructure query and CERF returns every matching record across your library.
09

Round-Trip Versioned Editing with Your Favorite Chemistry Application

Check structures out from CERF to ChemDraw, MarvinSketch, or any other chemistry editor your team prefers. Edit externally, check the file back in — CERF preserves the complete version history with cryptographic signatures, an immutable audit trail, and the ability to compare any two versions side-by-side. The original is never overwritten.

"Your chemists keep their preferred drawing tools. CERF wraps those tools with version control, audit trail, and digital signatures — none of which the editors provide on their own."
CERF Navigator on the left showing a checked-out indole.mol file, MarvinSketch 18.26 editing the structure in the centre, and the CERF Info panel on the right showing Version History with indole.mol versions 1.1 and 1.2 — red arrows illustrate the round-trip check-out and check-in flow between CERF and the external editor
Check a .mol file out to MarvinSketch, edit it, check it back in — CERF captures every version automatically.

What CERF Has Always Delivered for Chemistry Labs

The CERF 6 chemistry features are built on a compliance and data management foundation that has been proven in regulated research environments for over two decades.

JMol and ChemAxon (Certara) Plugins

Bundled chemistry viewer plugins from JMol and the JChemBase suite from ChemAxon (now Certara) — including MarvinView™ and MarvinSketch™ — for inline display of 2D and 3D structures in ball-and-stick, spacefill, and wireframe styles.

Substructure and Similarity Search

Structure and reaction files are indexed for intelligent searching. Search by full structure, substructure, or similarity from a Chemical Structure Search dialog launched from the main Search menu. Requires a current Certara license to activate.

Round-Trip Integration with Your Editors

Check structures out to ChemDraw, MarvinSketch, or any other chemistry editor your team prefers. Edit and check back in — CERF preserves the complete version history, audit trail, and digital signatures. The original is never overwritten.

PKI Digital Signatures

The only commercial chemistry-friendly ELN using the U.S. government's Digital Signature Algorithm (DSA). Every record carries an MD5 hash — unauthorized alteration is immediately detectable. Cryptographically binding for patent and regulatory defense.

Full Version History with DIFF

Every structure edit produces a new version. Display any two versions side-by-side in floating windows for visual comparison, or use the built-in DIFF tool for precise content and metadata comparison.

Semantic Search Across All Data

Combine chemistry search with full-text search across notebook entries, file content, and metadata. Locate any structure by drawing it, by its molecular weight, by the experiment it appeared in, or by the analyst who created it.

SOP and Controlled Document Management

Full approval workflows for synthesis SOPs, analytical methods, and controlled documents. SOPs are versioned, approved, and linked directly to notebook templates — with enforcement mechanisms that prevent sign-off before required SOPs are in place.

Perpetual Archiving — No Record Ever Deleted

CERF's database architecture supports perpetual archiving. No record is ever deleted without administrator authorization. Built for the multi-decade retention requirements of pharma chemistry and patent defense.

CERF Notebook Viewer showing a chemistry notebook page with caffeine displayed in four different file formats — SMILES, 3D XYZ, SDF, and CML — each as a separate notebook entry with file metadata in the right panel

21 CFR Part 11 and GLP/GxP Ready

CERF was designed from the ground up for use within regulated research environments. The compliance infrastructure is not an add-on — it is the foundation every chemistry feature is built on.

21 CFR Part 11 Compliance Matrix

The most detailed compliance matrix offered by any ELN vendor — available at cerf-notebook.com. Requirement-by-requirement documentation of how CERF meets every provision of 21 CFR Part 11.

GLP (21 CFR Part 58) Support

Designed for non-clinical safety study environments. Immutable audit trail, formal peer review documentation, and chemistry data integrity controls aligned to GLP requirements.

IQ/OQ Qualification Support

Lab-Ally provides installation qualification (IQ) and operational qualification (OQ) documentation as part of the implementation process — supporting your validation requirements from day one.

Deployment Flexibility

Cloud, on-premises, or sealed LAN with no internet connection. CERF can be deployed on the infrastructure that meets your organization's security and IP-protection requirements.

Available Perpetual Licensing

Purchase CERF with the license that meets your needs and budget. Pay either a low annual SaaS fee per user, or purchase a perpetual license with a single one-time payment that allows you to use CERF forever.

Windows, Mac & Ubuntu Support

CERF 6 supports full client operation on Windows, macOS, and Ubuntu Linux. New .MSI installer for Windows and full Debian-based Linux desktop support in the 2026 release.

Intuitive Admin Interface

CERF allows authorized admins to configure data access and visibility, individual user capabilities, and collaborative workgroups instantly — as well as monitor and export user activity, selected data, and search summaries.

User ID Verification

CERF 6 allows for use of ink signature and user ID card images as a way to verify that every user is who they say they are. Use this during on-boarding to strengthen non-repudiation and data integrity.

CERF vs. the Alternatives

Most chemistry labs manage data in tools that were never designed for compliant, organization-wide chemistry workflows. Here is how CERF compares to the most common alternatives.

Capability CERF 6 ChemDraw + Shared Drives Generic ELN (Benchling, etc.) Dedicated Registry (ChemAxon, Dotmatics)
21 CFR Part 11 Compliant ✓ Full ~ Partial ~ Varies
PKI Digital Signatures ✓ DSA (federal standard)
Immutable Audit Trail ✓ Computer-generated ~ Limited ~ Limited
Substructure / Similarity Search ✓ ChemAxon JChemBase ~ Limited ✓ Core feature
Stoichiometry with Embedded Structures ✓ CERF Table thumbnails ~ Limited ~ Varies
Round-Trip with ChemDraw / MarvinSketch ✓ Any external editor ✓ Native ~ Limited ~ Within suite
SOP / Controlled Document Management ✓ Full approval workflows ~ Limited
Auto-Extracted Chemical Metadata ✓ From CML on ingest ~ Manual ✓ Core feature
Perpetual Archiving ✓ No record ever deleted ~ Vendor-dependent ~ Vendor-dependent
Deployment: On-Premise / Sealed LAN ~ Varies ✗ Cloud only (most) ~ Varies
Available Perpetual Licensing ✓ One-time payment option ~ Software only ✗ Subscription only ✗ Subscription only

Chemistry File Formats Supported Natively

Standard CERF installs include plugin viewers for the chemistry file formats below. If your favorite format is not listed, you can still add it to CERF and edit it with the external application of your choice via round-trip checkout.

CDXCDXMLCMLCSD CSMOLCSRDFCSRXNCXSMARTS CXSMILESInChIMOLMOL2 MRVPDBRDFRXN SDSDFSMARTSSMI SMILESSMIRKSSYBSYBYL XYZ

Questions We Hear from Chemists

Answers to the questions chemists and lab managers ask most frequently about CERF.

We already use ChemDraw and shared drives — they work fine.
They work fine for day-to-day drawing — but they cannot answer the questions an FDA inspector, patent attorney, or auditor will ask. "Show me the complete history of every edit to this structure. Who edited it? When? Which version was used in this submission?" CERF answers those questions instantly. And CERF works with ChemDraw, MarvinSketch, and your other chemistry tools through round-trip integration — your chemists continue using their preferred editors while CERF provides the compliant data management layer underneath.
Is a ChemAxon (Certara) license required for the chemistry features?
The bundled MarvinView™ and MarvinSketch™ viewer/editor functionality is included with every CERF install — no extra license required for inline structure display. A current Certara (formerly ChemAxon) license is required to activate the structure search functionality (substructure, similarity, and full structure search). Lab-Ally can provide these licenses at a significant discount for CERF customers — ask your account manager. JMol is also available as an alternative inline viewer with no separate license.
We don't think we're required to comply with 21 CFR Part 11.
If your chemistry data will be included in any regulatory submission — an IND, NDA, ANDA, or CMC package — the underlying records need to meet 21 CFR Part 11. Even if you're not currently regulated, building your chemistry data management on a compliant foundation protects you when your research moves toward commercialization or licensing. Rebuilding your data infrastructure mid-program is far more expensive than getting it right from the start — and re-creating defensible records retroactively for IP filings is often not possible at all.
How does CERF handle large libraries of compounds?
CERF scales comfortably to organizational compound registries of tens of thousands of structures. Structures are indexed on ingest for substructure and similarity search, embedded properties are extracted into searchable database fields, and large files can be stored on external network storage via CERF's network file link architecture without duplication. Lab-Ally can pre-load your server with an open-source CML reference library of 500+ structures with pre-populated metadata as a starting point.
Will my team need to learn entirely new tools?
No. The CERF philosophy is to wrap your existing chemistry tools — not replace them. Chemists continue using ChemDraw, MarvinSketch, or whatever editors they prefer. CERF's role is to provide the compliant notebook, version control, search, signature, and audit layer around those tools. Most chemistry teams are productive in CERF within a few hours of training.
This looks expensive or complex to implement.
CERF can be deployed in the cloud, on-premises, or on a sealed LAN — whichever fits your environment. Lab-Ally provides IQ/OQ qualification support as part of implementation. Most teams are operational within days. CERF is extremely affordable, with prices typically in the region of $100–400 per user per year — and our perpetual licensing option means your costs can be known up-front instead of growing with every renewal cycle.
We're a small academic lab — this seems like overkill.
The labs that benefit most from CERF are often small academic and biotech groups that need defensible IP records (for patent filings, papers, or licensing) without a full data management department. CERF scales down very affordably, and the perpetual licensing option lets a small team own its data infrastructure forever. The investment usually pays for itself the first time you need to defend a publication date or a patent priority claim.
What chemistry file types does CERF support?
CERF natively displays and indexes more than 24 chemistry file types: CDX/CDXML (ChemDraw), MOL/MOL2, SDF, SD, RXN, RDF, CML, PDB, MRV, XYZ, SMILES/SMI, SMARTS, SMIRKS, CXSMILES, CXSMARTS, InChI, SYB/SYBYL, CSMOL, CSD, CSRDF, CSRXN, and others. If a chemistry format you use is not on this list, you can still store it in CERF and edit it via round-trip checkout to your preferred external application.

See CERF 6 in Action

Book a live demonstration with a Lab-Ally specialist who can walk through your specific chemistry workflows, or request a free trial deployment for your team.

Lab-Ally LLC · Columbus, Ohio · +1 (614) 407-4547 · cerf-notebook.com