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ACD/I-Lab Structure-based predictions
at the Chemical Database Service
What does ACD/I-Lab do?
ACD/I-Lab is an online structure-based prediction engine and database which
calculates physicochemical properties, ADME toxicities and spectral information.
ACD/I-Lab allows the user to:
Predict and search for NMR spectra
1H, 13C, 15N, 19F, 31P
Chemical shifts and coupling constants
Predict and search for physicochemical
properties:
Predict ADME (absorption, distribution, metabolism, and excretion) data:
Predict toxicity properties
Convert names to structures, and structures to names
density
pKa, logP, logD, logS
boiling point
molar refractivity
solubility parameters
bioconcentration factor
vapour pressure
adsorption coefficient
bioavailability active transport blood-brain barrier transport
absorption volume of distribution drug binding to plasma proteins
AMES test genotoxicity hazards health effects
LD50 aquatic toxicity endocrine disruption
Access ACD/I-Lab via the
Chemical Database Service
at ilab.cds.rsc.org email: [email protected]
ACD/I-Lab Structure-based predictions
How does ACD/I-Lab work?
Predictions are made using algorithms developed by ACD/Labs, based on chemical
structures entered by:
Searching the chemical dictionary of >36,000 names and >8,900 chemicals
Drawing into the I-Lab interface or pasting a structure from ACD/ChemSketch
Uploading a molecular structure file (.mol, .skc, .cdx, .sk2)
Typing or pasting a SMILES string
NMR spectra prediction
ACD/I-Lab predicts NMR spectra (1H, 13C, 15N, 19F, 31P), and links each signal with the
corresponding atoms of the chemical structure.
How do I access ACD/I-Lab?
ACD/I-Lab is provided to the UK academic community via the Royal Society of
Chemistry-hosted Chemical Database Service at cds.rsc.org. ACD/I-Lab has been
developed by ACD/Labs (Advanced Chemistry Development, Inc.)
Access is authenticated by UK academic IP address via ilab.cds.rsc.org. If working
off-campus, a Chemical Database Service username and password will be issued.
Access ACD/I-Lab via the
Chemical Database Service
at ilab.cds.rsc.org email: [email protected]
ARChem Synthetic Route Planner
at the Chemical Database Service
What is ARChem?
ARChem is an online tool for chemists who
want synthetic routes to organic molecules.
It allows the user to:
Generate ideas for a total synthesis of a
target molecule.
Propose routes leading from compound A
to compound B.
Look at the possibilities from commercially
available starting materials.
Suggest alternative synthetic routes and
strategies.
Take into account material costs and
yields.
How does ARChem work?
ARChem uses reaction databases to derive synthetic rules which inform the
retrosynthetic analysis of a target molecule.
Reaction rules are extracted algorithmically from a reaction database such as
Methods in Organic Synthesis.
The search generates full synthetic schemes, rather than individual steps.
Synthetic steps are linked to literature examples where possible.
To allow the user to navigate the search results, tools are provided to apply
constraints and thresholds in terms of yield, price and economy.
Access ARChem via the
Chemical Database Service
at cds.rsc.org/archem email: [email protected]
ARChem Synthetic Route Planner
What can I do with the results?
ARChem is a web-based application and all searches are submitted, and the results
viewed and analysed in the browser.
The user then navigates through the solutions space, finds paths of interest and
may expand the analysis or focus on more challenging regions of the target.
The results can be analysed and filtered:
Optionally designate breakable and unbreakable bonds
Pick starting materials to be used
Set synthetic depth
Filter by starting material cost
How do I access ARChem?
ARChem is provided to the UK academic community via the Royal Society of
Chemistry-hosted Chemical Database Service at cds.rsc.org. ARChem has been
developed by SimBioSys Inc., and is available at cds.rsc.org/archem
Access is authenticated by IP address, and registration is required for each user of
ARChem. A quota of searches is provided based on the size of the institution.
Access ARChem via the
Chemical Database Service
at cds.rsc.org/archem email: [email protected]
Available Chemicals Directory at the Chemical Database Service
What is Accelrys Available Chemicals Directory (ACD)?
The Accelrys Available Chemicals Directory (ACD) is a database of commercially
available chemicals that can be searched by structure. Pricing and supplier
information is provided for 3.2 million unique chemicals from over 800 suppliers.
What information does the ACD give?
Access the Available Chemicals Directory
via the Chemical Database Service
at cds.rsc.org/accelrys.asp email: [email protected]
Supplier
Catalogue Number
Quantity
Price
Purity
Chemical Information
Available Chemicals Directory
How can I search the Available Chemicals Directory?
The ACD can be searched by substance name or structure / substructure.
Where is the Available Chemicals Directory data from?
The data is updated monthly and is derived from over 900 catalogues.
How do I access the Available Chemicals Directory?
The Available Chemicals Directory is provided to the UK academic community via
the Royal Society of Chemistry-hosted Chemical Database Service at
cds.rsc.org. The Available Chemicals Directory has been developed by Accelrys.
Access is authenticated by UK academic IP address via cds.rsc.org/accelrys.asp. If
working off-campus, a Chemical Database Service username and password will be
issued.
Access the Available Chemicals Directory
via the Chemical Database Service
at cds.rsc.org/accelrys.asp email: [email protected]
Side-by-side comparison of chemical purity, quantity and price
Access to a single source of commercially available chemicals
Chemicalize Chemical prediction engine
at the Chemical Database Service
What does Chemicalize do?
Chemicalize predicts various physical and chemical properties for compounds:
Names and identifiers
Chemicalize can also be used to name and identify chemical structures:
How do I access Chemicalize?
Chemicalize is provided to the UK academic community via the Royal Society of
Chemistry-hosted Chemical Database Service at cds.rsc.org. Chemicalize has been
developed by ChemAxon.
Access is authenticated by UK academic IP address via cds.rsc.org/chemicalize.asp.
If working off-campus, a Chemical Database Service username and password will be
issued. Chemicalize can also be freely accessed via www.chemicalize.org
Access Chemicalize via the
Chemical Database Service
at cds.rsc.org/chemicalize.asp email: [email protected]
Partitioning data, logP, logD
Isomers, stereoisomers
H-bond donor-acceptors
Protonation properties: pKa, isoelectric point
Charge characteristics: polarisability, electronegativity
Geometric analysis: polar/molecular surface area
Hückel analysis
Elemental analysis
IUPAC name SMILES
Systematic name InChI
Common name InChIKey
Commercial names CAS registry number
CAS name
Chemicalize Chemical structure identifier
at the Chemical Database Service
How do I identify chemical structures in a webpage?
Chemicalize is a public web resource which identifies chemical structures in
webpages and other text using ChemAxon's Name to Structure parsing. Structure
based predictions and a substructure/similarity search interface are provided.
The Webpage viewer identifies chemical structures mentioned on the page, and
indicates their prevalence.
Chemicalize can also be used to identify chemical structures in pdf documents.
What do I do with the results?
Chemical structures mentioned in a webpage can be downloaded as:
Use as starting points for property calculations and other searches
Access Chemicalize via the
Chemical Database Service
at cds.rsc.org/chemicalize.asp email: [email protected]
.mrv InChI (.csv) .sdf SMILES (.smi) .name
CSD
Organic and organometallic
crystal structure database
at the Chemical Database Service
What is the CSD?
The Cambridge Structural Database (CSD) is a collection of >600,000 small-
molecule organic and organometallic crystal structures that can be visualised
and downloaded using a host of software applications, including:
Where are the crystal structures from?
The 3D crystal structures which make up the CSD are derived from the published
literature and directly deposited data. Each structure is validated and cross-
checked by experts to ensure the CSD remains a highly curated database.
The 6 most featured journals are:
WebCSD - access the CSD in your web browser
WebCSD allows searching and visualisation of the CSD within a web browser.
3D structures can be exported in *.cif, *.sdf or *.mol2 format.
Search by:
Structure / substructure
Reduced cell
Structural similarity
Bibliographic information, compound name
Access the CSD via the
Chemical Database Service
at cds.rsc.org/csd.asp email: [email protected]
WebCSD A browser-based interface to the CSD data
ConQuest For searching and retrieving CSD data
Mercury A range of 3D structure visualisation tools
Inorg. Chem. Organometallics
Dalton & J. Chem. Soc., Dalton Trans. J. Am. Chem. Soc.
Acta Crystallogr., Sect E Acta Crystallogr., Sect C
CSD Organic crystal structure database
ConQuest
The ConQuest application allows the user to search the CSD by:
Compound name, formula, bibliographic information
Compound structure / substructure with chemical constraints (charge, cyclicity)
3D molecular constraints, conformational preferences
Non-bonded contacts, intermolecular interactions
For advanced 3D visualisation, export the hit list to Mercury.
Mercury
The Mercury application is used
for advanced 3D visualisation
and export of crystal structures.
Distances, angles and
dihedrals can be measured.
Many properties can be
calculated, including:
Packing
Contacts
Powder pattern
Intermolecular potentials
How do I access the CSD?
Access to the browser-based WebCSD is authenticated by IP address. If working off-
campus a Chemical Database Service username and password will be issued. The
applications ConQuest and Mercury (and others) are accessed via a Remote
Desktop Connection. Signup for this at cds.rsc.org/csd.asp.
The CSD is developed by the Cambridge Crystallographic Data Centre (CCDC), and
is provided to the UK academic community via the Royal Society of Chemistry-
hosted Chemical Database Service at cds.rsc.org.
Access the CSD via the
Chemical Database Service
at cds.rsc.org/csd.asp email: [email protected]
DETHERM Thermophysical database
at the Chemical Database Service
What is DETHERM?
DETHERM is one of the largest thermophysical databases in the world containing:
4,200,000 data sets
129,500 mixtures
38,850 pure compounds
What sort of data is present?
The data present in DETHERM is broadly classed as thermophysical:
What do I
do with
Access DETHERM via the
Chemical Database Service
at detherm.cds.rsc.org email: [email protected]
Phase equilibrium (activity coefficients, gas solubilities)
Azeotropic data
Excess properties (enthalpies, heat capacities, volumes)
Pure component properties
Caloric and acoustic properties
Electrochemical properties
Pressure-Volume-Temperature (PVT) properties
Transport properties
Surface properties
Thermal conductivities
Viscosities
Solubilities
Diffusion Coefficients
Eutectical Data
DETHERM Thermophysical database
How can I search DETHERM?
DETHERM allows the searching of pure substances and mixtures.
Where does the data come from?
The complete DETHERM database consists of externally maintained packages:
How do I access DETHERM?
DETHERM is provided to the UK academic community via the Royal Society of
Chemistry-hosted Chemical Database Service at cds.rsc.org. DETHERM has been
developed by DECHEMA e.V.
Access is authenticated by UK academic IP address via detherm.cds.rsc.org. For off-
campus working, a Chemical Database Service username / password will be issued.
Access DETHERM via the
Chemical Database Service
at detherm.cds.rsc.org email: [email protected]
Electrolyte Data Collection (ELDAR) Dortmund Data Bank (DDB)
Thermophysical Database (INFOTHERM) Data Collection (C-DATA)
Thermophysical Parameter Database (COMDOR) Solubility Database (CAPEC-SDB)
ICSD Inorganic crystal structure database
at the Chemical Database Service
What is the ICSD?
The Inorganic Crystal Structure Database (ICSD) is a database of:
> 160,000 inorganic crystal structures
> 1,700 crystal structures of elements
The crystal structures present in the ICSD are taken from:
> 1,900 periodicals
Records from 1913 – present
How to search the ICSD
Ways to search the ICSD include:
Alternatively, the Chemistry Visual
Search can dictate the elemental
composition of the compound.
Access the ICSD via the
Chemical Database Service
at icsd.cds.rsc.org email: [email protected]
Chemical name
Mineral name
Chemical formula
Bibliographic information
Unit cell parameters
Density
Space Group Symbol
ICSD Inorganic crystal structure database
What information is given?
Each inorganic crystal structure features additional information:
Structural formula
Space group
Unit cell
Cell parameters and cell volume
Experimental details (pressure, temperature, powder/single crystal)
Bibliographic information
Visualisation of data
The 3D crystal structure and calculated Powder Pattern can both be
visualised within your browser.
How do I access the ICSD?
Access to the ICSD is authenticated by IP address via icsd.csd.rsc.org. If working
off-campus a Chemical Database Service username and password will be issued.
The ICSD is provided by academic IP address via the Royal Society of Chemistry-
hosted Chemical Database Service at cds.rsc.org. The ICSD is maintained by FIZ
Karlsruhe GmbH.
Access the ICSD via the
Chemical Database Service
at icsd.cds.rsc.org email: [email protected]
SPRESIweb Online reaction database
at the Chemical Database Service
What is SPRESIweb?
SPRESIweb is the online interface to the SPRESI structure and reaction database of:
5.62 million compounds
4.34 million reactions
Search for molecules and reactions
Searchable parameters include:
Access SPRESIweb via the
Chemical Database Service
at spresi.cds.rsc.org email: [email protected]
Chemical structure Catalyst
Bibliographic information Solvent
Reaction conditions / name Yield
Reaction similarity Physicochemical property
SPRESIweb Online reaction database
Where is the data from?
The data accessible via SPRESIweb has been collected by the All-Union Institute of
Scientific and Technical Information of the Academy of Sciences in the USSR
(VINITI) and the German Zentrale Informationsverarbeitung Chemie in Berlin (ZIC)
since 1974.
Synthesis Tree Search
The Synthesis Tree Search allows the retrieval of reaction trees for a given target
molecule, and can be used in two directions:
all published synthesis reactions leading to the target
all published reactions starting from the target
Named Reactions
SPRESIweb has over >600 named reaction
classes that allow the user to browse and
search real-life, experimental examples of
classic literature reactions.
How do I access SPRESIweb?
SPRESIweb is provided to the UK academic
community via the Royal Society of
Chemistry-hosted Chemical Database
Service at cds.rsc.org. SPRESIweb has
been developed by InfoChem GmbH.
Access is authenticated by UK academic IP
address via spresi.cds.rsc.org. If working
off-campus, a Chemical Database Service
username and password will be issued.
Access SPRESIweb via the
Chemical Database Service
at spresi.cds.rsc.org email: [email protected]
