Working with PubChemR to Access Chemical Data
Selcuk Korkmaz, Dincer Goksuluk, Bilge Eren Korkmaz
2023-12-19
Working_with_PubChemR_to_Access_Chemical_Data.Rmd1. Introduction
The PubChemR package is a powerful and versatile tool
designed for R users who need to interact with the PubChem database, a
free resource from the National Center for Biotechnology Information
(NCBI). PubChem is a key repository of chemical and biological data,
including information on chemical structures, identifiers, chemical and
physical properties, biological activities, patents, health, safety,
toxicity data, and much more.
This package simplifies the process of accessing and manipulating
this vast array of data directly from R, making it an invaluable
resource for chemists, biologists, bioinformaticians, and researchers in
related fields. Whether you’re conducting academic research, working in
the pharmaceutical industry, or exploring data for educational purposes,
PubChemR provides a user-friendly interface to query
PubChem’s extensive database.
In this vignette, we will explore the various functionalities offered
by the PubChemR package. Each function is designed with
ease of use in mind, allowing users to efficiently retrieve specific
types of data from PubChem. We will cover how to install and load the
package, provide detailed descriptions of each function, and demonstrate
their usage with practical examples. By the end of this guide, you will
be equipped with the knowledge to integrate PubChemR into
your data analysis workflows, enhancing your research capabilities with
the rich data available in PubChem.
2. Installation
The PubChemR package is designed to be easily accessible
and can be installed either from the Comprehensive R Archive Network
(CRAN) or directly from its GitHub repository, offering users the
flexibility to choose between the stable CRAN version or the latest
development version with potentially newer features and fixes.
Installing from CRAN
For most users, installing PubChemR from CRAN is the
recommended method as it ensures a stable and tested version of the
package. You can install it using the standard R package installation
command:
install.packages("PubChemR")This command will download and install the PubChemR
package along with any dependencies it requires. Once installed, you can
load the package in your R session as follows:
library(PubChemR)Installing the Development Version from GitHub
For users who are interested in the latest features and updates that
might not yet be available on CRAN, the development version of
PubChemR can be installed from GitHub. This version is
likely to include recent enhancements and bug fixes but may also be less
stable than the CRAN release.
To install the development version, you will first need to install
the devtools package, which provides functions to install
packages directly from GitHub and other sources. You can install
devtools from CRAN using:
install.packages("devtools")Once devtools is installed, you can install the development version of PubChemR using:
devtools::install_github("selcukorkmaz/PubChemR")This command downloads and installs the package from the specified GitHub repository. After installation, load the package as usual:
library(PubChemR)3. Overview of Functions
The PubChemR package offers a suite of functions
designed to interact with the PubChem database, allowing users to
retrieve and manipulate chemical data efficiently. Below is an overview
of the main functions provided by the package:
3.1. get_json
Overview
The get_json function in the PubChemR
package is a versatile tool designed to retrieve JSON-formatted data
from the PubChem database. This function is particularly useful for
accessing detailed information about chemical compounds, substances, and
assays, among other data types available in PubChem. It serves as a
foundational function that interacts directly with the PubChem API,
fetching data based on specified parameters.
Functionality
The get_json function constructs a query URL based on
the provided parameters and sends a request to the PubChem API. It then
processes the response, converting the JSON content into a format that
can be easily utilized within R. This function is essential for other
higher-level functions in the PubChemR package that rely on
JSON data from PubChem.
Parameters
-
identifier: The specific identifier for which data is being requested. This could be a compound ID (CID), substance ID (SID), assay ID (AID), or other identifier types like names, SMILES strings, etc. -
namespace: Specifies the type of identifier being used. Common namespaces include ‘cid’ for compound IDs, ‘sid’ for substance IDs, and ‘name’ for chemical names. -
domain: The domain of the query, such as ‘compound’, ‘substance’, or ‘assay’. -
operation: The specific operation or type of data to be retrieved, like ‘record’, ‘synonyms’, ‘sids’, etc. -
searchtype: The type of search to be performed, if applicable. -
options: Additional arguments that might be required for specific queries.
Usage Example
The following example demonstrates how to use the
get_json function to retrieve information about Aspirin by
its common name:
# Retrieve JSON data for Aspirin
result <- get_json(identifier = "aspirin", namespace = "name")The result is a list containing the parsed JSON response from PubChem. You can explore this list to find specific information about Aspirin
result
#> $PC_Compounds
#> $PC_Compounds[[1]]
#> $PC_Compounds[[1]]$id
#> $PC_Compounds[[1]]$id$id
#> cid
#> 2244
#>
#>
#> $PC_Compounds[[1]]$atoms
#> $PC_Compounds[[1]]$atoms$aid
#> [1] 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
#>
#> $PC_Compounds[[1]]$atoms$element
#> [1] 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1
#>
#>
#> $PC_Compounds[[1]]$bonds
#> $PC_Compounds[[1]]$bonds$aid1
#> [1] 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 12 13 13 13
#>
#> $PC_Compounds[[1]]$bonds$aid2
#> [1] 5 12 11 21 11 12 6 7 8 11 9 14 10 15 10 16 17 13 18 19 20
#>
#> $PC_Compounds[[1]]$bonds$order
#> [1] 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1
#>
#>
#> $PC_Compounds[[1]]$coords
#> $PC_Compounds[[1]]$coords[[1]]
#> $PC_Compounds[[1]]$coords[[1]]$type
#> [1] 1 5 255
#>
#> $PC_Compounds[[1]]$coords[[1]]$aid
#> [1] 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
#>
#> $PC_Compounds[[1]]$coords[[1]]$conformers
#> $PC_Compounds[[1]]$coords[[1]]$conformers[[1]]
#> $PC_Compounds[[1]]$coords[[1]]$conformers[[1]]$x
#> [1] 3.7320 6.3301 4.5981 2.8660 4.5981 5.4641 4.5981 6.3301 5.4641 6.3301
#> [11] 5.4641 2.8660 2.0000 4.0611 6.8671 5.4641 6.8671 2.3100 1.4631 1.6900
#> [21] 6.3301
#>
#> $PC_Compounds[[1]]$coords[[1]]$conformers[[1]]$y
#> [1] -0.0600 1.4400 1.4400 -1.5600 -0.5600 -0.0600 -1.5600 -0.5600 -2.0600
#> [10] -1.5600 0.9400 -0.5600 -0.0600 -1.8700 -0.2500 -2.6800 -1.8700 0.4769
#> [19] 0.2500 -0.5969 2.0600
#>
#> $PC_Compounds[[1]]$coords[[1]]$conformers[[1]]$style
#> $PC_Compounds[[1]]$coords[[1]]$conformers[[1]]$style$annotation
#> [1] 8 8 8 8 8 8
#>
#> $PC_Compounds[[1]]$coords[[1]]$conformers[[1]]$style$aid1
#> [1] 5 5 6 7 8 9
#>
#> $PC_Compounds[[1]]$coords[[1]]$conformers[[1]]$style$aid2
#> [1] 6 7 8 9 10 10
#>
#>
#>
#>
#>
#>
#> $PC_Compounds[[1]]$charge
#> [1] 0
#>
#> $PC_Compounds[[1]]$props
#> $PC_Compounds[[1]]$props[[1]]
#> $PC_Compounds[[1]]$props[[1]]$urn
#> $PC_Compounds[[1]]$props[[1]]$urn$label
#> [1] "Compound"
#>
#> $PC_Compounds[[1]]$props[[1]]$urn$name
#> [1] "Canonicalized"
#>
#> $PC_Compounds[[1]]$props[[1]]$urn$datatype
#> [1] 5
#>
#> $PC_Compounds[[1]]$props[[1]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[1]]$value
#> ival
#> 1
#>
#>
#> $PC_Compounds[[1]]$props[[2]]
#> $PC_Compounds[[1]]$props[[2]]$urn
#> $PC_Compounds[[1]]$props[[2]]$urn$label
#> [1] "Compound Complexity"
#>
#> $PC_Compounds[[1]]$props[[2]]$urn$datatype
#> [1] 7
#>
#> $PC_Compounds[[1]]$props[[2]]$urn$implementation
#> [1] "E_COMPLEXITY"
#>
#> $PC_Compounds[[1]]$props[[2]]$urn$version
#> [1] "3.4.8.18"
#>
#> $PC_Compounds[[1]]$props[[2]]$urn$software
#> [1] "Cactvs"
#>
#> $PC_Compounds[[1]]$props[[2]]$urn$source
#> [1] "Xemistry GmbH"
#>
#> $PC_Compounds[[1]]$props[[2]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[2]]$value
#> fval
#> 212
#>
#>
#> $PC_Compounds[[1]]$props[[3]]
#> $PC_Compounds[[1]]$props[[3]]$urn
#> $PC_Compounds[[1]]$props[[3]]$urn$label
#> [1] "Count"
#>
#> $PC_Compounds[[1]]$props[[3]]$urn$name
#> [1] "Hydrogen Bond Acceptor"
#>
#> $PC_Compounds[[1]]$props[[3]]$urn$datatype
#> [1] 5
#>
#> $PC_Compounds[[1]]$props[[3]]$urn$implementation
#> [1] "E_NHACCEPTORS"
#>
#> $PC_Compounds[[1]]$props[[3]]$urn$version
#> [1] "3.4.8.18"
#>
#> $PC_Compounds[[1]]$props[[3]]$urn$software
#> [1] "Cactvs"
#>
#> $PC_Compounds[[1]]$props[[3]]$urn$source
#> [1] "Xemistry GmbH"
#>
#> $PC_Compounds[[1]]$props[[3]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[3]]$value
#> ival
#> 4
#>
#>
#> $PC_Compounds[[1]]$props[[4]]
#> $PC_Compounds[[1]]$props[[4]]$urn
#> $PC_Compounds[[1]]$props[[4]]$urn$label
#> [1] "Count"
#>
#> $PC_Compounds[[1]]$props[[4]]$urn$name
#> [1] "Hydrogen Bond Donor"
#>
#> $PC_Compounds[[1]]$props[[4]]$urn$datatype
#> [1] 5
#>
#> $PC_Compounds[[1]]$props[[4]]$urn$implementation
#> [1] "E_NHDONORS"
#>
#> $PC_Compounds[[1]]$props[[4]]$urn$version
#> [1] "3.4.8.18"
#>
#> $PC_Compounds[[1]]$props[[4]]$urn$software
#> [1] "Cactvs"
#>
#> $PC_Compounds[[1]]$props[[4]]$urn$source
#> [1] "Xemistry GmbH"
#>
#> $PC_Compounds[[1]]$props[[4]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[4]]$value
#> ival
#> 1
#>
#>
#> $PC_Compounds[[1]]$props[[5]]
#> $PC_Compounds[[1]]$props[[5]]$urn
#> $PC_Compounds[[1]]$props[[5]]$urn$label
#> [1] "Count"
#>
#> $PC_Compounds[[1]]$props[[5]]$urn$name
#> [1] "Rotatable Bond"
#>
#> $PC_Compounds[[1]]$props[[5]]$urn$datatype
#> [1] 5
#>
#> $PC_Compounds[[1]]$props[[5]]$urn$implementation
#> [1] "E_NROTBONDS"
#>
#> $PC_Compounds[[1]]$props[[5]]$urn$version
#> [1] "3.4.8.18"
#>
#> $PC_Compounds[[1]]$props[[5]]$urn$software
#> [1] "Cactvs"
#>
#> $PC_Compounds[[1]]$props[[5]]$urn$source
#> [1] "Xemistry GmbH"
#>
#> $PC_Compounds[[1]]$props[[5]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[5]]$value
#> ival
#> 3
#>
#>
#> $PC_Compounds[[1]]$props[[6]]
#> $PC_Compounds[[1]]$props[[6]]$urn
#> $PC_Compounds[[1]]$props[[6]]$urn$label
#> [1] "Fingerprint"
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$name
#> [1] "SubStructure Keys"
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$datatype
#> [1] 16
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$parameters
#> [1] "extended 2"
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$implementation
#> [1] "E_SCREEN"
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$version
#> [1] "3.4.8.18"
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$software
#> [1] "Cactvs"
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$source
#> [1] "Xemistry GmbH"
#>
#> $PC_Compounds[[1]]$props[[6]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[6]]$value
#> binary
#> "00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002420000888010608C80C273684351A827B60A5E01108B98788C8208E00000000000800000000000000100000000000000000"
#>
#>
#> $PC_Compounds[[1]]$props[[7]]
#> $PC_Compounds[[1]]$props[[7]]$urn
#> $PC_Compounds[[1]]$props[[7]]$urn$label
#> [1] "IUPAC Name"
#>
#> $PC_Compounds[[1]]$props[[7]]$urn$name
#> [1] "Allowed"
#>
#> $PC_Compounds[[1]]$props[[7]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[7]]$urn$version
#> [1] "2.7.0"
#>
#> $PC_Compounds[[1]]$props[[7]]$urn$software
#> [1] "Lexichem TK"
#>
#> $PC_Compounds[[1]]$props[[7]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[7]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[7]]$value
#> sval
#> "2-acetoxybenzoic acid"
#>
#>
#> $PC_Compounds[[1]]$props[[8]]
#> $PC_Compounds[[1]]$props[[8]]$urn
#> $PC_Compounds[[1]]$props[[8]]$urn$label
#> [1] "IUPAC Name"
#>
#> $PC_Compounds[[1]]$props[[8]]$urn$name
#> [1] "CAS-like Style"
#>
#> $PC_Compounds[[1]]$props[[8]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[8]]$urn$version
#> [1] "2.7.0"
#>
#> $PC_Compounds[[1]]$props[[8]]$urn$software
#> [1] "Lexichem TK"
#>
#> $PC_Compounds[[1]]$props[[8]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[8]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[8]]$value
#> sval
#> "2-acetyloxybenzoic acid"
#>
#>
#> $PC_Compounds[[1]]$props[[9]]
#> $PC_Compounds[[1]]$props[[9]]$urn
#> $PC_Compounds[[1]]$props[[9]]$urn$label
#> [1] "IUPAC Name"
#>
#> $PC_Compounds[[1]]$props[[9]]$urn$name
#> [1] "Markup"
#>
#> $PC_Compounds[[1]]$props[[9]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[9]]$urn$version
#> [1] "2.7.0"
#>
#> $PC_Compounds[[1]]$props[[9]]$urn$software
#> [1] "Lexichem TK"
#>
#> $PC_Compounds[[1]]$props[[9]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[9]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[9]]$value
#> sval
#> "2-acetyloxybenzoic acid"
#>
#>
#> $PC_Compounds[[1]]$props[[10]]
#> $PC_Compounds[[1]]$props[[10]]$urn
#> $PC_Compounds[[1]]$props[[10]]$urn$label
#> [1] "IUPAC Name"
#>
#> $PC_Compounds[[1]]$props[[10]]$urn$name
#> [1] "Preferred"
#>
#> $PC_Compounds[[1]]$props[[10]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[10]]$urn$version
#> [1] "2.7.0"
#>
#> $PC_Compounds[[1]]$props[[10]]$urn$software
#> [1] "Lexichem TK"
#>
#> $PC_Compounds[[1]]$props[[10]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[10]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[10]]$value
#> sval
#> "2-acetyloxybenzoic acid"
#>
#>
#> $PC_Compounds[[1]]$props[[11]]
#> $PC_Compounds[[1]]$props[[11]]$urn
#> $PC_Compounds[[1]]$props[[11]]$urn$label
#> [1] "IUPAC Name"
#>
#> $PC_Compounds[[1]]$props[[11]]$urn$name
#> [1] "Systematic"
#>
#> $PC_Compounds[[1]]$props[[11]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[11]]$urn$version
#> [1] "2.7.0"
#>
#> $PC_Compounds[[1]]$props[[11]]$urn$software
#> [1] "Lexichem TK"
#>
#> $PC_Compounds[[1]]$props[[11]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[11]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[11]]$value
#> sval
#> "2-acetyloxybenzoic acid"
#>
#>
#> $PC_Compounds[[1]]$props[[12]]
#> $PC_Compounds[[1]]$props[[12]]$urn
#> $PC_Compounds[[1]]$props[[12]]$urn$label
#> [1] "IUPAC Name"
#>
#> $PC_Compounds[[1]]$props[[12]]$urn$name
#> [1] "Traditional"
#>
#> $PC_Compounds[[1]]$props[[12]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[12]]$urn$version
#> [1] "2.7.0"
#>
#> $PC_Compounds[[1]]$props[[12]]$urn$software
#> [1] "Lexichem TK"
#>
#> $PC_Compounds[[1]]$props[[12]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[12]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[12]]$value
#> sval
#> "2-acetoxybenzoic acid"
#>
#>
#> $PC_Compounds[[1]]$props[[13]]
#> $PC_Compounds[[1]]$props[[13]]$urn
#> $PC_Compounds[[1]]$props[[13]]$urn$label
#> [1] "InChI"
#>
#> $PC_Compounds[[1]]$props[[13]]$urn$name
#> [1] "Standard"
#>
#> $PC_Compounds[[1]]$props[[13]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[13]]$urn$version
#> [1] "1.0.6"
#>
#> $PC_Compounds[[1]]$props[[13]]$urn$software
#> [1] "InChI"
#>
#> $PC_Compounds[[1]]$props[[13]]$urn$source
#> [1] "iupac.org"
#>
#> $PC_Compounds[[1]]$props[[13]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[13]]$value
#> sval
#> "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)"
#>
#>
#> $PC_Compounds[[1]]$props[[14]]
#> $PC_Compounds[[1]]$props[[14]]$urn
#> $PC_Compounds[[1]]$props[[14]]$urn$label
#> [1] "InChIKey"
#>
#> $PC_Compounds[[1]]$props[[14]]$urn$name
#> [1] "Standard"
#>
#> $PC_Compounds[[1]]$props[[14]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[14]]$urn$version
#> [1] "1.0.6"
#>
#> $PC_Compounds[[1]]$props[[14]]$urn$software
#> [1] "InChI"
#>
#> $PC_Compounds[[1]]$props[[14]]$urn$source
#> [1] "iupac.org"
#>
#> $PC_Compounds[[1]]$props[[14]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[14]]$value
#> sval
#> "BSYNRYMUTXBXSQ-UHFFFAOYSA-N"
#>
#>
#> $PC_Compounds[[1]]$props[[15]]
#> $PC_Compounds[[1]]$props[[15]]$urn
#> $PC_Compounds[[1]]$props[[15]]$urn$label
#> [1] "Log P"
#>
#> $PC_Compounds[[1]]$props[[15]]$urn$name
#> [1] "XLogP3"
#>
#> $PC_Compounds[[1]]$props[[15]]$urn$datatype
#> [1] 7
#>
#> $PC_Compounds[[1]]$props[[15]]$urn$version
#> [1] "3.0"
#>
#> $PC_Compounds[[1]]$props[[15]]$urn$source
#> [1] "sioc-ccbg.ac.cn"
#>
#> $PC_Compounds[[1]]$props[[15]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[15]]$value
#> fval
#> 1.2
#>
#>
#> $PC_Compounds[[1]]$props[[16]]
#> $PC_Compounds[[1]]$props[[16]]$urn
#> $PC_Compounds[[1]]$props[[16]]$urn$label
#> [1] "Mass"
#>
#> $PC_Compounds[[1]]$props[[16]]$urn$name
#> [1] "Exact"
#>
#> $PC_Compounds[[1]]$props[[16]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[16]]$urn$version
#> [1] "2.2"
#>
#> $PC_Compounds[[1]]$props[[16]]$urn$software
#> [1] "PubChem"
#>
#> $PC_Compounds[[1]]$props[[16]]$urn$source
#> [1] "ncbi.nlm.nih.gov"
#>
#> $PC_Compounds[[1]]$props[[16]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[16]]$value
#> sval
#> "180.04225873"
#>
#>
#> $PC_Compounds[[1]]$props[[17]]
#> $PC_Compounds[[1]]$props[[17]]$urn
#> $PC_Compounds[[1]]$props[[17]]$urn$label
#> [1] "Molecular Formula"
#>
#> $PC_Compounds[[1]]$props[[17]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[17]]$urn$version
#> [1] "2.2"
#>
#> $PC_Compounds[[1]]$props[[17]]$urn$software
#> [1] "PubChem"
#>
#> $PC_Compounds[[1]]$props[[17]]$urn$source
#> [1] "ncbi.nlm.nih.gov"
#>
#> $PC_Compounds[[1]]$props[[17]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[17]]$value
#> sval
#> "C9H8O4"
#>
#>
#> $PC_Compounds[[1]]$props[[18]]
#> $PC_Compounds[[1]]$props[[18]]$urn
#> $PC_Compounds[[1]]$props[[18]]$urn$label
#> [1] "Molecular Weight"
#>
#> $PC_Compounds[[1]]$props[[18]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[18]]$urn$version
#> [1] "2.2"
#>
#> $PC_Compounds[[1]]$props[[18]]$urn$software
#> [1] "PubChem"
#>
#> $PC_Compounds[[1]]$props[[18]]$urn$source
#> [1] "ncbi.nlm.nih.gov"
#>
#> $PC_Compounds[[1]]$props[[18]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[18]]$value
#> sval
#> "180.16"
#>
#>
#> $PC_Compounds[[1]]$props[[19]]
#> $PC_Compounds[[1]]$props[[19]]$urn
#> $PC_Compounds[[1]]$props[[19]]$urn$label
#> [1] "SMILES"
#>
#> $PC_Compounds[[1]]$props[[19]]$urn$name
#> [1] "Canonical"
#>
#> $PC_Compounds[[1]]$props[[19]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[19]]$urn$version
#> [1] "2.3.0"
#>
#> $PC_Compounds[[1]]$props[[19]]$urn$software
#> [1] "OEChem"
#>
#> $PC_Compounds[[1]]$props[[19]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[19]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[19]]$value
#> sval
#> "CC(=O)OC1=CC=CC=C1C(=O)O"
#>
#>
#> $PC_Compounds[[1]]$props[[20]]
#> $PC_Compounds[[1]]$props[[20]]$urn
#> $PC_Compounds[[1]]$props[[20]]$urn$label
#> [1] "SMILES"
#>
#> $PC_Compounds[[1]]$props[[20]]$urn$name
#> [1] "Isomeric"
#>
#> $PC_Compounds[[1]]$props[[20]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[20]]$urn$version
#> [1] "2.3.0"
#>
#> $PC_Compounds[[1]]$props[[20]]$urn$software
#> [1] "OEChem"
#>
#> $PC_Compounds[[1]]$props[[20]]$urn$source
#> [1] "OpenEye Scientific Software"
#>
#> $PC_Compounds[[1]]$props[[20]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[20]]$value
#> sval
#> "CC(=O)OC1=CC=CC=C1C(=O)O"
#>
#>
#> $PC_Compounds[[1]]$props[[21]]
#> $PC_Compounds[[1]]$props[[21]]$urn
#> $PC_Compounds[[1]]$props[[21]]$urn$label
#> [1] "Topological"
#>
#> $PC_Compounds[[1]]$props[[21]]$urn$name
#> [1] "Polar Surface Area"
#>
#> $PC_Compounds[[1]]$props[[21]]$urn$datatype
#> [1] 7
#>
#> $PC_Compounds[[1]]$props[[21]]$urn$implementation
#> [1] "E_TPSA"
#>
#> $PC_Compounds[[1]]$props[[21]]$urn$version
#> [1] "3.4.8.18"
#>
#> $PC_Compounds[[1]]$props[[21]]$urn$software
#> [1] "Cactvs"
#>
#> $PC_Compounds[[1]]$props[[21]]$urn$source
#> [1] "Xemistry GmbH"
#>
#> $PC_Compounds[[1]]$props[[21]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[21]]$value
#> fval
#> 63.6
#>
#>
#> $PC_Compounds[[1]]$props[[22]]
#> $PC_Compounds[[1]]$props[[22]]$urn
#> $PC_Compounds[[1]]$props[[22]]$urn$label
#> [1] "Weight"
#>
#> $PC_Compounds[[1]]$props[[22]]$urn$name
#> [1] "MonoIsotopic"
#>
#> $PC_Compounds[[1]]$props[[22]]$urn$datatype
#> [1] 1
#>
#> $PC_Compounds[[1]]$props[[22]]$urn$version
#> [1] "2.2"
#>
#> $PC_Compounds[[1]]$props[[22]]$urn$software
#> [1] "PubChem"
#>
#> $PC_Compounds[[1]]$props[[22]]$urn$source
#> [1] "ncbi.nlm.nih.gov"
#>
#> $PC_Compounds[[1]]$props[[22]]$urn$release
#> [1] "2021.10.14"
#>
#>
#> $PC_Compounds[[1]]$props[[22]]$value
#> sval
#> "180.04225873"
#>
#>
#>
#> $PC_Compounds[[1]]$count
#> heavy_atom atom_chiral atom_chiral_def atom_chiral_undef
#> 13 0 0 0
#> bond_chiral bond_chiral_def bond_chiral_undef isotope_atom
#> 0 0 0 0
#> covalent_unit tautomers
#> 1 -1In this example, identifier is set to
aspirin, and namespace is
name, indicating that the query is based on the common
name of the compound. The function will return a list containing various
details about Aspirin, formatted as JSON and parsed into an R-friendly
structure.
Practical Applications
The get_json function is particularly useful for:
- Fetching detailed chemical information for research and analysis.
- Integrating chemical data into data analysis workflows in R.
- Serving as a building block for more complex queries and data
processing tasks within the
PubChemRpackage.
Advanced Usage
For more advanced use cases, users can specify additional parameters
like domain, operation, and
searchtype to refine their queries. This allows for
fetching specific types of data or performing more targeted searches
within the PubChem database.
For example, to retrieve synonyms of Aspirin, you can modify the function call as follows:
# Retrieve synonyms for Aspirin
synonyms_result <- get_json(identifier = "aspirin", namespace = "name", operation = "synonyms")
synonyms_result
#> $InformationList
#> $InformationList$Information
#> $InformationList$Information[[1]]
#> $InformationList$Information[[1]]$CID
#> [1] 2244
#>
#> $InformationList$Information[[1]]$Synonym
#> [1] "aspirin"
#> [2] "ACETYLSALICYLIC ACID"
#> [3] "50-78-2"
#> [4] "2-Acetoxybenzoic acid"
#> [5] "2-(Acetyloxy)benzoic acid"
#> [6] "Acetylsalicylate"
#> [7] "O-Acetylsalicylic acid"
#> [8] "o-Acetoxybenzoic acid"
#> [9] "Acenterine"
#> [10] "Acetophen"
#> [11] "Acetosal"
#> [12] "Acylpyrin"
#> [13] "Easprin"
#> [14] "Ecotrin"
#> [15] "Salicylic acid acetate"
#> [16] "Acetosalin"
#> [17] "Aspirdrops"
#> [18] "Polopiryna"
#> [19] "Salcetogen"
#> [20] "Aceticyl"
#> [21] "Acetonyl"
#> [22] "Acetylin"
#> [23] "Acidum acetylsalicylicum"
#> [24] "Benaspir"
#> [25] "Colfarit"
#> [26] "Empirin"
#> [27] "Endydol"
#> [28] "Measurin"
#> [29] "Rhodine"
#> [30] "Saletin"
#> [31] "o-Carboxyphenyl acetate"
#> [32] "Enterosarein"
#> [33] "Enterosarine"
#> [34] "Acetisal"
#> [35] "Acetylsal"
#> [36] "Aspirine"
#> [37] "Bialpirinia"
#> [38] "Entericin"
#> [39] "Enterophen"
#> [40] "Micristin"
#> [41] "Pharmacin"
#> [42] "Premaspin"
#> [43] "Salacetin"
#> [44] "Solpyron"
#> [45] "Temperal"
#> [46] "Acesal"
#> [47] "Acisal"
#> [48] "Asagran"
#> [49] "Asteric"
#> [50] "Duramax"
#> [51] "Ecolen"
#> [52] "Extren"
#> [53] "Globoid"
#> [54] "Helicon"
#> [55] "Idragin"
#> [56] "Rhonal"
#> [57] "Aspro"
#> [58] "Novid"
#> [59] "Rheumintabletten"
#> [60] "Yasta"
#> [61] "Solprin acid"
#> [62] "Benzoic acid, 2-(acetyloxy)-"
#> [63] "Acimetten"
#> [64] "Bialpirina"
#> [65] "Claradin"
#> [66] "Clariprin"
#> [67] "Delgesic"
#> [68] "Entrophen"
#> [69] "Globentyl"
#> [70] "Neuronika"
#> [71] "Acetilum acidulatum"
#> [72] "Cemirit"
#> [73] "Decaten"
#> [74] "Levius"
#> [75] "Pirseal"
#> [76] "Solfrin"
#> [77] "Acetilsalicilico"
#> [78] "Adiro"
#> [79] "Aspec"
#> [80] "Acetosalic acid"
#> [81] "2-acetyloxybenzoic acid"
#> [82] "Dolean pH 8"
#> [83] "Triple-sal"
#> [84] "Spira-Dine"
#> [85] "ZORprin"
#> [86] "Contrheuma retard"
#> [87] "Bi-prin"
#> [88] "XAXA"
#> [89] "Acido acetilsalicilico"
#> [90] "Acide acetylsalicylique"
#> [91] "Persistin"
#> [92] "Bayer"
#> [93] "2-Carboxyphenyl acetate"
#> [94] "A.S.A. empirin"
#> [95] "ASA"
#> [96] "8-hour Bayer"
#> [97] "Endosprin"
#> [98] "Kapsazal"
#> [99] "Asatard"
#> [100] "Durlaza"
#> [101] "Bayer Plus"
#> [102] "Acetylsalicylsaure"
#> [103] "Rheumin tabletten"
#> [104] "Solprin"
#> [105] "Tasprin"
#> [106] "Nu-seals aspirin"
#> [107] "Salicylic acid, acetate"
#> [108] "Acido O-acetil-benzoico"
#> [109] "Kyselina acetylsalicylova"
#> [110] "2-Acetoxybenzenecarboxylic acid"
#> [111] "Acetylsalicylsaeure"
#> [112] "Azetylsalizylsaeure"
#> [113] "SP 189"
#> [114] "St. Joseph Aspirin for Adults"
#> [115] "A.S.A."
#> [116] "St. Joseph"
#> [117] "Kyselina 2-acetoxybenzoova"
#> [118] "AC 5230"
#> [119] "Acetylsalicyclic acid"
#> [120] "Acetylsalicylicum acidum"
#> [121] "Aspropharm"
#> [122] "Cardioaspirin"
#> [123] "Acetard"
#> [124] "CHEBI:15365"
#> [125] "acetyl salicylate"
#> [126] "S-211"
#> [127] "ECM"
#> [128] "NSC-27223"
#> [129] "acide 2-(acetyloxy)benzoique"
#> [130] "Bayer Extra Strength Aspirin for Migraine Pain"
#> [131] "Aspirin (Standard)"
#> [132] "NSC-406186"
#> [133] "R16CO5Y76E"
#> [134] "DTXSID5020108"
#> [135] "2-(acetyloxy)benzoate"
#> [136] "o-(Acetyloxy)benzoic acid"
#> [137] "benzoic acid, 2-acetoxy-"
#> [138] "BAY1019036"
#> [139] "DTXCID50108"
#> [140] "Acetylsalicylic acid (who-ip)"
#> [141] "AXOTAL COMPONENT ASPIRIN"
#> [142] "AZDONE COMPONENT ASPIRIN"
#> [143] "CODOXY COMPONENT ASPIRIN"
#> [144] "AGGRENOX COMPONENT ASPIRIN"
#> [145] "Aspirin form II"
#> [146] "DUOCOVER COMPONENT ASPIRIN"
#> [147] "EXCEDRIN COMPONENT ASPIRIN"
#> [148] "FIORINAL COMPONENT ASPIRIN"
#> [149] "NORGESIC COMPONENT ASPIRIN"
#> [150] "PERCODAN COMPONENT ASPIRIN"
#> [151] "Q-GESIC COMPONENT ASPIRIN"
#> [152] "ROXIPRIN COMPONENT ASPIRIN"
#> [153] "VICOPRIN COMPONENT ASPIRIN"
#> [154] "YOSPRALA COMPONENT ASPIRIN"
#> [155] "DUOPLAVIN COMPONENT ASPIRIN"
#> [156] "EQUAGESIC COMPONENT ASPIRIN"
#> [157] "INVAGESIC COMPONENT ASPIRIN"
#> [158] "LANORINAL COMPONENT ASPIRIN"
#> [159] "MICRAININ COMPONENT ASPIRIN"
#> [160] "ROBAXISAL COMPONENT ASPIRIN"
#> [161] "component of Midol"
#> [162] "ASPIRIN COMPONENT OF AXOTAL"
#> [163] "ASPIRIN COMPONENT OF AZDONE"
#> [164] "ASPIRIN COMPONENT OF CODOXY"
#> [165] "NSC27223"
#> [166] "ORPHENGESIC COMPONENT ASPIRIN"
#> [167] "ASPIRIN COMPONENT OF AGGRENOX"
#> [168] "ASPIRIN COMPONENT OF DUOCOVER"
#> [169] "ASPIRIN COMPONENT OF EXCEDRIN"
#> [170] "ASPIRIN COMPONENT OF FIORINAL"
#> [171] "ASPIRIN COMPONENT OF NORGESIC"
#> [172] "ASPIRIN COMPONENT OF PERCODAN"
#> [173] "ASPIRIN COMPONENT OF Q-GESIC"
#> [174] "ASPIRIN COMPONENT OF ROXIPRIN"
#> [175] "ASPIRIN COMPONENT OF VICOPRIN"
#> [176] "ASPIRIN COMPONENT OF YOSPRALA"
#> [177] "SYNALGOS-DC COMPONENT ASPIRIN"
#> [178] "component of Synirin"
#> [179] "ASPIRIN COMPONENT OF DUOPLAVIN"
#> [180] "ASPIRIN COMPONENT OF EQUAGESIC"
#> [181] "ASPIRIN COMPONENT OF INVAGESIC"
#> [182] "ASPIRIN COMPONENT OF LANORINAL"
#> [183] "ASPIRIN COMPONENT OF MICRAININ"
#> [184] "ASPIRIN COMPONENT OF ROBAXISAL"
#> [185] "MFCD00002430"
#> [186] "NSC406186"
#> [187] "component of Zactirin"
#> [188] "MEPRO-ASPIRIN COMPONENT ASPIRIN"
#> [189] "PERCODAN-DEMI COMPONENT ASPIRIN"
#> [190] "PRAVIGARD PAC COMPONENT ASPIRIN"
#> [191] "SOMA COMPOUND COMPONENT ASPIRIN"
#> [192] "ASPIRIN COMPONENT OF ORPHENGESIC"
#> [193] "component of Coricidin"
#> [194] "component of Persistin"
#> [195] "component of Robaxisal"
#> [196] "o-Acetoxybenzoate"
#> [197] "ASPIRIN COMPONENT OF SYNALGOS-DC"
#> [198] "DARVON COMPOUND COMPONENT ASPIRIN"
#> [199] "INVAGESIC FORTE COMPONENT ASPIRIN"
#> [200] "TALWIN COMPOUND COMPONENT ASPIRIN"
#> [201] "NCGC00015067-04"
#> [202] "Acetysal"
#> [203] "ACIDUM ACETYLSALICYLICUM (WHO-IP)"
#> [204] "ASPIRIN COMPONENT OF MEPRO-ASPIRIN"
#> [205] "ASPIRIN COMPONENT OF PERCODAN-DEMI"
#> [206] "ASPIRIN COMPONENT OF PRAVIGARD PAC"
#> [207] "ASPIRIN COMPONENT OF SOMA COMPOUND"
#> [208] "Istopirin"
#> [209] "Magnecyl"
#> [210] "Medisyl"
#> [211] "Polopirin"
#> [212] "ORPHENGESIC FORTE COMPONENT ASPIRIN"
#> [213] "Ronal"
#> [214] "ASPIRIN COMPONENT OF DARVON COMPOUND"
#> [215] "ASPIRIN COMPONENT OF INVAGESIC FORTE"
#> [216] "ASPIRIN COMPONENT OF TALWIN COMPOUND"
#> [217] "ASPIRIN (MART.)"
#> [218] "ASPIRIN [MART.]"
#> [219] "Bayer Buffered"
#> [220] "ASPIRIN COMPONENT OF ORPHENGESIC FORTE"
#> [221] "Aspro Clear"
#> [222] "component of Ascodeen-30"
#> [223] "ASPIRIN (USP-RS)"
#> [224] "ASPIRIN [USP-RS]"
#> [225] "WLN: QVR BOV1"
#> [226] "aspirin (acetylsalicylic acid)"
#> [227] "AcetylsalicylicAcid"
#> [228] "Aspirina 03"
#> [229] "Acetylsalycilic acid"
#> [230] "acetyl salicylic acid"
#> [231] "ASPIRIN (USP MONOGRAPH)"
#> [232] "ASPIRIN [USP MONOGRAPH]"
#> [233] "component of Darvon with A.S.A"
#> [234] "Bayer Aspirin 8 Hour"
#> [235] "Asaphen"
#> [236] "Aspalon"
#> [237] "Asprin"
#> [238] "Bayer Children's Aspirin"
#> [239] "Nu-seals"
#> [240] "component of St. Joseph Cold Tablets"
#> [241] "Aspir-Mox"
#> [242] "Durlaza ER"
#> [243] "Acetylsalicylsaure [German]"
#> [244] "CAS-50-78-2"
#> [245] "Acetoxybenzoic acid"
#> [246] "Acetysalicylic acid"
#> [247] "AIN"
#> [248] "SMR000059138"
#> [249] "Ascoden-30"
#> [250] "CCRIS 3243"
#> [251] "HSDB 652"
#> [252] "Acide acetylsalicylique [French]"
#> [253] "Acido acetilsalicilico [Italian]"
#> [254] "Kyselina acetylsalicylova [Czech]"
#> [255] "Acido O-acetil-benzoico [Italian]"
#> [256] "SR-01000075668"
#> [257] "Kyselina 2-acetoxybenzoova [Czech]"
#> [258] "EINECS 200-064-1"
#> [259] "NSC 27223"
#> [260] "Aspirin [USP:BAN:JAN]"
#> [261] "Bayer Enteric 325 mg Regular Strength"
#> [262] "BRN 0779271"
#> [263] "vetality"
#> [264] "Bay E4465"
#> [265] "UNII-R16CO5Y76E"
#> [266] "Bayer Enteric 81 mg Adult Low Strength"
#> [267] "Cardioaspirina"
#> [268] "Acetyonyl"
#> [269] "Angettes"
#> [270] "Asacard"
#> [271] "Ascolong"
#> [272] "Aspirina"
#> [273] "AspirinChewable"
#> [274] "Bayer Enteric 500 mg Arthritis Strength"
#> [275] "Cardiprin"
#> [276] "Claragine"
#> [277] "Colsprin"
#> [278] "Encaprin"
#> [279] "Fasprin"
#> [280] "Medpurine"
#> [281] "Miniasal"
#> [282] "Salospir"
#> [283] "Acesan"
#> [284] "careone aspirin"
#> [285] "Toldex"
#> [286] "Aramark Aspirin"
#> [287] "Aspirin Powder"
#> [288] "Aspirin Regimen"
#> [289] "AspirinEC"
#> [290] "Canine Aspirin"
#> [291] "Coated Aspirin"
#> [292] "Enteric Aspirin"
#> [293] "Equate Aspirin"
#> [294] "Leader Aspirin"
#> [295] "Rapidol Aspirin"
#> [296] "Rexall Aspirin"
#> [297] "Sunmark Aspirin"
#> [298] "Topcare Aspirin"
#> [299] "AI3-02956"
#> [300] "Aspirin Bolus"
#> [301] "Aspirin Nsaid"
#> [302] "Bayer Aspirin"
#> [303] "Rugby Aspirin"
#> [304] "Aspi-cor"
#> [305] "Buffered Aspirin"
#> [306] "Chewable Aspirin"
#> [307] "Equaline Aspirin"
#> [308] "Geritrex Aspirin"
#> [309] "McKesson Aspirin"
#> [310] "AspirinNSAID"
#> [311] "Azetylsalizylsaure"
#> [312] "Aspirin EC"
#> [313] "aspirinpain relief"
#> [314] "Childrens Aspirin"
#> [315] "Unishield Aspirin"
#> [316] "ASA Empirin"
#> [317] "1oxr"
#> [318] "2-Acetoxybenzoate"
#> [319] "Aspirin 5 Grain"
#> [320] "Care One Aspirin"
#> [321] "Bufferin Arthritis"
#> [322] "ULINE Aspirin"
#> [323] "CAREALL Aspirin"
#> [324] "MooreBrand Aspirin"
#> [325] "Aspica (Aspirin)"
#> [326] "Aspirin 81mg"
#> [327] "Dg Health Aspirin"
#> [328] "Medi-first Aspirin"
#> [329] "Basic Care Aspirin"
#> [330] "caring mill aspirin"
#> [331] "Dr Pausins Aspirin"
#> [332] "Good Sense Aspirin"
#> [333] "rugby adult aspirin"
#> [334] "Aspirin 325mg"
#> [335] "Aspirin 81"
#> [336] "Aspirin 81 mg"
#> [337] "Aspirin,(S)"
#> [338] "Up and Up Aspirin"
#> [339] "Aspalon (JAN)"
#> [340] "Durlaza (TN)"
#> [341] "Easprin (TN)"
#> [342] "Health Mart Aspirin"
#> [343] "MBR Aspirin Powder"
#> [344] "Pain Relief Aspirin"
#> [345] "Solves-aspirinCherry"
#> [346] "Aspirin 325 mg"
#> [347] "Aspirin Pain reliver"
#> [348] "Tri-buffered Aspirin"
#> [349] "acetyl-salicylic acid"
#> [350] "Aspirin 325"
#> [351] "Aspirin 50 CT"
#> [352] "AspirinEnteric Coated"
#> [353] "ASPRISOL"
#> [354] "Crane Safety Aspirin"
#> [355] "equate aspirinchewable"
#> [356] "Health Sense Ecpirin"
#> [357] "Henry Schein Aspirin"
#> [358] "sunmark adult aspirin"
#> [359] "Travel Savvy Aspirin"
#> [360] "VAZALORE"
#> [361] "ASPIRINLow Strength"
#> [362] "acetyl salicyclic acid"
#> [363] "Adult Aspirin Regimen"
#> [364] "Aspirin Bolus-240"
#> [365] "AspirinDelayed Release"
#> [366] "Bayer Aspirin Regimen"
#> [367] "Bayer Genuine Aspirin"
#> [368] "Direct Safety Aspirin"
#> [369] "Moore Medical Aspirin"
#> [370] "o-(Acetyloxy)benzoate"
#> [371] "Rapid Comfort Aspirin"
#> [372] "Safety Coated Aspirin"
#> [373] "signature care aspirin"
#> [374] "Aspirinregular strength"
#> [375] "ASSURED ASPIRIN"
#> [376] "Percodan (Salt/Mix)"
#> [377] "Adult Chewable Aspirin"
#> [378] "Biovanta Double Action"
#> [379] "Enteric Coated Aspirin"
#> [380] "Extra Strength Aspirin"
#> [381] "ADVANCED ASPIRIN"
#> [382] "Ascriptin (Salt/Mix)"
#> [383] "Micrainin (Salt/Mix)"
#> [384] "VALUMEDS ASPIRIN"
#> [385] "2-acetoxy benzoic acid"
#> [386] "Aspirin tablet 325mg"
#> [387] "Chewable Aspirin 81mg"
#> [388] "Dye-Free Aspirin 81"
#> [389] "Family Wellness Aspirin"
#> [390] "Physicians Care Aspirin"
#> [391] "RHODINE NC RP"
#> [392] "Signature Care Aspririn"
#> [393] "Spectrum_001245"
#> [394] "2-Acetylsalicyclic acid"
#> [395] "First Aid Only Aspirin"
#> [396] "Acide acetyl salicylique"
#> [397] "ASPIRIN [VANDF]"
#> [398] "Medique at Home Aspirin"
#> [399] "ASPIRIN [HSDB]"
#> [400] "Aspirin Regular Strength"
#> [401] "Ecotrin Regular Strength"
#> [402] "Medi-First Plus Aspirin"
#> [403] "Medique Products Aspirin"
#> [404] "Regular Strength Aspirin"
#> [405] "Salicylic acid, acetyl-"
#> [406] "ASPIRIN [JAN]"
#> [407] "Bayer PlusExtra Strength"
#> [408] "Circle K Aspirin 325"
#> [409] "Pharbest Aspirin 325mg"
#> [410] "ASPIRIN [MI]"
#> [411] "CHEMBL25"
#> [412] "health mart adult aspirin"
#> [413] "Spectrum2_001899"
#> [414] "Spectrum3_001295"
#> [415] "Spectrum4_000099"
#> [416] "Spectrum5_000740"
#> [417] "Aspirin (JP17/USP)"
#> [418] "Lopac-A-5376"
#> [419] "Salycylacetylsalicylic acid"
#> [420] "ASPIRIN480"
#> [421] "BAYER 500 mg"
#> [422] "Chronic Pain/Fever Relief"
#> [423] "CARDIASPIRIN PROTECT"
#> [424] "NobleAid PAIN RELIEVER"
#> [425] "Berkley and Jensen Aspirin"
#> [426] "Epitope ID:114151"
#> [427] "Percodan Demi (Salt/Mix)"
#> [428] "Soma Compound (Salt/Mix)"
#> [429] "EC 200-064-1"
#> [430] "Acetylsalicylic acid, 99%"
#> [431] "ASPIRINEXTRA STRENGTH"
#> [432] "cid_2244"
#> [433] "Pravigard PAC (Salt/Mix)"
#> [434] "SCHEMBL1353"
#> [435] "Up and Up Chewable Aspirin"
#> [436] "ASPIRIN BOLUS-480"
#> [437] "AspirinEnteric Safety Coated"
#> [438] "AspirinEnteric Safety-Coated"
#> [439] "Regular Strength Aspirin EC"
#> [440] "2-(Acetyloxy)-benzoic acid"
#> [441] "Bay-e-4465"
#> [442] "Plus PharmaNSAID 325 mg"
#> [443] "365 Everyday Value Aspirin"
#> [444] "Alka-Seltzer Original Flavor"
#> [445] "Aspirin 81mg Enteric coated"
#> [446] "AspirinLow Strength, Enteric"
#> [447] "Critical Care Aspirin To Go"
#> [448] "Lopac0_000038"
#> [449] "ASPIRIN 325 MG EC"
#> [450] "KBioGR_000398"
#> [451] "KBioGR_002271"
#> [452] "KBioSS_001725"
#> [453] "KBioSS_002272"
#> [454] "4-10-00-00138 (Beilstein Handbook Reference)"
#> [455] "MLS001055329"
#> [456] "MLS001066332"
#> [457] "MLS001336045"
#> [458] "MLS001336046"
#> [459] "ASPIRIN [ORANGE BOOK]"
#> [460] "BAYER Aspirin Extra Strength"
#> [461] "BIDD:GT0118"
#> [462] "DivK1c_000555"
#> [463] "Lil Drug Store Aspirin 325"
#> [464] "SPECTRUM1500130"
#> [465] "Aspirin 81 mg Enteric Coated"
#> [466] "Bayer Aspirin Regimen Chewable"
#> [467] "Bayer Chewable-Aspirin Regimen"
#> [468] "Good Neighbor Pharmacy Aspirin"
#> [469] "Rapidol Aspirin Display 2x25"
#> [470] "SPBio_001838"
#> [471] "Acetylsalicylic acid, >=99%"
#> [472] "Buffered AspirinFor Small Dogs"
#> [473] "GTPL4139"
#> [474] "O-Acetylsalicylic acid; Aspirin"
#> [475] "MBR Aspirin Bolus 240 Grains"
#> [476] "BDBM22360"
#> [477] "HMS501L17"
#> [478] "KBio1_000555"
#> [479] "KBio2_001725"
#> [480] "KBio2_002271"
#> [481] "KBio2_004293"
#> [482] "KBio2_004839"
#> [483] "KBio2_006861"
#> [484] "KBio2_007407"
#> [485] "KBio3_002149"
#> [486] "KBio3_002751"
#> [487] "Empirin with Codeine (Salt/Mix)"
#> [488] "Pharbest Regular Strength Aspirin"
#> [489] "Value PharmaAspirin Pain Reliever"
#> [490] "Acetylsalicylic acid, >=99.0%"
#> [491] "cMAP_000006"
#> [492] "component of Zactirin (Salt/Mix)"
#> [493] "First Aid Direct Chewable Aspirin"
#> [494] "NINDS_000555"
#> [495] "ASPIRIN Analgesic and Antipyretic"
#> [496] "HMS1920E13"
#> [497] "HMS2090G03"
#> [498] "HMS2091K13"
#> [499] "HMS2233L18"
#> [500] "HMS3260G17"
#> [501] "HMS3372N15"
#> [502] "HMS3656N14"
#> [503] "HMS3715P19"
#> [504] "HMS3866L03"
#> [505] "HMS3885G03"
#> [506] "Pharmakon1600-01500130"
#> [507] "ACETYLSALICYLIC ACID [INCI]"
#> [508] "Bayer Aspirin Regimenenteric coated"
#> [509] "BCP21790"
#> [510] "STR01551"
#> [511] "ACETYLSALICYLIC ACID; ASPIRIN"
#> [512] "BAYER AspirinExtra Strength Caplets"
#> [513] "Tox21_110076"
#> [514] "Tox21_202117"
#> [515] "Tox21_300146"
#> [516] "Tox21_500038"
#> [517] "Buffered aspirin, effervescent tablet"
#> [518] "CCG-39490"
#> [519] "HY-14654R"
#> [520] "NSC755899"
#> [521] "s3017"
#> [522] "ACETYLSALICYLIC ACID [WHO-DD]"
#> [523] "Bufferin Regular Strength Pain Relief"
#> [524] "enteric coated aspirinRegular Strength"
#> [525] "AKOS000118884"
#> [526] "Aspirin Enteric Coated Tablets 81 mg"
#> [527] "component of Ascodeen-30 (Salt/Mix)"
#> [528] "Tox21_110076_1"
#> [529] "ACETYLSALICYLIC ACID [EMA EPAR]"
#> [530] "ACETYLSALICYLICUM ACIDUM [HPUS]"
#> [531] "Aspirin 81 mg Delayed Release Tablets"
#> [532] "CS-2001"
#> [533] "DB00945"
#> [534] "LP00038"
#> [535] "NSC-755899"
#> [536] "PL-2200"
#> [537] "SDCCGSBI-0050027.P005"
#> [538] "Value PharmaPain RelieverExtra Strength"
#> [539] "AspirinEnteric Coated, Regular Strength"
#> [540] "BAY-1019036"
#> [541] "IDI1_000555"
#> [542] "Regular Strength Enteric Coated Aspirin"
#> [543] "ACETYLSALICYLIC ACID [GREEN BOOK]"
#> [544] "Acetylsalicylic acid, analytical standard"
#> [545] "Aspirin Delayed Release Tablets, 81 mg"
#> [546] "Buffered AspirinFor Medium to Large Dogs"
#> [547] "Coraspirin 81 mg Enteric Coasted Tablet"
#> [548] "NCGC00015067-01"
#> [549] "NCGC00015067-02"
#> [550] "NCGC00015067-03"
#> [551] "NCGC00015067-05"
#> [552] "NCGC00015067-06"
#> [553] "NCGC00015067-07"
#> [554] "NCGC00015067-08"
#> [555] "NCGC00015067-09"
#> [556] "NCGC00015067-10"
#> [557] "NCGC00015067-11"
#> [558] "NCGC00015067-12"
#> [559] "NCGC00015067-13"
#> [560] "NCGC00015067-14"
#> [561] "NCGC00015067-24"
#> [562] "NCGC00015067-26"
#> [563] "NCGC00090977-01"
#> [564] "NCGC00090977-02"
#> [565] "NCGC00090977-03"
#> [566] "NCGC00090977-04"
#> [567] "NCGC00090977-05"
#> [568] "NCGC00090977-06"
#> [569] "NCGC00090977-07"
#> [570] "NCGC00254034-01"
#> [571] "NCGC00259666-01"
#> [572] "NCGC00260723-01"
#> [573] "Aspirin, meets USP testing specifications"
#> [574] "HY-14654"
#> [575] "NCI60_002222"
#> [576] "ACETYLSALICYLIC ACID [EP MONOGRAPH]"
#> [577] "Aspirin 81mg Enteric coatedDelayed Release"
#> [578] "Cardioaspirin 81 mg Enteric Coated Tablet"
#> [579] "SBI-0050027.P004"
#> [580] "UNM-0000306102"
#> [581] "component of Darvon with A.S.A (Salt/Mix)"
#> [582] "CS-0694916"
#> [583] "EU-0100038"
#> [584] "FT-0655181"
#> [585] "FT-0661360"
#> [586] "SW199665-2"
#> [587] "CARISOPRODOL COMPOUND COMPONENT ASPIRIN"
#> [588] "EN300-19606"
#> [589] "A 5376"
#> [590] "Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile"
#> [591] "C01405"
#> [592] "D00109"
#> [593] "E80792"
#> [594] "Q18216"
#> [595] "Safety Coated Aspirin 325 mg Regular Strength"
#> [596] "AB00051918-08"
#> [597] "AB00051918_09"
#> [598] "AB00051918_10"
#> [599] "ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND"
#> [600] "Arthritis Pain Formula Maximum Strength (Salt/Mix)"
#> [601] "Health Mart Regular Strength Enteric Coated Aspirin"
#> [602] "Natural Aspirin plus Tart Cherry Dietary Supplement"
#> [603] "SR-01000075668-1"
#> [604] "SR-01000075668-4"
#> [605] "SR-01000075668-6"
#> [606] "Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%"
#> [607] "Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen"
#> [608] "Aspirin, British Pharmacopoeia (BP) Reference Standard"
#> [609] "CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN"
#> [610] "F2191-0068"
#> [611] "Natural Aspirin plus Immune Supporting Dietary Supplement"
#> [612] "Natural Aspirin plus Lemon and Honey Dietary Supplement"
#> [613] "Z104474430"
#> [614] "ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID"
#> [615] "Aspirin, United States Pharmacopeia (USP) Reference Standard"
#> [616] "D41527A7-A9EB-472D-A7FC-312821130549"
#> [617] "Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard"
#> [618] "Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%"
#> [619] "Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard"
#> [620] "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12"
#> [621] "11126-35-5"
#> [622] "Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material"This query will return a list of synonyms associated with Aspirin,
demonstrating the flexibility and power of the get_json
function in accessing a wide range of data from PubChem.
3.2. get_aids
Overview
The get_aids function in the PubChemR
package is designed to retrieve Assay IDs (AIDs) from the PubChem
database. It is useful for accessing detailed assay data related to
specific compounds or substances, which is crucial in fields like
pharmacology, biochemistry, and molecular biology.
Functionality
This function queries the PubChem database to obtain AIDs based on the provided identifier. It can return the results either as a tibble (data frame) or as a list, depending on the user’s preference.
Parameters
-
identifier: A vector of identifiers, which can be integers (e.g., cid, sid, aid) or strings (e.g., source, inchikey, formula). Single identifier strings like name, smiles, xref are also supported in some cases. -
namespace: Specifies the namespace for the query, determining the type of identifier provided. -
domain: Specifies the domain of the query, with possible values including ‘substance’, ‘compound’,‘assay’, etc. -
searchtype: Specifies the type of search to be performed, with options like ‘substructure’, ‘superstructure’, ‘similarity’, ‘identity’, etc. -
as_data_frame: A logical value indicating whether to return the results as a tibble. Default is TRUE. options: Additional arguments passed to the get_json function.
Usage Example
# Retrieve AIDs by CID
aids_result <- get_aids(
identifier = "2244",
namespace = "cid"
)
aids_result
#> # A tibble: 3,033 × 2
#> CID AID
#> <dbl> <dbl>
#> 1 2244 1
#> 2 2244 3
#> 3 2244 9
#> 4 2244 15
#> 5 2244 19
#> 6 2244 21
#> 7 2244 23
#> 8 2244 25
#> 9 2244 29
#> 10 2244 31
#> # ℹ 3,023 more rows
# Retrieve AIDs by name
aids_result_name <- get_aids(
identifier = "aspirin",
namespace = "name"
)
aids_result_name
#> # A tibble: 3,033 × 3
#> Compound CID AID
#> <chr> <dbl> <dbl>
#> 1 aspirin 2244 1
#> 2 aspirin 2244 3
#> 3 aspirin 2244 9
#> 4 aspirin 2244 15
#> 5 aspirin 2244 19
#> 6 aspirin 2244 21
#> 7 aspirin 2244 23
#> 8 aspirin 2244 25
#> 9 aspirin 2244 29
#> 10 aspirin 2244 31
#> # ℹ 3,023 more rows3.3. get_cids
Overview
get_cids is a function in the PubChemR
package designed to retrieve Compound IDs (CIDs) from the PubChem
database. This function is particularly useful for users who need to
obtain the unique identifiers assigned to chemical substances within
PubChem.
Functionality
The function queries the PubChem database using various identifiers such as names, formulas, or other chemical identifiers. It then extracts the corresponding CIDs and returns them in a structured format.
Parameters
-
identifier: A vector of identifiers for which CIDs are to be retrieved. These can be integers (e.g., cid, sid, aid) or strings (e.g., name, smiles, inchikey). -
namespace: Specifies the type of identifier provided. It can be ‘cid’, ‘name’, ‘smiles’, ‘inchi’, etc. domain: The domain of the query, typically ‘compound’. -
searchtype: The type of search to be performed, such as ‘substructure’ or ‘similarity’. -
options: Additional arguments passed to the internal get_json function.
Usage Example
# Retrieve CIDs for a given compound name
cids <- get_cids(
identifier = "aspirin",
namespace = "name"
)
# Display the retrieved CIDs
cids
#> # A tibble: 1 × 2
#> Identifier CID
#> <chr> <chr>
#> 1 aspirin 2244Practical Applications
get_cids can be used in various scenarios, such as:
- Identifying the CIDs of compounds for further research or database querying.
- Integrating with other
PubChemRfunctions to retrieve detailed information about specific compounds. - Automating the process of gathering compound identifiers for large datasets.
Advanced Usage
For more advanced applications, get_cids can be combined
with other functions to create comprehensive workflows. For example,
after retrieving CIDs, one might use these identifiers to fetch detailed
compound properties or related biological assay data.
# Retrieve CIDs for multiple compounds
compounds <- c("Aspirin", "Caffeine")
cids_list <- lapply(compounds, function(compound) {
get_cids(identifier = compound, namespace = "name")
})
# Use the retrieved CIDs to fetch additional data
for (cids in cids_list) {
for (cid in cids$CID) {
properties <- get_properties("MolecularWeight", cid)
print(properties)
}
}
#> [[1]]
#> [[1]]$CID
#> [1] 2244
#>
#> [[1]]$MolecularWeight
#> [1] "180.16"
#>
#>
#> [[1]]
#> [[1]]$CID
#> [1] 2519
#>
#> [[1]]$MolecularWeight
#> [1] "194.19"In this advanced example, get_cids is used to fetch CIDs for multiple compounds, and then these CIDs are used to retrieve molecular weights for each compound. This approach is useful in studies where comparative analysis of different compounds is required.
3.4. get_sids
Overview
get_sids is a function in the PubChemR
package that retrieves Substance IDs (SIDs) from the PubChem database.
This function is essential for users who need to identify unique
identifiers assigned to specific chemical substances or mixtures in
PubChem.
Functionality
The function queries PubChem using various identifiers and extracts the corresponding SIDs. It is capable of handling multiple identifiers and returns a structured tibble (data frame) containing the SIDs along with the original identifiers.
Parameters
-
identifier: A vector specifying the identifiers for which SIDs are to be retrieved. These can be numeric or character vectors. -
namespace: Specifies the type of identifier provided, with ‘cid’ as the default. -
domain: The domain of the query, typically ‘compound’. -
searchtype: Specifies the type of search to be performed, if applicable. -
options: Additional arguments passed to the internal get_json function.
Usage Example
# Retrieve SIDs for a given compound name
sids <- get_sids(
identifier = "aspirin",
namespace = "name"
)
# Display the retrieved SIDs
sids
#> # A tibble: 386 × 3
#> Compound CID SID
#> <chr> <dbl> <dbl>
#> 1 aspirin 2244 4594
#> 2 aspirin 2244 87798
#> 3 aspirin 2244 476106
#> 4 aspirin 2244 602429
#> 5 aspirin 2244 829042
#> 6 aspirin 2244 832958
#> 7 aspirin 2244 840714
#> 8 aspirin 2244 3135921
#> 9 aspirin 2244 5261264
#> 10 aspirin 2244 7847177
#> # ℹ 376 more rowsPractical Applications
get_sids can be used in various scenarios, such as:
- Identifying the SIDs of substances for further research or database querying.
- Integrating with other PubChemR functions to retrieve detailed information about specific substances.
- Automating the process of gathering substance identifiers for large datasets.
3.5. get_assays
Overview
get_assays is a function in the PubChemR
package designed to retrieve biological assay data from the PubChem
database. This function is particularly useful for researchers and
scientists who need detailed information about various biological
assays.
Functionality
The function queries the PubChem database using specified identifiers and returns a comprehensive list of assay data. It can handle different types of identifiers and is capable of fetching detailed assay information, including experimental data, results, and methodologies.
Parameters
-
identifier: A vector specifying the assay identifiers for which data are to be retrieved. These can be positive integers (e.g., aid) or identifier strings (e.g., source, inchikey). -
namespace: Specifies the type of identifier provided, typically ‘aid’. -
operation: The operation to be performed on the input records, defaulting to NULL. -
searchtype: The type of search to be performed, defaulting to NULL. -
options: Additional parameters for the query, currently not affecting the results.
Usage Example
# Retrieve assay data for a specific AID
assay_data <- get_assays(
identifier = 1234,
namespace = "aid"
)
# Display the retrieved assay data
print(assay_data)
#> $`'1234'`
#> $`'1234'`[[1]]
#> $`'1234'`[[1]]$assay
#> $`'1234'`[[1]]$assay$descr
#> $`'1234'`[[1]]$assay$descr$aid
#> id version
#> 1234 1
#>
#> $`'1234'`[[1]]$assay$descr$aid_source
#> $`'1234'`[[1]]$assay$descr$aid_source$db
#> $`'1234'`[[1]]$assay$descr$aid_source$db$name
#> [1] "University of Pittsburgh Molecular Library Screening Center"
#>
#> $`'1234'`[[1]]$assay$descr$aid_source$db$source_id
#> str
#> "NIH Compound Library Profiling: Redox Cycling H2O2 Generation EC50 Confirmation"
#>
#>
#>
#> $`'1234'`[[1]]$assay$descr$name
#> [1] "NIH Compound Library Profiling: Compound and DTT Dependent Redox Cycling H2O2 Generation 10-point Concentration Response Confirmation Assay."
#>
#> $`'1234'`[[1]]$assay$descr$description
#> [1] "List of compounds to be tested: active compounds identified in the Redox Cycling H2O2 Generation primary screen AID 878, will be confirmed in 10-point concentration response assays."
#> [2] ""
#> [3] "Hydrogen peroxide (H2O2) can modulate (activate or inhibit) the activity of a variety of proteins including protein kinases, protein phosphatases, transcription factors, phospholipases, ion channels and G proteins. H2O2 is capable of oxidizing the cysteine residues of proteins that may be crucial for their catalytic and/or structural function. Many proteins, including a significant number of the targets screened by the MLSCN, contain an active site cysteine that is required for biological activity e.g. the protein tyrosine phosphatases, the cathepsin lysosomal proteases, the caspases (cysteine using, aspartic acid selective proteases), the ubiquitin-conjugating enzymes, and the peroxiredoxins. In biochemical assays for enzymes with active site cysteines, it is common practice to try to maintain the protein in its reduced and active form by including one of a variety of reducing agents in assay and/or enzyme storage buffers; dithiotreitol (DTT), tris(2-carboxyethyl)phosphine (TCEP), -mercaptoethanol (BME), glutathione (GSH) or cysteine (Cys). However, in the presence of oxygen at neutral to acidic pH DTT undergoes a chain oxidation reaction to produce H2O2, and furthermore a number of compounds have been demonstrated to generate H2O2 by a cyclic redox mechanism in the presence of reducing agents. "
#> [4] ""
#> [5] "H2O2 is a relatively mild oxidant that can oxidize the cysteine residues of proteins to cysteine sulfenic acid (Cys-SOH) or disulfide that can reduced back to cysteine by cellular thiol donors such as GSH, Grx and Trx . The pKa of sulfhydryl groups of most cysteine residues (Cys-SH) in proteins is ~ 8.5 and they do not react at physiologically significant rates with H2O2 unless the reaction is catalyzed. The cysteine thiolate anion (Cys-S-) is much more readily oxidized by H2O2 and for some signaling proteins, most notably the protein tyrosine phsophatases (PTPs), the cysteine has been clearly shown to be preferentially in a thiolate form. The 107 protein tyrosine phosphatases (PTPs) found in the human genome are defined by the active site sequence C(X)5R(S/T), with X being any amino acid, and they are critical regulators of mammalian cell proliferation, differentiation, and apoptosis. The active site cysteine of PTPs is required for catalytic activity and performs a nucleophilic attack on the phosphotyrosine residues of the substrate to form a covalent thiol-phosphate intermediate followed by hydrolysis and the release of the phosphate. Due to its unique environment and the invariant arginine, the pKa of PTP active site cysteines is unusually low (pKa 4.7-5.4) and exists as a thiolate anion (Cys-S-) at neutral pH, which enhances its catalytic function as a nucleophile but renders it susceptible to inactivation by H2O2. The specific and reversible oxidation and inactivation of PTPs by H2O2 has now been demonstrated for a number of PTPs involved in the regulation of key signaling pathways controlling normal physiological processes and disease progression; PTP1B, PTP, LAR, VHR, PTEN, SHP-2, Cdc25B, and MKP-3."
#> [6] ""
#> [7] "We have developed a simple 384-well homogeneous colorimetric assay to measure the generation H2O2 by compounds of the NIHs MLSCN small molecule library in the presence of DTT. It is anticipated that by profiling the full diversity MLSCN compound library in this assay we will identify compounds capable of generating H2O2 in the presence of reducing agents, and can annotate the PubChem database with this activity. Through a simple cross target query of the PubChem database, these data will alert investigators whether their active compounds have the potential to modulate the activity of their targets through the redox cycling generation of H2O2. For target proteins with cysteine residues crucial for their catalytic and/or structural function this will identify false actives that modulate activity through an indirect mechanism and would not be worth pursuing."
#>
#> $`'1234'`[[1]]$assay$descr$protocol
#> [1] "Assay Protocol for H2O2 Generation Assay"
#> [2] "The method is based on the H2O2 and horseradish peroxidase (HRP) mediated oxidation of phenol red that alters its absorbance at 610 nm after the pH has been adjusted to alkaline pH with NaOH (Pick & Keisari 1981)."
#> [3] ""
#> [4] "Materials: "
#> [5] "1. H2O2 30 % (w/w) Sigma Aldrich CAS 7722-84-1 (8.82M)"
#> [6] "2. Phenol Red Sigma Aldrich, catalog P-2417. Prepare stock in 1.0 mg/mL in DI H2O."
#> [7] "3. Horseradish peroxidase,catalog P2088-10KU. Prepare stock 2 mg/mL in Hanks Balanced Salt Solution (HBSS)"
#> [8] "4. Hanks Balanced Salt Solution (HBSS)."
#> [9] "5. DTT 200 mM stock. "
#> [10] "6. Stop reaction 1N NaOH."
#> [11] "7. Compounds in DMSO; typically 10 or 1 mM."
#> [12] "8. 384-well 120 uL Greiner clear bottom plates."
#> [13] ""
#> [14] "Protocol:"
#> [15] "1. Prepare 3X Phenol Red-HRP detection reagent in HBSS. "
#> [16] "For 10 mL: HBSS6.1 mL + Phenol Red 3.0 mL (Stock 1.0 mg/mL)+ HRP 900 uL(Stock 2 mg/mL)"
#> [17] "2. Prepare 2.4 mM DTT in HBSS (3X concentration for 0.8 mM final DTT concentration in a 60 uL reaction volume)"
#> [18] "For 10 mL: HBSS 9.88 mL + DTT 120 uL (stock 200 mM)"
#> [19] "3. Dilute compounds in HBSS to 3X desired concentration "
#> [20] "4. Prepare H2O2 Standard Curve: 100, 50, 25, 12.5, 6.25, 3.125, 1.5625 & 0 uM in HBSS final concentration in assay."
#> [21] "Add 10 uL 30% H2O2 to 10 mL HBSS (8.82 mM)"
#> [22] "Add 340 uL of 8.82 mM H2O2 to 9.660 mL HBSS (300 uM)"
#> [23] "Serially dilute 1:2 the 300 uM solution in HBSS to generate 150, 75, 37.5, 18.75, 9.375, 4.6875 & 0 uM standards."
#> [24] "5. Add 20 uL of HBSS to control and standard wells."
#> [25] "6. Transfer 20 uL of compounds to assay plate. "
#> [26] "7. Transfer 20 uL of 3 mM DTT solution in all wells containing compounds (Do not add DTT in controls or standards wells)."
#> [27] "8. Pre-incubate the compound and DTT at room temperature for 15 minutes."
#> [28] "9. Meanwhile, transfer 20 uL H2O2 standards to assay plate."
#> [29] "Max controls: 20 uL 300 uM H2O2 in HBSS (100 uM final H2O2). "
#> [30] "Min controls: 20 uL of HBSS (0 uM final H2O2)."
#> [31] "50% controls: 20 uL of 150 uM H2O2 in HBSS (50 uM final H2O2)."
#> [32] "10. Add 20 uL of 3X Phenol Red-HRP solution in HBSS. "
#> [33] "11. Add 10 uL of 1N NaOH stop solution and shake the plates on a shaking platform."
#> [34] "12. Read absorbance at 610 nm on the M5 Plate Reader."
#> [35] " "
#>
#> $`'1234'`[[1]]$assay$descr$comment
#> [1] "List of compounds to be tested: active compounds identified in the Redox Cycling H2O2 Generation primary screen AID 878, will be confirmed in 10-point concentration response assays."
#> [2] ""
#> [3] "PMLSC H2O2 Assay EC50 Scoring System:"
#> [4] ""
#> [5] "PUBCHEM_ACTIVITY_OUTCOME"
#> [6] ""
#> [7] "1 - Substance is considered inactive when the EC50 is > 50 uM"
#> [8] "2 - Substance is considered active when the EC50 is < 50 uM"
#> [9] "3 - Substance activity outcome is inconclusive"
#> [10] ""
#> [11] "PUBCHEM_ACTIVITY_SCORE"
#> [12] ""
#> [13] "40 - Compounds that in the presence of DTT failed to produce detectable levels of H2O2 in a 10-pt dose response assay with an EC50 > 50 uM "
#> [14] ""
#> [15] "50 - Compounds that in the presence of DTT were active in the H2O2 generation 10-pt dose response assay with an EC50 in the 20 to 50 uM range"
#> [16] ""
#> [17] "60 - Compounds that in the presence of DTT were active in the H2O2 generation 10-pt dose response assay with an EC50 in the 10 to 20 uM range"
#> [18] ""
#> [19] "70 - Compounds that in the presence of DTT were active in the H2O2 generation 10-pt dose response assay with an EC50 in the 1 to 10 uM range"
#> [20] ""
#> [21] "80 - Compounds that in the presence of DTT were active in the H2O2 generation 10-pt dose response assay with an EC50 < 1 uM"
#> [22] ""
#> [23] "Data Analysis:"
#> [24] ""
#> [25] "Compounds will be tested in singlicate 10-point dose response assays, typically at a maximum concentration of 50uM final (1% DMSO). Compounds will be diluted to 150 uM in dH2O (3% DMSO final) and serially diluted in dH2O + 3% DMSO to provide the desired concentration range. 20uL of the compound dilutions will be transferred to a total of 60 uL assay volume (3-fold dilution)"
#> [26] ""
#> [27] "An ActivityBase template has been written that will automatically calculate % activation together with plate control Signal to Noise and Z-factors for secondary dose response data. These data will be used to perform quality control (QC) and either pass or fail plates. For data from plates that pass QC, EC50#s will be calculated using the four parameter logistic model, also called the Sigmoidal Dose-Response Model. One form of the equation is: "
#> [28] "y = (A+((B-A)/(1+((x/C)^D))))"
#> [29] "where y is the percent activation and x is the corresponding concentration. The fitted C parameter is the EC50, and is defined as the concentration giving a response half way between the fitted top and bottom of the curve. The fitted D parameter is called the Slope. The A and B parameters are locked. A is assigned to be 0 and B is 100. Also reported are the R2 and Hill slope values. The R2 value is the square of the linear correlation coefficient for a given fit cell. It will return a value between 0 and 1.00 as the correlation coefficient only returns values between -1.00 and 1.00. The Hill slope value or slope value quantifies the steepness of the curve; a dose response curve with a standard slope has a Hill slope of 1.0"
#> [30] ""
#> [31] "Definition of Hit Criteria: It is anticipated that all HTS actives will be confirmed in 10-pt EC50 concentration response curves. Actives confirmed as concentration dependent redox cycling H2O2 generators will be further evaluated and should exhibit: "
#> [32] "EC50 < 50 uM"
#> [33] "Structural confirmation by LCMS."
#> [34] " "
#> [35] "Secondary assay testing paradigm:"
#> [36] "Compounds confirmed as concentration dependent redox cycling generators of H2O2 in the presence of DTT will be tested in a concentration response assays with four alternate reducing agents; TCEP, beta-mercaptoethanol, glutathione and L-cysteine."
#>
#> $`'1234'`[[1]]$assay$descr$xref
#> $`'1234'`[[1]]$assay$descr$xref[[1]]
#> $`'1234'`[[1]]$assay$descr$xref[[1]]$xref
#> dburl
#> "http://pmlsc.pitt.edu/"
#>
#> $`'1234'`[[1]]$assay$descr$xref[[1]]$comment
#> [1] "University of Pittsburgh Molecular Library Screening Center (PMLSC) Website"
#>
#>
#> $`'1234'`[[1]]$assay$descr$xref[[2]]
#> $`'1234'`[[1]]$assay$descr$xref[[2]]$xref
#> pmid
#> 14711389
#>
#> $`'1234'`[[1]]$assay$descr$xref[[2]]$comment
#> [1] "Improved statistical methods for hit selection in high-throughput screening.J Biomol Screen. 2003 Dec;8(6):634-47."
#>
#>
#> $`'1234'`[[1]]$assay$descr$xref[[3]]
#> $`'1234'`[[1]]$assay$descr$xref[[3]]$xref
#> aid
#> 878
#>
#> $`'1234'`[[1]]$assay$descr$xref[[3]]$comment
#> [1] "NIH Compound Library Profiling: Compound and DTT Dependent Redox Cycling H2O2 Generation Primary Screen AID 878; Compounds tested at 10 uM and DTT at 0.8 mM."
#>
#>
#>
#> $`'1234'`[[1]]$assay$descr$results
#> $`'1234'`[[1]]$assay$descr$results[[1]]
#> $`'1234'`[[1]]$assay$descr$results[[1]]$tid
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[1]]$name
#> [1] "Qualifier"
#>
#> $`'1234'`[[1]]$assay$descr$results[[1]]$description
#> [1] "this qualifier is intended to be interpreted with the next TID called \"DR EC50 uM\". If qualifier is \"=\" than \"DR EC50 uM\" equals to the value in that column, if qualifier is \">\" than \"DR EC50 uM\" is bigger than that value"
#>
#> $`'1234'`[[1]]$assay$descr$results[[1]]$type
#> [1] 4
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[2]]
#> $`'1234'`[[1]]$assay$descr$results[[2]]$tid
#> [1] 2
#>
#> $`'1234'`[[1]]$assay$descr$results[[2]]$name
#> [1] "DR EC50 uM"
#>
#> $`'1234'`[[1]]$assay$descr$results[[2]]$description
#> [1] "EC50 determined from a 10-point concentration response assay"
#> [2] " "
#>
#> $`'1234'`[[1]]$assay$descr$results[[2]]$type
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[2]]$unit
#> [1] 5
#>
#> $`'1234'`[[1]]$assay$descr$results[[2]]$ac
#> [1] TRUE
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[3]]
#> $`'1234'`[[1]]$assay$descr$results[[3]]$tid
#> [1] 3
#>
#> $`'1234'`[[1]]$assay$descr$results[[3]]$name
#> [1] "DR EC50 R2"
#>
#> $`'1234'`[[1]]$assay$descr$results[[3]]$description
#> [1] "R2 value, the square of the linear correlation coefficient for a given fit cell"
#>
#> $`'1234'`[[1]]$assay$descr$results[[3]]$type
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[3]]$unit
#> [1] 254
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[4]]
#> $`'1234'`[[1]]$assay$descr$results[[4]]$tid
#> [1] 4
#>
#> $`'1234'`[[1]]$assay$descr$results[[4]]$name
#> [1] "DR EC50 Hill Slope"
#>
#> $`'1234'`[[1]]$assay$descr$results[[4]]$description
#> [1] "Hill slope value or slope value quantifies the steepness of the curve; a dose response curve with a standard slope has a Hill slope of 1.0 "
#>
#> $`'1234'`[[1]]$assay$descr$results[[4]]$type
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[4]]$unit
#> [1] 254
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[5]]
#> $`'1234'`[[1]]$assay$descr$results[[5]]$tid
#> [1] 5
#>
#> $`'1234'`[[1]]$assay$descr$results[[5]]$name
#> [1] "DR % Activation at 50 uM"
#>
#> $`'1234'`[[1]]$assay$descr$results[[5]]$description
#> [1] "Dose response (n=1) % activation of the assay at 50 uM compound calculated from the mean max and min plate controls"
#>
#> $`'1234'`[[1]]$assay$descr$results[[5]]$type
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[5]]$unit
#> [1] 15
#>
#> $`'1234'`[[1]]$assay$descr$results[[5]]$tc
#> concentration unit
#> 50 5
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[6]]
#> $`'1234'`[[1]]$assay$descr$results[[6]]$tid
#> [1] 6
#>
#> $`'1234'`[[1]]$assay$descr$results[[6]]$name
#> [1] "DR Plate Mean max signal"
#>
#> $`'1234'`[[1]]$assay$descr$results[[6]]$description
#> [1] "Dose response plate Mean maximum assay signal window plate controls n=32"
#>
#> $`'1234'`[[1]]$assay$descr$results[[6]]$type
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[6]]$unit
#> [1] 254
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[7]]
#> $`'1234'`[[1]]$assay$descr$results[[7]]$tid
#> [1] 7
#>
#> $`'1234'`[[1]]$assay$descr$results[[7]]$name
#> [1] "DR Plate Mean min signal"
#>
#> $`'1234'`[[1]]$assay$descr$results[[7]]$description
#> [1] "Dose response plate Mean minimum assay signal window plate controls n=24"
#>
#> $`'1234'`[[1]]$assay$descr$results[[7]]$type
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[7]]$unit
#> [1] 254
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[8]]
#> $`'1234'`[[1]]$assay$descr$results[[8]]$tid
#> [1] 8
#>
#> $`'1234'`[[1]]$assay$descr$results[[8]]$name
#> [1] "DR plate Z'-factor"
#>
#> $`'1234'`[[1]]$assay$descr$results[[8]]$description
#> [1] "Dose response plate Z'-factor calculated from the maximum and mimimum assay signal window plate controls"
#>
#> $`'1234'`[[1]]$assay$descr$results[[8]]$type
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$results[[8]]$unit
#> [1] 254
#>
#>
#> $`'1234'`[[1]]$assay$descr$results[[9]]
#> $`'1234'`[[1]]$assay$descr$results[[9]]$tid
#> [1] 9
#>
#> $`'1234'`[[1]]$assay$descr$results[[9]]$name
#> [1] "DR Assay Date"
#>
#> $`'1234'`[[1]]$assay$descr$results[[9]]$description
#> [1] "Date the dose response assay was performed"
#>
#> $`'1234'`[[1]]$assay$descr$results[[9]]$type
#> [1] 4
#>
#>
#>
#> $`'1234'`[[1]]$assay$descr$revision
#> [1] 1
#>
#> $`'1234'`[[1]]$assay$descr$activity_outcome_method
#> [1] 2
#>
#> $`'1234'`[[1]]$assay$descr$project_category
#> [1] 1Practical Applications
get_assays can be utilized in various research contexts, such as:
- Identifying specific assay data for further analysis or reporting.
- Integrating assay information into larger datasets for comprehensive studies.
- Automating the retrieval of assay data for high-throughput screening results.
3.6. get_compounds
Overview
get_compounds is a function in the PubChemR
package that facilitates the retrieval of detailed compound data from
the PubChem database. This function is particularly useful for chemists,
biologists, and researchers who require access to comprehensive chemical
compound information.
Functionality
The function queries the PubChem database using specified identifiers and returns a list containing detailed information about each compound. This information can include chemical structures, properties, biological activities, and more, depending on the available data in PubChem.
Parameters
-
identifier: A vector specifying the compound identifiers. These can be positive integers (e.g., cid) or identifier strings (e.g., name, smiles). -
namespace: Specifies the type of identifier provided. Common values include ‘cid’, ‘name’, ‘smiles’, etc. -
operation: The operation to be performed on the input records, defaulting to NULL. -
searchtype: The type of search to be performed, defaulting to NULL. -
options: Additional parameters for the query.
Usage Example
# Retrieve compound data for Aspirin
compound_data <- get_compounds(
identifier = "aspirin",
namespace = "name"
)
# Display the retrieved compound data
compound_data
#> NULLPractical Applications
get_compounds can be used in various scenarios, such
as:
- Fetching detailed information about a specific compound for research or study.
- Gathering data for a set of compounds for comparative analysis.
- Integrating compound information into databases or software tools for further processing.
3.7. get_substances
Overview
get_substances is a function in the
PubChemR package designed to retrieve data about substances
from the PubChem database. This function is particularly useful for
researchers and professionals who need detailed information about
specific substances, including their chemical composition, properties,
and associated data.
Functionality
The function queries the PubChem database using specified identifiers and returns a list containing detailed information about each substance. The information can include chemical structures, properties, biological activities, and more, depending on the available data in PubChem.
Parameters
-
identifier: A character or numeric vector specifying the identifiers for the request. -
namespace: Specifies the namespace for the request (default is ‘sid’). -
operation: Specifies the operation to be performed on the input records (default: NULL). -
searchtype: Specifies the type of search to be performed (default: NULL). -
options: Additional parameters for the query.
Usage Example
# Retrieve substance data for Aspirin
substance_data <- get_substances(
identifier = "aspirin",
namespace = "name"
)
# Display the retrieved substance data
substance_data
#> NULLPractical Applications
get_substances can be used in various scenarios, such
as:
- Gathering detailed information about a specific substance for research or study.
- Collecting data for a set of substances for comparative analysis.
- Integrating substance information into databases or software tools for further processing.
3.8. get_properties
Overview
get_properties is a function in the
PubChemR package that facilitates the retrieval of specific
chemical properties of compounds from the PubChem database. This
function is essential for researchers and chemists who require detailed
chemical information about various compounds.
Functionality
The function queries the PubChem database using specified identifiers and returns a list or dataframe containing the requested properties of each compound. These properties can include molecular weight, chemical formula, isomeric SMILES, and more, depending on the available data in PubChem and the properties requested.
Parameters
-
properties: A character vector specifying the properties to be retrieved. -
identifier: A vector of identifiers for the compounds. -
namespace: Specifies the namespace for the query (default is ‘cid’). -
searchtype: Specifies the type of search to be performed (default: NULL). -
as_dataframe: If TRUE, the results are returned as a dataframe; otherwise, a list is returned. -
options: Additional arguments for the query.
Usage Example
# Retrieve molecular weight and formula for Aspirin
properties_data <- get_properties(
properties = c("MolecularWeight", "MolecularFormula"),
identifier = "aspirin",
namespace = "name",
as_dataframe = TRUE
)
# Display the retrieved properties
properties_data
#> # A tibble: 1 × 3
#> CID MolecularFormula MolecularWeight
#> <dbl> <chr> <chr>
#> 1 2244 C9H8O4 180.16Practical Applications
get_properties can be used in various scenarios, such
as:
- Obtaining specific chemical properties for a compound for research purposes.
- Comparing properties of multiple compounds in a study.
- Integrating chemical property data into databases or software tools for further analysis.
3.9. get_sdf
Overview
get_sdf is a function in the PubChemR
package designed to retrieve data in Structure Data File (SDF) format
from the PubChem database. This function is particularly useful for
chemists and researchers who need to work with molecular structure
data.
Functionality
The function requests SDF data for a specified compound or substance from PubChem. Upon successful retrieval, it saves the data as an SDF file in the specified directory or in a temporary folder if no path is provided.
Parameters
-
identifier: The identifier for the compound or substance. -
namespace: Specifies the namespace for the query (default is ‘cid’). -
domain: Specifies the domain for the request (default is ‘compound’). -
operation: An optional operation for the request. -
searchtype: An optional search type. -
path: The path where the SDF file will be saved. If NULL, saves in a temporary folder. -
file_name: The name for the downloaded SDF file. Defaults to a combination of the identifier and a timestamp. -
options: Additional parameters for the request.
Usage Example
# Retrieve and save SDF data for Aspirin
get_sdf(
identifier = "aspirin",
namespace = "name",
path = tempdir(),
file_name = "aspirin_structure"
)
#> SDF file to save --> 'aspirin_structure.sdf'
#> Saved into folder --> /var/folders/dr/pwksczrd3gg7sxbphrjs5twh0000gn/T//RtmpP5dU8e
#> Completed optionsPractical Applications
get_sdf can be used in various scenarios, such as:
- Downloading molecular structure data for further analysis or visualization.
- Creating a local repository of SDF files for research or educational purposes.
- Integrating SDF data into chemical databases or informatics tools.
3.10. download
Overview
download is a function in the PubChemR
package that facilitates downloading content from the PubChem database
in various formats. It allows users to specify the type of content, the
identifier for the query, and the destination for saving the downloaded
file.
Functionality
This function interacts with the PubChem database to retrieve data for a given identifier in a specified format. It supports various output formats like JSON, SDF, etc., and saves the content to a user-defined location on the local file system.
Parameters
-
filename: The name of the file to be saved. Defaults to the identifier if not specified. -
outformat: The desired output format (e.g., “sdf”, “json”). -
path: The path where the content should be saved. -
identifier: The identifier for the query (e.g., cid, sid, aid, name). -
namespace: The namespace for the query (e.g., ‘cid’, ‘name’). -
domain: The domain of the query (e.g., ‘compound’, ‘substance’). -
operation: The operation to be performed (optional). -
searchtype: The type of search to be performed (optional). -
overwrite: Whether to overwrite the file if it already exists (default is FALSE). -
options: Additional arguments for the request.
Usage Example
# Download JSON file for the compound "aspirin" into "Aspirin.JSON"
# A folder named "Compound" will be created under the current directory
download(
filename = "Aspirin",
outformat = "JSON",
path = tempdir(),
identifier = "aspirin",
namespace = "name",
domain = "compound",
overwrite = TRUE
)
#> The file has been saved to '/var/folders/dr/pwksczrd3gg7sxbphrjs5twh0000gn/T//RtmpP5dU8e/Aspirin.JSON'Practical Applications
The download function is useful for:
- Automating the retrieval of chemical or biological data from PubChem for research or analysis.
- Creating local repositories of data in specific formats for offline access or further processing.
- Integrating PubChem data into data pipelines or workflows in bioinformatics and cheminformatics.
3.11. get_synonyms
Overview
get_synonyms is a function in the PubChemR
package designed to retrieve synonyms for chemical compounds or
substances from the PubChem database. It is particularly useful for
obtaining various names and identifiers associated with a specific
chemical entity.
Functionality
This function queries the PubChem database for synonyms of a given identifier (such as a Compound ID or a chemical name) and returns a comprehensive list of alternative names and identifiers. This can include systematic names, trade names, registry numbers, and other forms of identification used in scientific literature and industry.
Parameters
-
identifier: The identifier for which synonyms are to be retrieved. This can be a numeric value (like a Compound ID) or a character string (like a chemical name). -
namespace: Specifies the namespace for the query (e.g., ‘cid’ for Compound ID). Default is ‘cid’. -
domain: Specifies the domain for the request, typically ‘compound’. Default is ‘compound’. -
searchtype: Specifies the type of search to be performed. Default is NULL. -
options: Additional arguments for customization of the request.
Usage Example
# Retrieve synonyms for Aspirin
synonyms <- get_synonyms(
identifier = "aspirin",
namespace = "name"
)
# Print the retrieved synonyms
synonyms
#> [[1]]
#> [[1]]$CID
#> [1] 2244
#>
#> [[1]]$Synonym
#> [1] "aspirin"
#> [2] "ACETYLSALICYLIC ACID"
#> [3] "50-78-2"
#> [4] "2-Acetoxybenzoic acid"
#> [5] "2-(Acetyloxy)benzoic acid"
#> [6] "Acetylsalicylate"
#> [7] "O-Acetylsalicylic acid"
#> [8] "o-Acetoxybenzoic acid"
#> [9] "Acenterine"
#> [10] "Acetophen"
#> [11] "Acetosal"
#> [12] "Acylpyrin"
#> [13] "Easprin"
#> [14] "Ecotrin"
#> [15] "Salicylic acid acetate"
#> [16] "Acetosalin"
#> [17] "Aspirdrops"
#> [18] "Polopiryna"
#> [19] "Salcetogen"
#> [20] "Aceticyl"
#> [21] "Acetonyl"
#> [22] "Acetylin"
#> [23] "Acidum acetylsalicylicum"
#> [24] "Benaspir"
#> [25] "Colfarit"
#> [26] "Empirin"
#> [27] "Endydol"
#> [28] "Measurin"
#> [29] "Rhodine"
#> [30] "Saletin"
#> [31] "o-Carboxyphenyl acetate"
#> [32] "Enterosarein"
#> [33] "Enterosarine"
#> [34] "Acetisal"
#> [35] "Acetylsal"
#> [36] "Aspirine"
#> [37] "Bialpirinia"
#> [38] "Entericin"
#> [39] "Enterophen"
#> [40] "Micristin"
#> [41] "Pharmacin"
#> [42] "Premaspin"
#> [43] "Salacetin"
#> [44] "Solpyron"
#> [45] "Temperal"
#> [46] "Acesal"
#> [47] "Acisal"
#> [48] "Asagran"
#> [49] "Asteric"
#> [50] "Duramax"
#> [51] "Ecolen"
#> [52] "Extren"
#> [53] "Globoid"
#> [54] "Helicon"
#> [55] "Idragin"
#> [56] "Rhonal"
#> [57] "Aspro"
#> [58] "Novid"
#> [59] "Rheumintabletten"
#> [60] "Yasta"
#> [61] "Solprin acid"
#> [62] "Benzoic acid, 2-(acetyloxy)-"
#> [63] "Acimetten"
#> [64] "Bialpirina"
#> [65] "Claradin"
#> [66] "Clariprin"
#> [67] "Delgesic"
#> [68] "Entrophen"
#> [69] "Globentyl"
#> [70] "Neuronika"
#> [71] "Acetilum acidulatum"
#> [72] "Cemirit"
#> [73] "Decaten"
#> [74] "Levius"
#> [75] "Pirseal"
#> [76] "Solfrin"
#> [77] "Acetilsalicilico"
#> [78] "Adiro"
#> [79] "Aspec"
#> [80] "Acetosalic acid"
#> [81] "2-acetyloxybenzoic acid"
#> [82] "Dolean pH 8"
#> [83] "Triple-sal"
#> [84] "Spira-Dine"
#> [85] "ZORprin"
#> [86] "Contrheuma retard"
#> [87] "Bi-prin"
#> [88] "XAXA"
#> [89] "Acido acetilsalicilico"
#> [90] "Acide acetylsalicylique"
#> [91] "Persistin"
#> [92] "Bayer"
#> [93] "2-Carboxyphenyl acetate"
#> [94] "A.S.A. empirin"
#> [95] "ASA"
#> [96] "8-hour Bayer"
#> [97] "Endosprin"
#> [98] "Kapsazal"
#> [99] "Asatard"
#> [100] "Durlaza"
#> [101] "Bayer Plus"
#> [102] "Acetylsalicylsaure"
#> [103] "Rheumin tabletten"
#> [104] "Solprin"
#> [105] "Tasprin"
#> [106] "Nu-seals aspirin"
#> [107] "Salicylic acid, acetate"
#> [108] "Acido O-acetil-benzoico"
#> [109] "Kyselina acetylsalicylova"
#> [110] "2-Acetoxybenzenecarboxylic acid"
#> [111] "Acetylsalicylsaeure"
#> [112] "Azetylsalizylsaeure"
#> [113] "SP 189"
#> [114] "St. Joseph Aspirin for Adults"
#> [115] "A.S.A."
#> [116] "St. Joseph"
#> [117] "Kyselina 2-acetoxybenzoova"
#> [118] "AC 5230"
#> [119] "Acetylsalicyclic acid"
#> [120] "Acetylsalicylicum acidum"
#> [121] "Aspropharm"
#> [122] "Cardioaspirin"
#> [123] "Acetard"
#> [124] "CHEBI:15365"
#> [125] "acetyl salicylate"
#> [126] "S-211"
#> [127] "ECM"
#> [128] "NSC-27223"
#> [129] "acide 2-(acetyloxy)benzoique"
#> [130] "Bayer Extra Strength Aspirin for Migraine Pain"
#> [131] "Aspirin (Standard)"
#> [132] "NSC-406186"
#> [133] "R16CO5Y76E"
#> [134] "DTXSID5020108"
#> [135] "2-(acetyloxy)benzoate"
#> [136] "o-(Acetyloxy)benzoic acid"
#> [137] "benzoic acid, 2-acetoxy-"
#> [138] "BAY1019036"
#> [139] "DTXCID50108"
#> [140] "Acetylsalicylic acid (who-ip)"
#> [141] "AXOTAL COMPONENT ASPIRIN"
#> [142] "AZDONE COMPONENT ASPIRIN"
#> [143] "CODOXY COMPONENT ASPIRIN"
#> [144] "AGGRENOX COMPONENT ASPIRIN"
#> [145] "Aspirin form II"
#> [146] "DUOCOVER COMPONENT ASPIRIN"
#> [147] "EXCEDRIN COMPONENT ASPIRIN"
#> [148] "FIORINAL COMPONENT ASPIRIN"
#> [149] "NORGESIC COMPONENT ASPIRIN"
#> [150] "PERCODAN COMPONENT ASPIRIN"
#> [151] "Q-GESIC COMPONENT ASPIRIN"
#> [152] "ROXIPRIN COMPONENT ASPIRIN"
#> [153] "VICOPRIN COMPONENT ASPIRIN"
#> [154] "YOSPRALA COMPONENT ASPIRIN"
#> [155] "DUOPLAVIN COMPONENT ASPIRIN"
#> [156] "EQUAGESIC COMPONENT ASPIRIN"
#> [157] "INVAGESIC COMPONENT ASPIRIN"
#> [158] "LANORINAL COMPONENT ASPIRIN"
#> [159] "MICRAININ COMPONENT ASPIRIN"
#> [160] "ROBAXISAL COMPONENT ASPIRIN"
#> [161] "component of Midol"
#> [162] "ASPIRIN COMPONENT OF AXOTAL"
#> [163] "ASPIRIN COMPONENT OF AZDONE"
#> [164] "ASPIRIN COMPONENT OF CODOXY"
#> [165] "NSC27223"
#> [166] "ORPHENGESIC COMPONENT ASPIRIN"
#> [167] "ASPIRIN COMPONENT OF AGGRENOX"
#> [168] "ASPIRIN COMPONENT OF DUOCOVER"
#> [169] "ASPIRIN COMPONENT OF EXCEDRIN"
#> [170] "ASPIRIN COMPONENT OF FIORINAL"
#> [171] "ASPIRIN COMPONENT OF NORGESIC"
#> [172] "ASPIRIN COMPONENT OF PERCODAN"
#> [173] "ASPIRIN COMPONENT OF Q-GESIC"
#> [174] "ASPIRIN COMPONENT OF ROXIPRIN"
#> [175] "ASPIRIN COMPONENT OF VICOPRIN"
#> [176] "ASPIRIN COMPONENT OF YOSPRALA"
#> [177] "SYNALGOS-DC COMPONENT ASPIRIN"
#> [178] "component of Synirin"
#> [179] "ASPIRIN COMPONENT OF DUOPLAVIN"
#> [180] "ASPIRIN COMPONENT OF EQUAGESIC"
#> [181] "ASPIRIN COMPONENT OF INVAGESIC"
#> [182] "ASPIRIN COMPONENT OF LANORINAL"
#> [183] "ASPIRIN COMPONENT OF MICRAININ"
#> [184] "ASPIRIN COMPONENT OF ROBAXISAL"
#> [185] "MFCD00002430"
#> [186] "NSC406186"
#> [187] "component of Zactirin"
#> [188] "MEPRO-ASPIRIN COMPONENT ASPIRIN"
#> [189] "PERCODAN-DEMI COMPONENT ASPIRIN"
#> [190] "PRAVIGARD PAC COMPONENT ASPIRIN"
#> [191] "SOMA COMPOUND COMPONENT ASPIRIN"
#> [192] "ASPIRIN COMPONENT OF ORPHENGESIC"
#> [193] "component of Coricidin"
#> [194] "component of Persistin"
#> [195] "component of Robaxisal"
#> [196] "o-Acetoxybenzoate"
#> [197] "ASPIRIN COMPONENT OF SYNALGOS-DC"
#> [198] "DARVON COMPOUND COMPONENT ASPIRIN"
#> [199] "INVAGESIC FORTE COMPONENT ASPIRIN"
#> [200] "TALWIN COMPOUND COMPONENT ASPIRIN"
#> [201] "NCGC00015067-04"
#> [202] "Acetysal"
#> [203] "ACIDUM ACETYLSALICYLICUM (WHO-IP)"
#> [204] "ASPIRIN COMPONENT OF MEPRO-ASPIRIN"
#> [205] "ASPIRIN COMPONENT OF PERCODAN-DEMI"
#> [206] "ASPIRIN COMPONENT OF PRAVIGARD PAC"
#> [207] "ASPIRIN COMPONENT OF SOMA COMPOUND"
#> [208] "Istopirin"
#> [209] "Magnecyl"
#> [210] "Medisyl"
#> [211] "Polopirin"
#> [212] "ORPHENGESIC FORTE COMPONENT ASPIRIN"
#> [213] "Ronal"
#> [214] "ASPIRIN COMPONENT OF DARVON COMPOUND"
#> [215] "ASPIRIN COMPONENT OF INVAGESIC FORTE"
#> [216] "ASPIRIN COMPONENT OF TALWIN COMPOUND"
#> [217] "ASPIRIN (MART.)"
#> [218] "ASPIRIN [MART.]"
#> [219] "Bayer Buffered"
#> [220] "ASPIRIN COMPONENT OF ORPHENGESIC FORTE"
#> [221] "Aspro Clear"
#> [222] "component of Ascodeen-30"
#> [223] "ASPIRIN (USP-RS)"
#> [224] "ASPIRIN [USP-RS]"
#> [225] "WLN: QVR BOV1"
#> [226] "aspirin (acetylsalicylic acid)"
#> [227] "AcetylsalicylicAcid"
#> [228] "Aspirina 03"
#> [229] "Acetylsalycilic acid"
#> [230] "acetyl salicylic acid"
#> [231] "ASPIRIN (USP MONOGRAPH)"
#> [232] "ASPIRIN [USP MONOGRAPH]"
#> [233] "component of Darvon with A.S.A"
#> [234] "Bayer Aspirin 8 Hour"
#> [235] "Asaphen"
#> [236] "Aspalon"
#> [237] "Asprin"
#> [238] "Bayer Children's Aspirin"
#> [239] "Nu-seals"
#> [240] "component of St. Joseph Cold Tablets"
#> [241] "Aspir-Mox"
#> [242] "Durlaza ER"
#> [243] "Acetylsalicylsaure [German]"
#> [244] "CAS-50-78-2"
#> [245] "Acetoxybenzoic acid"
#> [246] "Acetysalicylic acid"
#> [247] "AIN"
#> [248] "SMR000059138"
#> [249] "Ascoden-30"
#> [250] "CCRIS 3243"
#> [251] "HSDB 652"
#> [252] "Acide acetylsalicylique [French]"
#> [253] "Acido acetilsalicilico [Italian]"
#> [254] "Kyselina acetylsalicylova [Czech]"
#> [255] "Acido O-acetil-benzoico [Italian]"
#> [256] "SR-01000075668"
#> [257] "Kyselina 2-acetoxybenzoova [Czech]"
#> [258] "EINECS 200-064-1"
#> [259] "NSC 27223"
#> [260] "Aspirin [USP:BAN:JAN]"
#> [261] "Bayer Enteric 325 mg Regular Strength"
#> [262] "BRN 0779271"
#> [263] "vetality"
#> [264] "Bay E4465"
#> [265] "UNII-R16CO5Y76E"
#> [266] "Bayer Enteric 81 mg Adult Low Strength"
#> [267] "Cardioaspirina"
#> [268] "Acetyonyl"
#> [269] "Angettes"
#> [270] "Asacard"
#> [271] "Ascolong"
#> [272] "Aspirina"
#> [273] "AspirinChewable"
#> [274] "Bayer Enteric 500 mg Arthritis Strength"
#> [275] "Cardiprin"
#> [276] "Claragine"
#> [277] "Colsprin"
#> [278] "Encaprin"
#> [279] "Fasprin"
#> [280] "Medpurine"
#> [281] "Miniasal"
#> [282] "Salospir"
#> [283] "Acesan"
#> [284] "careone aspirin"
#> [285] "Toldex"
#> [286] "Aramark Aspirin"
#> [287] "Aspirin Powder"
#> [288] "Aspirin Regimen"
#> [289] "AspirinEC"
#> [290] "Canine Aspirin"
#> [291] "Coated Aspirin"
#> [292] "Enteric Aspirin"
#> [293] "Equate Aspirin"
#> [294] "Leader Aspirin"
#> [295] "Rapidol Aspirin"
#> [296] "Rexall Aspirin"
#> [297] "Sunmark Aspirin"
#> [298] "Topcare Aspirin"
#> [299] "AI3-02956"
#> [300] "Aspirin Bolus"
#> [301] "Aspirin Nsaid"
#> [302] "Bayer Aspirin"
#> [303] "Rugby Aspirin"
#> [304] "Aspi-cor"
#> [305] "Buffered Aspirin"
#> [306] "Chewable Aspirin"
#> [307] "Equaline Aspirin"
#> [308] "Geritrex Aspirin"
#> [309] "McKesson Aspirin"
#> [310] "AspirinNSAID"
#> [311] "Azetylsalizylsaure"
#> [312] "Aspirin EC"
#> [313] "aspirinpain relief"
#> [314] "Childrens Aspirin"
#> [315] "Unishield Aspirin"
#> [316] "ASA Empirin"
#> [317] "1oxr"
#> [318] "2-Acetoxybenzoate"
#> [319] "Aspirin 5 Grain"
#> [320] "Care One Aspirin"
#> [321] "Bufferin Arthritis"
#> [322] "ULINE Aspirin"
#> [323] "CAREALL Aspirin"
#> [324] "MooreBrand Aspirin"
#> [325] "Aspica (Aspirin)"
#> [326] "Aspirin 81mg"
#> [327] "Dg Health Aspirin"
#> [328] "Medi-first Aspirin"
#> [329] "Basic Care Aspirin"
#> [330] "caring mill aspirin"
#> [331] "Dr Pausins Aspirin"
#> [332] "Good Sense Aspirin"
#> [333] "rugby adult aspirin"
#> [334] "Aspirin 325mg"
#> [335] "Aspirin 81"
#> [336] "Aspirin 81 mg"
#> [337] "Aspirin,(S)"
#> [338] "Up and Up Aspirin"
#> [339] "Aspalon (JAN)"
#> [340] "Durlaza (TN)"
#> [341] "Easprin (TN)"
#> [342] "Health Mart Aspirin"
#> [343] "MBR Aspirin Powder"
#> [344] "Pain Relief Aspirin"
#> [345] "Solves-aspirinCherry"
#> [346] "Aspirin 325 mg"
#> [347] "Aspirin Pain reliver"
#> [348] "Tri-buffered Aspirin"
#> [349] "acetyl-salicylic acid"
#> [350] "Aspirin 325"
#> [351] "Aspirin 50 CT"
#> [352] "AspirinEnteric Coated"
#> [353] "ASPRISOL"
#> [354] "Crane Safety Aspirin"
#> [355] "equate aspirinchewable"
#> [356] "Health Sense Ecpirin"
#> [357] "Henry Schein Aspirin"
#> [358] "sunmark adult aspirin"
#> [359] "Travel Savvy Aspirin"
#> [360] "VAZALORE"
#> [361] "ASPIRINLow Strength"
#> [362] "acetyl salicyclic acid"
#> [363] "Adult Aspirin Regimen"
#> [364] "Aspirin Bolus-240"
#> [365] "AspirinDelayed Release"
#> [366] "Bayer Aspirin Regimen"
#> [367] "Bayer Genuine Aspirin"
#> [368] "Direct Safety Aspirin"
#> [369] "Moore Medical Aspirin"
#> [370] "o-(Acetyloxy)benzoate"
#> [371] "Rapid Comfort Aspirin"
#> [372] "Safety Coated Aspirin"
#> [373] "signature care aspirin"
#> [374] "Aspirinregular strength"
#> [375] "ASSURED ASPIRIN"
#> [376] "Percodan (Salt/Mix)"
#> [377] "Adult Chewable Aspirin"
#> [378] "Biovanta Double Action"
#> [379] "Enteric Coated Aspirin"
#> [380] "Extra Strength Aspirin"
#> [381] "ADVANCED ASPIRIN"
#> [382] "Ascriptin (Salt/Mix)"
#> [383] "Micrainin (Salt/Mix)"
#> [384] "VALUMEDS ASPIRIN"
#> [385] "2-acetoxy benzoic acid"
#> [386] "Aspirin tablet 325mg"
#> [387] "Chewable Aspirin 81mg"
#> [388] "Dye-Free Aspirin 81"
#> [389] "Family Wellness Aspirin"
#> [390] "Physicians Care Aspirin"
#> [391] "RHODINE NC RP"
#> [392] "Signature Care Aspririn"
#> [393] "Spectrum_001245"
#> [394] "2-Acetylsalicyclic acid"
#> [395] "First Aid Only Aspirin"
#> [396] "Acide acetyl salicylique"
#> [397] "ASPIRIN [VANDF]"
#> [398] "Medique at Home Aspirin"
#> [399] "ASPIRIN [HSDB]"
#> [400] "Aspirin Regular Strength"
#> [401] "Ecotrin Regular Strength"
#> [402] "Medi-First Plus Aspirin"
#> [403] "Medique Products Aspirin"
#> [404] "Regular Strength Aspirin"
#> [405] "Salicylic acid, acetyl-"
#> [406] "ASPIRIN [JAN]"
#> [407] "Bayer PlusExtra Strength"
#> [408] "Circle K Aspirin 325"
#> [409] "Pharbest Aspirin 325mg"
#> [410] "ASPIRIN [MI]"
#> [411] "CHEMBL25"
#> [412] "health mart adult aspirin"
#> [413] "Spectrum2_001899"
#> [414] "Spectrum3_001295"
#> [415] "Spectrum4_000099"
#> [416] "Spectrum5_000740"
#> [417] "Aspirin (JP17/USP)"
#> [418] "Lopac-A-5376"
#> [419] "Salycylacetylsalicylic acid"
#> [420] "ASPIRIN480"
#> [421] "BAYER 500 mg"
#> [422] "Chronic Pain/Fever Relief"
#> [423] "CARDIASPIRIN PROTECT"
#> [424] "NobleAid PAIN RELIEVER"
#> [425] "Berkley and Jensen Aspirin"
#> [426] "Epitope ID:114151"
#> [427] "Percodan Demi (Salt/Mix)"
#> [428] "Soma Compound (Salt/Mix)"
#> [429] "EC 200-064-1"
#> [430] "Acetylsalicylic acid, 99%"
#> [431] "ASPIRINEXTRA STRENGTH"
#> [432] "cid_2244"
#> [433] "Pravigard PAC (Salt/Mix)"
#> [434] "SCHEMBL1353"
#> [435] "Up and Up Chewable Aspirin"
#> [436] "ASPIRIN BOLUS-480"
#> [437] "AspirinEnteric Safety Coated"
#> [438] "AspirinEnteric Safety-Coated"
#> [439] "Regular Strength Aspirin EC"
#> [440] "2-(Acetyloxy)-benzoic acid"
#> [441] "Bay-e-4465"
#> [442] "Plus PharmaNSAID 325 mg"
#> [443] "365 Everyday Value Aspirin"
#> [444] "Alka-Seltzer Original Flavor"
#> [445] "Aspirin 81mg Enteric coated"
#> [446] "AspirinLow Strength, Enteric"
#> [447] "Critical Care Aspirin To Go"
#> [448] "Lopac0_000038"
#> [449] "ASPIRIN 325 MG EC"
#> [450] "KBioGR_000398"
#> [451] "KBioGR_002271"
#> [452] "KBioSS_001725"
#> [453] "KBioSS_002272"
#> [454] "4-10-00-00138 (Beilstein Handbook Reference)"
#> [455] "MLS001055329"
#> [456] "MLS001066332"
#> [457] "MLS001336045"
#> [458] "MLS001336046"
#> [459] "ASPIRIN [ORANGE BOOK]"
#> [460] "BAYER Aspirin Extra Strength"
#> [461] "BIDD:GT0118"
#> [462] "DivK1c_000555"
#> [463] "Lil Drug Store Aspirin 325"
#> [464] "SPECTRUM1500130"
#> [465] "Aspirin 81 mg Enteric Coated"
#> [466] "Bayer Aspirin Regimen Chewable"
#> [467] "Bayer Chewable-Aspirin Regimen"
#> [468] "Good Neighbor Pharmacy Aspirin"
#> [469] "Rapidol Aspirin Display 2x25"
#> [470] "SPBio_001838"
#> [471] "Acetylsalicylic acid, >=99%"
#> [472] "Buffered AspirinFor Small Dogs"
#> [473] "GTPL4139"
#> [474] "O-Acetylsalicylic acid; Aspirin"
#> [475] "MBR Aspirin Bolus 240 Grains"
#> [476] "BDBM22360"
#> [477] "HMS501L17"
#> [478] "KBio1_000555"
#> [479] "KBio2_001725"
#> [480] "KBio2_002271"
#> [481] "KBio2_004293"
#> [482] "KBio2_004839"
#> [483] "KBio2_006861"
#> [484] "KBio2_007407"
#> [485] "KBio3_002149"
#> [486] "KBio3_002751"
#> [487] "Empirin with Codeine (Salt/Mix)"
#> [488] "Pharbest Regular Strength Aspirin"
#> [489] "Value PharmaAspirin Pain Reliever"
#> [490] "Acetylsalicylic acid, >=99.0%"
#> [491] "cMAP_000006"
#> [492] "component of Zactirin (Salt/Mix)"
#> [493] "First Aid Direct Chewable Aspirin"
#> [494] "NINDS_000555"
#> [495] "ASPIRIN Analgesic and Antipyretic"
#> [496] "HMS1920E13"
#> [497] "HMS2090G03"
#> [498] "HMS2091K13"
#> [499] "HMS2233L18"
#> [500] "HMS3260G17"
#> [501] "HMS3372N15"
#> [502] "HMS3656N14"
#> [503] "HMS3715P19"
#> [504] "HMS3866L03"
#> [505] "HMS3885G03"
#> [506] "Pharmakon1600-01500130"
#> [507] "ACETYLSALICYLIC ACID [INCI]"
#> [508] "Bayer Aspirin Regimenenteric coated"
#> [509] "BCP21790"
#> [510] "STR01551"
#> [511] "ACETYLSALICYLIC ACID; ASPIRIN"
#> [512] "BAYER AspirinExtra Strength Caplets"
#> [513] "Tox21_110076"
#> [514] "Tox21_202117"
#> [515] "Tox21_300146"
#> [516] "Tox21_500038"
#> [517] "Buffered aspirin, effervescent tablet"
#> [518] "CCG-39490"
#> [519] "HY-14654R"
#> [520] "NSC755899"
#> [521] "s3017"
#> [522] "ACETYLSALICYLIC ACID [WHO-DD]"
#> [523] "Bufferin Regular Strength Pain Relief"
#> [524] "enteric coated aspirinRegular Strength"
#> [525] "AKOS000118884"
#> [526] "Aspirin Enteric Coated Tablets 81 mg"
#> [527] "component of Ascodeen-30 (Salt/Mix)"
#> [528] "Tox21_110076_1"
#> [529] "ACETYLSALICYLIC ACID [EMA EPAR]"
#> [530] "ACETYLSALICYLICUM ACIDUM [HPUS]"
#> [531] "Aspirin 81 mg Delayed Release Tablets"
#> [532] "CS-2001"
#> [533] "DB00945"
#> [534] "LP00038"
#> [535] "NSC-755899"
#> [536] "PL-2200"
#> [537] "SDCCGSBI-0050027.P005"
#> [538] "Value PharmaPain RelieverExtra Strength"
#> [539] "AspirinEnteric Coated, Regular Strength"
#> [540] "BAY-1019036"
#> [541] "IDI1_000555"
#> [542] "Regular Strength Enteric Coated Aspirin"
#> [543] "ACETYLSALICYLIC ACID [GREEN BOOK]"
#> [544] "Acetylsalicylic acid, analytical standard"
#> [545] "Aspirin Delayed Release Tablets, 81 mg"
#> [546] "Buffered AspirinFor Medium to Large Dogs"
#> [547] "Coraspirin 81 mg Enteric Coasted Tablet"
#> [548] "NCGC00015067-01"
#> [549] "NCGC00015067-02"
#> [550] "NCGC00015067-03"
#> [551] "NCGC00015067-05"
#> [552] "NCGC00015067-06"
#> [553] "NCGC00015067-07"
#> [554] "NCGC00015067-08"
#> [555] "NCGC00015067-09"
#> [556] "NCGC00015067-10"
#> [557] "NCGC00015067-11"
#> [558] "NCGC00015067-12"
#> [559] "NCGC00015067-13"
#> [560] "NCGC00015067-14"
#> [561] "NCGC00015067-24"
#> [562] "NCGC00015067-26"
#> [563] "NCGC00090977-01"
#> [564] "NCGC00090977-02"
#> [565] "NCGC00090977-03"
#> [566] "NCGC00090977-04"
#> [567] "NCGC00090977-05"
#> [568] "NCGC00090977-06"
#> [569] "NCGC00090977-07"
#> [570] "NCGC00254034-01"
#> [571] "NCGC00259666-01"
#> [572] "NCGC00260723-01"
#> [573] "Aspirin, meets USP testing specifications"
#> [574] "HY-14654"
#> [575] "NCI60_002222"
#> [576] "ACETYLSALICYLIC ACID [EP MONOGRAPH]"
#> [577] "Aspirin 81mg Enteric coatedDelayed Release"
#> [578] "Cardioaspirin 81 mg Enteric Coated Tablet"
#> [579] "SBI-0050027.P004"
#> [580] "UNM-0000306102"
#> [581] "component of Darvon with A.S.A (Salt/Mix)"
#> [582] "CS-0694916"
#> [583] "EU-0100038"
#> [584] "FT-0655181"
#> [585] "FT-0661360"
#> [586] "SW199665-2"
#> [587] "CARISOPRODOL COMPOUND COMPONENT ASPIRIN"
#> [588] "EN300-19606"
#> [589] "A 5376"
#> [590] "Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile"
#> [591] "C01405"
#> [592] "D00109"
#> [593] "E80792"
#> [594] "Q18216"
#> [595] "Safety Coated Aspirin 325 mg Regular Strength"
#> [596] "AB00051918-08"
#> [597] "AB00051918_09"
#> [598] "AB00051918_10"
#> [599] "ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND"
#> [600] "Arthritis Pain Formula Maximum Strength (Salt/Mix)"
#> [601] "Health Mart Regular Strength Enteric Coated Aspirin"
#> [602] "Natural Aspirin plus Tart Cherry Dietary Supplement"
#> [603] "SR-01000075668-1"
#> [604] "SR-01000075668-4"
#> [605] "SR-01000075668-6"
#> [606] "Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%"
#> [607] "Aspirin 81mg Enteric coatedLow Strength Aspirin Regimen"
#> [608] "Aspirin, British Pharmacopoeia (BP) Reference Standard"
#> [609] "CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN"
#> [610] "F2191-0068"
#> [611] "Natural Aspirin plus Immune Supporting Dietary Supplement"
#> [612] "Natural Aspirin plus Lemon and Honey Dietary Supplement"
#> [613] "Z104474430"
#> [614] "ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID"
#> [615] "Aspirin, United States Pharmacopeia (USP) Reference Standard"
#> [616] "D41527A7-A9EB-472D-A7FC-312821130549"
#> [617] "Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard"
#> [618] "Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%"
#> [619] "Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard"
#> [620] "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12"
#> [621] "11126-35-5"
#> [622] "Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material"Practical Applications
The get_synonyms function can be used in various scenarios, such as:
Identifying alternative names for chemicals in research papers or databases. Cross-referencing substances across different scientific databases or publications. Building comprehensive chemical databases that include all known synonyms for each compound.
3.12. get_all_sources
Overview
get_all_sources is a function in the
PubChemR package that facilitates the retrieval of a list
of all current depositors for substances or assays from the PubChem
database. This function is particularly useful for users who need to
identify and analyze the sources of chemical data.
Functionality
The function queries the PubChem database to obtain a comprehensive list of sources (such as laboratories, companies, or research institutions) that have contributed substance or assay data. This information can be crucial for researchers and professionals who are tracking the origin of specific chemical data or assessing the diversity of data sources in PubChem.
Parameters
-
domain: Specifies the domain for which sources are to be retrieved. The domain can be either ‘substance’ or ‘assay’. The default value is ‘substance’.
Usage Example
# Retrieve all sources for substances
substance_sources <- get_all_sources(
domain = 'substance'
)
# Print the list of substance sources
substance_sources
#> [1] "001Chemical"
#> [2] "1st Scientific"
#> [3] "3A SpeedChemical Inc"
#> [4] "3B Scientific (Wuhan) Corp"
#> [5] "3WAY PHARM INC"
#> [6] "4C Pharma Scientific Inc"
#> [7] "A&J Pharmtech CO., LTD."
#> [8] "A1 BioChem Labs"
#> [9] "A2B Chem"
#> [10] "A2Z Chemical"
#> [11] "AA BLOCKS"
#> [12] "AAA Chemistry"
#> [13] "Aaron Chemicals LLC"
#> [14] "AAT Bioquest"
#> [15] "AbaChemScene"
#> [16] "Abacipharm Corp"
#> [17] "ABBLIS Chemicals"
#> [18] "Abbott Labs"
#> [19] "abcr GmbH"
#> [20] "Abe Lab, University of Texas MD Anderson Cancer Center"
#> [21] "ABI Chem"
#> [22] "AbMole Bioscience"
#> [23] "AbovChem LLC"
#> [24] "Abu Montakim Tareq, International Islamic University Chittagong"
#> [25] "Acadechem"
#> [26] "Accela ChemBio Inc."
#> [27] "Acemol"
#> [28] "Aceschem Inc"
#> [29] "Acesobio"
#> [30] "Achem-Block"
#> [31] "Achemica"
#> [32] "Achemo Scientific Limited"
#> [33] "Achemtek"
#> [34] "Acmec Biochemical"
#> [35] "ACO Pharm Screening Compound"
#> [36] "Acorn PharmaTech Product List"
#> [37] "ACT Chemical"
#> [38] "Activate Scientific"
#> [39] "Active Biopharma"
#> [40] "Adooq BioScience"
#> [41] "Advanced Technology & Industrial Co., Ltd."
#> [42] "AEchem Scientific Corp., USA"
#> [43] "Agios Pharmaceuticals"
#> [44] "AHH Chemical co.,ltd"
#> [45] "AIBioTech, LLC"
#> [46] "AK Scientific, Inc. (AKSCI)"
#> [47] "AKos Consulting & Solutions"
#> [48] "Alagar Yadav, Karpagam University"
#> [49] "Alcatraz Chemicals"
#> [50] "AlchemyPharm"
#> [51] "Alfa Chemistry"
#> [52] "Alichem"
#> [53] "Alinda Chemical"
#> [54] "ALKEMIX"
#> [55] "Allbio Pharm Co., Ltd"
#> [56] "Alomone Labs"
#> [57] "Alsachim"
#> [58] "Amadis Chemical"
#> [59] "Amatye"
#> [60] "Ambeed"
#> [61] "Ambinter"
#> [62] "Ambit Biosciences"
#> [63] "AmicBase - Antimicrobial Activities"
#> [64] "Ampyridine Co.,Ltd"
#> [65] "AN PharmaTech"
#> [66] "Angayarkanni Lab, Department of Microbial Biotechnology, Bharathiar University"
#> [67] "Angel Pharmatech Ltd."
#> [68] "Angene Chemical"
#> [69] "Annker Organics"
#> [70] "Ansion Pharma"
#> [71] "Anten Chemical"
#> [72] "Anward"
#> [73] "AOBChem USA"
#> [74] "AOBIOUS INC"
#> [75] "Apeiron Synthesis"
#> [76] "ApexBio Technology"
#> [77] "Apexmol"
#> [78] "Apollo Scientific"
#> [79] "Aribo Reagent"
#> [80] "Ark Pharm, Inc."
#> [81] "Ark Pharma Scientific Limited"
#> [82] "Aromalake Chemical"
#> [83] "Aromsyn catalogue"
#> [84] "Aronis"
#> [85] "Arromax Pharmatech Co., Ltd"
#> [86] "ASAS Labor GmbH"
#> [87] "ASCA GmbH - Angewandte Synthesechemie Adlershof"
#> [88] "ASINEX"
#> [89] "Assembly Blocks Pvt. Ltd."
#> [90] "AstaTech, Inc."
#> [91] "ATPase-Kinase Pharmacophores (AKP)"
#> [92] "Aurora Fine Chemicals LLC"
#> [93] "Aurum Pharmatech LLC"
#> [94] "AVA Biochem Switzerland"
#> [95] "AvaChem Scientific"
#> [96] "Avanti Polar Lipids"
#> [97] "Avantor Inc"
#> [98] "AX Molecules Inc"
#> [99] "Axispharm"
#> [100] "Axon Medchem"
#> [101] "AZEPINE"
#> [102] "B&C Chemical"
#> [103] "Baker Lab, Chemistry Department, The University of North Carolina at Chapel Hill"
#> [104] "Bangyong Technology Co., Ltd."
#> [105] "Bar-Sagi Lab, NYU School of Medicine"
#> [106] "Barrie Walker, BARK Information Services"
#> [107] "Baynoe Chem"
#> [108] "Be-Medicine"
#> [109] "Beijing Advanced Technology Co, Ltd"
#> [110] "Belisle Laboratory, Department of Microbiology, Immunology and Pathology, Colorado State University"
#> [111] "Beltsville Human Nutrition Research Center, ARS, USDA"
#> [112] "BenchChem"
#> [113] "BePharm Ltd."
#> [114] "BerrChemical"
#> [115] "Bertin Pharma"
#> [116] "Bestdo Inc"
#> [117] "Bhaskar Lab, Department of Zoology, Sri Venkateswara University, Tirupati, Andhra Pradesh, INDIA"
#> [118] "Bic Biotech"
#> [119] "BIDD"
#> [120] "BIND"
#> [121] "BindingDB"
#> [122] "BioAustralis Fine Chemicals"
#> [123] "BioChemPartner"
#> [124] "Biocore"
#> [125] "BioCrick"
#> [126] "BioCyc"
#> [127] "Biological Magnetic Resonance Data Bank (BMRB)"
#> [128] "Biomatrik Inc. (Monodispersed PEG Manufacturer)"
#> [129] "Biopharma PEG Scientific Inc"
#> [130] "Bioprocess Technology Lab, Department of Microbiology, Bharathidasan University"
#> [131] "Biopurify Phytochemicals"
#> [132] "Biosynth"
#> [133] "BLD Pharm"
#> [134] "BOC Sciences"
#> [135] "Boehringer Ingelheim - opnMe.com"
#> [136] "Boerchem"
#> [137] "Bonglee Kim Lab, Department of Cancer Preventive Material Development, Kyung Hee University"
#> [138] "Boone Lab, Chemical Genomics, University of Toronto"
#> [139] "Boroncore"
#> [140] "Boronpharm"
#> [141] "Bradner/Qi Labs at DFCI"
#> [142] "Brenntag Connect"
#> [143] "Bright Pigments, Inc"
#> [144] "Broad Institute"
#> [145] "BroadPharm"
#> [146] "Bu Lab, School of Pharmaceutical Sciences, Sun Yat-Sen University"
#> [147] "Buhrlage Lab, Dana-Farber Cancer Institute and Novartis Institutes for BioMedical Research (Cambridge, Mass)"
#> [148] "Burnham Center for Chemical Genomics"
#> [149] "C. David Weaver Laboratory, Vanderbilt University"
#> [150] "Calbiochem"
#> [151] "California Peptide Research, Inc."
#> [152] "Cancer Functional Genomics, Wellcome Trust Sanger Institute"
#> [153] "Cancer Research UK Cambridge Research Institute"
#> [154] "Cangzhou Enke Pharma Tech Co.,Ltd."
#> [155] "CAPOT"
#> [156] "Carbott PharmTech Inc."
#> [157] "Carcinogenic Potency Database (CPDB)"
#> [158] "Career Henan Chemical Co"
#> [159] "Cayman Chemical"
#> [160] "CC_PMLSC"
#> [161] "CCSbase"
#> [162] "CD Formulation"
#> [163] "CEGChem"
#> [164] "Center for Chemical Genomics, University of Michigan"
#> [165] "Center for Natural Product Technologies at UIC (CENAPT)"
#> [166] "CF Plus Chemicals"
#> [167] "ChangChem"
#> [168] "Changzhou Highassay Chemical Co., Ltd"
#> [169] "Changzhou Naide Chemical"
#> [170] "ChEBI"
#> [171] "Chem-Impex International, Inc."
#> [172] "Chem-Space.com Database"
#> [173] "Chemaphor Chemical Services"
#> [174] "ChemBank"
#> [175] "Chembase.cn"
#> [176] "ChemBioBank"
#> [177] "ChEMBL"
#> [178] "ChemBlock"
#> [179] "ChemBridge"
#> [180] "Chemchart"
#> [181] "ChemDB"
#> [182] "ChemDiv"
#> [183] "Chemenu Inc."
#> [184] "ChemExper Chemical Directory"
#> [185] "ChemFaces"
#> [186] "ChemFish Tokyo Co., Ltd."
#> [187] "Chemhere"
#> [188] "Chemical Biology Department, Max Planck Institute of Molecular Physiology"
#> [189] "Chemical Carcinogenesis Research Information System (CCRIS)"
#> [190] "chemical genetic matrix"
#> [191] "Chemical Probes Portal"
#> [192] "Chemical Synthesis Database"
#> [193] "ChemIDplus"
#> [194] "Chemieliva Pharmaceutical Co., Ltd"
#> [195] "ChemieTek"
#> [196] "Cheminformatics Friedrich-Schiller-University Jena"
#> [197] "ChemLabIndex"
#> [198] "ChemMol"
#> [199] "Chemodex Ltd."
#> [200] "Chemoproteomic Metabolic Pathway Resource, Scripps University"
#> [201] "Chemotion"
#> [202] "ChemProbes"
#> [203] "ChemShuttle"
#> [204] "Chemsoon"
#> [205] "ChemSpider"
#> [206] "ChemTik"
#> [207] "ChemWise"
#> [208] "Chen Lab, School of Medicine, Emory University"
#> [209] "CHESS fine organics"
#> [210] "China MainChem Co., Ltd"
#> [211] "Chiralblock Biosciences"
#> [212] "CHIRALEN"
#> [213] "Chirial Bio-material Co., Ltd."
#> [214] "Chiron AS"
#> [215] "Chris Southan"
#> [216] "Chung Lab, Department of Pediatrics, Emory University"
#> [217] "Circadian Research, Kay Laboratory, University of California at San Diego (UCSD)"
#> [218] "Ciulli Lab, Division of Biological Chemistry and Drug Discovery, University of Dundee"
#> [219] "Clearsynth"
#> [220] "Clinivex"
#> [221] "CLRI (CSIR)"
#> [222] "CMLD-BU"
#> [223] "Collaborative Drug Discovery, Inc."
#> [224] "Columbia University Molecular Screening Center"
#> [225] "Combi-Blocks"
#> [226] "Comparative Toxicogenomics Database (CTD)"
#> [227] "Compass Remediation Chemicals"
#> [228] "Cooke Chemical Co., Ltd"
#> [229] "CoreSyn"
#> [230] "Corson Lab, School of Medicine, Indiana University"
#> [231] "Cosutin Industrial"
#> [232] "Creasyn Finechem"
#> [233] "Creative Biogene"
#> [234] "Creative Biolabs"
#> [235] "Creative Enzymes"
#> [236] "Creative Proteomics"
#> [237] "CreativePeptides"
#> [238] "Crooks Lab, College of Pharmacy, University of Arkansas for Medical Sciences"
#> [239] "Crystallography Open Database (COD)"
#> [240] "CSNpharm"
#> [241] "Cure First"
#> [242] "cyandye llc"
#> [243] "Cyclic PharmaTech"
#> [244] "CYH Pharma"
#> [245] "CymitQuimica"
#> [246] "Dao Fu Chemical"
#> [247] "DAOGE BIOPHARMA"
#> [248] "Davey Lab, Department of Microbiology, NEIDL, Boston University"
#> [249] "Day Biochem"
#> [250] "DC Chemicals"
#> [251] "Debye Scientific Co., Ltd"
#> [252] "Denison Lab, Department of Environmental Toxicology, UC Davis"
#> [253] "Department of drug chemistry, Lithuanian University of Health Sciences"
#> [254] "Department of Molecular Cell Biology, Weizmann Institute of Science"
#> [255] "Department of Pharmacy, LMU"
#> [256] "DerMardirossian Lab, San Diego Biomedical Research Institute"
#> [257] "Dharmacon, a Horizon Discovery Group company"
#> [258] "Diabetic Complications Screening"
#> [259] "DiRusso Lab, Biochemistry Department, University of Nebraska"
#> [260] "DiscoveryGate"
#> [261] "Domainex"
#> [262] "Dong Lab, School of Life Science and Biotechnology, Dalian University of Technology"
#> [263] "Dr. Anitha Jabamalairaj, Department of Biotechnology,E-YUVA Centre, Anna University, Chennai"
#> [264] "Drosophila RNAi Screening Center (DRSC)"
#> [265] "Drug Induced Liver Injury Rank (DILIrank) Dataset"
#> [266] "DrugBank"
#> [267] "DrugCentral"
#> [268] "DSL Chemicals"
#> [269] "DTP/NCI"
#> [270] "EAWAG Biocatalysis/Biodegradation Database"
#> [271] "ECI Group, LCSB, University of Luxembourg"
#> [272] "EDASA Scientific"
#> [273] "Egon Willighagen, Department of Bioinformatics - BiGCaT, Maastricht University"
#> [274] "eHeterocycles Ltd"
#> [275] "eInhibitors"
#> [276] "Elizabeth's Lab, Sri Ramachandra Institute of Higher Education and Research (SRIHER) (DU)"
#> [277] "Elsa Biotechnology"
#> [278] "EMD Biosciences"
#> [279] "EMD Millipore"
#> [280] "Eminent Biosciences"
#> [281] "Emory University Molecular Libraries Screening Center"
#> [282] "Enamine"
#> [283] "Ennopharm"
#> [284] "eNovation Chemicals"
#> [285] "enQuireBio"
#> [286] "enviPath"
#> [287] "EPA DSSTox"
#> [288] "EPA Substance Registry Services"
#> [289] "Erezrtech"
#> [290] "Esther Woon lab, National University of Singapore"
#> [291] "ET Co.,Ltd."
#> [292] "EvitaChem"
#> [293] "Excel-Asia"
#> [294] "Excenen Pharmatech"
#> [295] "Exclusive Chemistry Ltd"
#> [296] "Eximed Laboratory"
#> [297] "Expert Synthesis Solutions"
#> [298] "fcenuba"
#> [299] "FChemicals"
#> [300] "FDA Controlled Substance Staff"
#> [301] "FDA Global Substance Registration System (GSRS)"
#> [302] "Fermalogic"
#> [303] "Fernandez-Hernando Lab, Department of Comparative Medicine, Yale University"
#> [304] "Fine Organic Chemistry Lab (LQOF), Universidade Estadual Paulista (Unesp)"
#> [305] "Finetech Industry Limited"
#> [306] "Finley and King Labs, Harvard Medical School"
#> [307] "Fisher Chemical"
#> [308] "Fisher Drug Discovery Resource Center"
#> [309] "FivePhoton/Pacific Ion"
#> [310] "Fluor-Probes"
#> [311] "Fluoropharm Co.,Ltd"
#> [312] "FondChemical Co., Ltd"
#> [313] "ForeChem"
#> [314] "Fornace Lab, Georgetown University Medical Center"
#> [315] "Founder Pharma"
#> [316] "Fragmenta"
#> [317] "Fredberg Lab, Harvard T.H. Chan School of Public Health"
#> [318] "Frinton Laboratories"
#> [319] "Fumizol Ltd"
#> [320] "Funakoshi"
#> [321] "FUSC"
#> [322] "FutureChem"
#> [323] "Gademann Lab, Department of Chemistry, University of Zurich"
#> [324] "Gallagher Lab, School of Chemistry, University of Bristol"
#> [325] "Ganolix LifeScience"
#> [326] "Garg Lab, Department of Chemistry and Biochemistry, UCLA"
#> [327] "Genentech"
#> [328] "Genetic Toxicology Data Bank (GENE-TOX)"
#> [329] "Genome Instability in Tumors (B420) group, DKFZ"
#> [330] "Georganics"
#> [331] "GFS Chemicals"
#> [332] "GL Biochem"
#> [333] "GlaxoSmithKline (GSK)"
#> [334] "Glentham Life Sciences Ltd."
#> [335] "GLIDA, GPCR-Ligand Database"
#> [336] "Glixx Labs Inc"
#> [337] "Gloriam Group: Computational Receptor Biology - Department of Drug Design and Pharmacology, University of Copenhagen"
#> [338] "GlyTouCan Project"
#> [339] "GNF / Scripps Winzeler lab"
#> [340] "Golm Metabolome Database (GMD), Max Planck Institute of Molecular Plant Physiology"
#> [341] "Google Patents"
#> [342] "Grape King Bio"
#> [343] "Greatcell Solar Materials"
#> [344] "Grechko Lab, Department of Pharmacology and Bioinformatics, Volgograd State Medical University"
#> [345] "Gregory Genta-Jouve, University Paris Descartes"
#> [346] "Gregory J. Crowther"
#> [347] "Gruechem Pharm"
#> [348] "Gulick Lab, Department of Structural Biology, University at Buffalo"
#> [349] "Guri Giaever, Pharmaceutical Sciences, University of British Columbia"
#> [350] "Hairui Chemical"
#> [351] "Halochem"
#> [352] "Hangzhou APIChem Technology"
#> [353] "Hangzhou Trylead Chemical Technology"
#> [354] "Hanmi"
#> [355] "HDH Pharma"
#> [356] "Hefei Hirisun Pharmatech Co., Ltd"
#> [357] "Hello Bio"
#> [358] "Herbest Bio-Tech"
#> [359] "Heterocyclics Research Chemicals & Building blocks"
#> [360] "Heteroz LLC"
#> [361] "Hoffman Fine Chemicals"
#> [362] "Hopax Fine Chemicals"
#> [363] "Horrigan Lab, Baylor College of Medicine"
#> [364] "Human Metabolome Database (HMDB)"
#> [365] "HUMGENEX"
#> [366] "Hunan Chemfish Pharmaceutical Co., Ltd."
#> [367] "Hunan Huateng Pharmaceutical Co., Ltd."
#> [368] "Iain Fraser"
#> [369] "IBM"
#> [370] "ICCB-Longwood Screening Facility, Harvard Medical School"
#> [371] "ichemcluster"
#> [372] "iChemical Technology USA Inc"
#> [373] "IHU Mediterranee Infection"
#> [374] "Immune Epitope Database (IEDB)"
#> [375] "Immunology Lab, Department of Biotechnology, Calicut University"
#> [376] "InFarmatik"
#> [377] "InfectX Consortium"
#> [378] "Infinium PharmaChem Pvt Ltd"
#> [379] "Inhibitor 2"
#> [380] "Innogen Pharmaceutical Technology Co., Ltd."
#> [381] "Innovapharm"
#> [382] "Innovative Therapeutics Lab"
#> [383] "Insect Molecular Biology Lab, Department of Environmental Biotechnology, Bharathidasan University"
#> [384] "INSERM, Institut National de la Sante et de la Recherche Medicale"
#> [385] "Iodochem"
#> [386] "Irvine Chemistry Lab"
#> [387] "Isca Biochemicals"
#> [388] "Isoprenoids"
#> [389] "ISpharm"
#> [390] "iThemba Pharmaceuticals"
#> [391] "IUPHAR/BPS Guide to PHARMACOLOGY"
#> [392] "J&H Chemical Co.,ltd"
#> [393] "J&W PharmLab"
#> [394] "Jackson Lab, Gurdon Institute, University of Cambridge"
#> [395] "Jamson Pharmachem Technology"
#> [396] "Japan Chemical Substance Dictionary (Nikkaji)"
#> [397] "Japan Material Technologies Corporation"
#> [398] "Jaspars Lab, Marine Biodiscovery Centre, Aberdeen University"
#> [399] "Johari, Chetia Lab, Pharmaceutical Sciences, Dibrugarh University and N.C.Barua, Natural Products, NEIST"
#> [400] "Johns Hopkins Ion Channel Center"
#> [401] "Joseph Lab, Department of Biotechnology, University of Calicut"
#> [402] "Junyuan Petroleum Group"
#> [403] "KCS Online"
#> [404] "KEGG"
#> [405] "Keith Lab, Institute of Cancer Science, University of Glasgow"
#> [406] "Kerry Masterson, UC Davis"
#> [407] "Key Organics/BIONET"
#> [408] "Kilo Biotech"
#> [409] "Kinasechem LTD"
#> [410] "King Scientific"
#> [411] "Kingston Chemistry"
#> [412] "Kode Lab, Tumor Immunology & Immunotherapy Group, Advanced Centre for Treatment, Research & Education in Cancer (ACTREC), Tata Memorial Centre"
#> [413] "Krishnasamy Nithya, Chinnasamy Muthukumar, Dhanasekaran Dharumadurai"
#> [414] "KU Outreach Library, The University of Kansas"
#> [415] "KUMGM"
#> [416] "KunShan HS Chemicals Co., Ltd."
#> [417] "Lab CT"
#> [418] "LabNetwork, a WuXi AppTec Company"
#> [419] "Laboratorio de Genomica e Expressao (LGE), UNICAMP"
#> [420] "Laboratory of Environmental Genomics, Carolina Center for Computational Toxicology, University of North Carolina at Chapel Hill"
#> [421] "Laboratory of organic synthesis and biological activity, Institute of Natural Resources Chemistry"
#> [422] "labseeker"
#> [423] "Lan Pharmatech"
#> [424] "Lancrix Chemicals"
#> [425] "Latoxan"
#> [426] "LeadScope"
#> [427] "LEAPCHEM"
#> [428] "LEO BIOCHEM"
#> [429] "Lewis Laboratory, University of Nebraska Medical Center"
#> [430] "LGC Standards"
#> [431] "Life Chemicals"
#> [432] "Life Technologies, Applied Biosystems, Ambion"
#> [433] "LIPID MAPS"
#> [434] "LipidEv"
#> [435] "Liu Zhi-Jie Lab, Molecular Imaging Department, iHuman Institute, ShanghaiTech University"
#> [436] "LKT Labs"
#> [437] "Lorad Chemical Corporation"
#> [438] "Lorance Lab, Chemistry Department, Vanguard University"
#> [439] "Luminescence Technology Corp. (Lumtec)"
#> [440] "M4K Pharma"
#> [441] "Macsen Labs"
#> [442] "Martin-Cabrejas Lab, Instituto de Investigacion en Ciencias de la Alimentacion, Universidad Autonoma de Madrid"
#> [443] "MassBank Europe"
#> [444] "MassBank of North America (MoNA)"
#> [445] "Matreya LLC"
#> [446] "Matrix Scientific"
#> [447] "Maxim A. Dubinnyi, IBCH RAS"
#> [448] "McMaster CMCB"
#> [449] "Mcule"
#> [450] "MedChemexpress MCE"
#> [451] "Meena Lab, CSIR-Central Salt & Marine Chemicals Research Institute"
#> [452] "Megazyme"
#> [453] "Meiler Lab, Vanderbilt University"
#> [454] "Metabolomics Workbench"
#> [455] "MetonChem small molecules for drug research"
#> [456] "Meyer Lab, Department of Chemical and Systems Biology, Stanford University"
#> [457] "MIC Scientific"
#> [458] "MicroCombiChem GmbH"
#> [459] "Milbrandt Lab, Department of Genetics, Washington University School of Medicine"
#> [460] "Milestone Pharmtech USA Inc."
#> [461] "Milliken-SiVance"
#> [462] "Milwaukee Institute for Drug Discovery"
#> [463] "Mittal Dhatu Rashayan Udyog"
#> [464] "MLSMR"
#> [465] "MolCore BioPharmatech"
#> [466] "Moldb"
#> [467] "Molecular Imaging and Contrast Agent Database (MICAD)"
#> [468] "Molecular Imaging Database (MOLI)"
#> [469] "Molecular Libraries Program, Specialized Chemistry Center, University of Kansas"
#> [470] "Molecular Pharmacology Branch, DTP, NCI"
#> [471] "Molecule Market"
#> [472] "Molepedia"
#> [473] "MolMall"
#> [474] "MolPort"
#> [475] "Motorpharma Ltd."
#> [476] "MP Biomedicals"
#> [477] "Mrinalini Singh, Department of Botany, Nirmala College"
#> [478] "MSU Solanum Trichome Project"
#> [479] "MTDP"
#> [480] "MuseChem"
#> [481] "Mutabilis"
#> [482] "MycoMagic Biotech. Co., Ltd."
#> [483] "Nanda Kumar Yellapu, Bhaskar Matcha, Department of Zoology, Sri Venkateswara University, Tiruapati, India"
#> [484] "Nangia Group, Syracuse University"
#> [485] "Nanjing Kaiyuan Biochemical Engineering Co.,Ltd."
#> [486] "NanJing LISKON Biological Technology Co.,ltd"
#> [487] "Nanjing Pharmaceutical Factory"
#> [488] "Nantong Baihua Bio-Pharmaceutical Co., Ltd"
#> [489] "National Center for Advancing Translational Sciences (NCATS)"
#> [490] "Nature Catalysis"
#> [491] "Nature Chemical Biology"
#> [492] "Nature Chemistry"
#> [493] "Nature Communications"
#> [494] "Nature Portfolio Journals"
#> [495] "Nature Science Technologies Ltd"
#> [496] "Nature Synthesis"
#> [497] "NCBI ProbeDB"
#> [498] "NCBI Structure"
#> [499] "NEQUIM - Chemoinformatics Group"
#> [500] "NextBio"
#> [501] "NextMove Biologics"
#> [502] "NextMove Software"
#> [503] "Nextpeptide"
#> [504] "NIAID ChemDB"
#> [505] "NIH Clinical Collection"
#> [506] "NIH/NCATS RNAi"
#> [507] "NINDS Approved Drug Screening Program"
#> [508] "NIST Chemistry WebBook"
#> [509] "NIST Mass Spectrometry Data Center"
#> [510] "Nitric Oxide Research, National Cancer Institute (NCI)"
#> [511] "NKI-AvL"
#> [512] "NMMLSC"
#> [513] "NMR and Structure Analysis Research Group, Department of Organic and Macromolecular Chemistry, Ghent University"
#> [514] "NMRShiftDB"
#> [515] "NOF"
#> [516] "NORMAN Suspect List Exchange"
#> [517] "Novartis Institutes for BioMedical Research"
#> [518] "NovoSeek"
#> [519] "NTZ"
#> [520] "Nuclear Receptor Signaling Atlas (NURSA)"
#> [521] "Nutritional Improvement of Crops, International Centre for Genetic Engineering and Biotechnology (ICGEB) - New Delhi"
#> [522] "Nyati Lab, University of Michigan Medical School"
#> [523] "Oakwood Products"
#> [524] "OChem"
#> [525] "OlainFarm JSC"
#> [526] "Omicron Biochemicals, Inc."
#> [527] "OpalOrga"
#> [528] "Organofuel Sweden"
#> [529] "ORST SMALL MOLECULE SCREENING CENTER"
#> [530] "Ossila"
#> [531] "OtavaChemicals"
#> [532] "OXCHEM CORPORATION"
#> [533] "P. Ravikumar, M. Jeyam and G. Shalini, Dept.of Bioinformatics, Bharathiar University"
#> [534] "P3 BioSystems"
#> [535] "Paczesny and Yang Labs, IUPUI and University of Michigan"
#> [536] "Pan Lab, Icahn School of Medicine at Mount Sinai"
#> [537] "PANACHE"
#> [538] "Paragos"
#> [539] "Parchem"
#> [540] "Parkway Scientific"
#> [541] "PATENTSCOPE (WIPO)"
#> [542] "Paul Baures"
#> [543] "PCMD"
#> [544] "PDSP"
#> [545] "PENN-ABS"
#> [546] "PennChem-GAM"
#> [547] "PeptART"
#> [548] "PepTech Corp."
#> [549] "PERA Research Program"
#> [550] "Peterson Lab, Genentech"
#> [551] "Petrascheck Lab, The Scripps Reserach Institute, Department of Molecular Medicine"
#> [552] "Petukhov Lab, University of Illinois at Chicago, Department of Medicinal Chemistry"
#> [553] "Pharmacogenomics_MK Lab"
#> [554] "Pharmacoinformatics Research Group Wien"
#> [555] "PharmaSynth"
#> [556] "Phion Ltd"
#> [557] "Pi Chemicals"
#> [558] "Pistoia Alliance DataFAIRy Bioassay Pilot"
#> [559] "Polimerbio Chemicals"
#> [560] "PoLyInfo"
#> [561] "Polyorganix"
#> [562] "Polyplus"
#> [563] "Pomerantz Lab, Temple University Lewis Katz School of Medicine"
#> [564] "Pook Lab, Liggins Institute, Waipapa Taumata Ra - the University of Auckland"
#> [565] "PorphyChem"
#> [566] "Porsechemical"
#> [567] "Poulsen Lab, Department of Chemistry, Aarhus University"
#> [568] "Prasad Lab, JSS Academy of Higher Education and Research, Mysore"
#> [569] "priyadharshini, sabarathinam, angayarkanni, murugesh, palaniswamy"
#> [570] "Probes & Drugs portal"
#> [571] "Prof. Malboobi, Plant Biotechnology Lab, National Institute of Genetic Engineering and Biotechnology"
#> [572] "Prof. Mathan Ramesh, Toxicology Lab, Bharathiar University"
#> [573] "Protein Data Bank in Europe (PDBe)"
#> [574] "ProteoChem"
#> [575] "Prous Science Drugs of the Future"
#> [576] "PubChem Reference Collection"
#> [577] "Pugazhvendan Lab, Annamalai University"
#> [578] "PurePEG"
#> [579] "QIAGEN"
#> [580] "Qingdao Truelight Functional Materials Technology Co., Ltd."
#> [581] "Qingdao Wanyuan Mountain Biotech Co.,Ltd"
#> [582] "Quadriga BioSciences, Inc."
#> [583] "R&D Chemicals"
#> [584] "R.Sathishkumar,Phytomatics Laboratory, Department of Bioinformatics, Bharathiar University"
#> [585] "Race Chemical"
#> [586] "Ralph Tripp Lab, Department of Infectious Diseases, College of Veterinary Medicine at The University of Georgia"
#> [587] "Raney Lab, University of Arkansas for Medical Sciences (UAMS)"
#> [588] "Rangan Lab, Department of Biotechnology, IIT Guwahati"
#> [589] "Rare Chemicals GmbH, Germany"
#> [590] "Raushel Lab, Department of Chemistry, Texas A&M University"
#> [591] "Reddy N Reddy Pharmaceuticals"
#> [592] "Regis Technologies"
#> [593] "RESOLUTE - Research Empowerment on Solute Carriers"
#> [594] "Retaj Chemicals"
#> [595] "Rieke Metals, LLC"
#> [596] "RIKEN Natural Products Depository (RIKEN NPDepo)"
#> [597] "Roche Lab, Chemistry and Biochemistry Department, Florida Atlantic University"
#> [598] "RoCo"
#> [599] "Rosewachem"
#> [600] "RR Scientific"
#> [601] "RSChem, LLC"
#> [602] "Ruiao Bio (PEG Linker Manufacturer)"
#> [603] "Ruthenotope"
#> [604] "s-abscisicacid.com"
#> [605] "S.GURUDEEBAN,T.RAMANATHAN & K.SATYAVANI, Marine Medicinal Plant Biotechnology Laboratory, Faculty of Marine Sciences, Annamalai University"
#> [606] "Salvino Lab, The Wistar Institute"
#> [607] "Santa Cruz Biotechnology, Inc."
#> [608] "Santagata Laboratory - Brigham and Women's Hospital and Harvard Medical School"
#> [609] "Santai Labs"
#> [610] "Santiago lab"
#> [611] "Sarchem Laboratories, Inc."
#> [612] "Sarex Overseas Div of Saraf chemicals Pvt.Ltd."
#> [613] "SASTRA University, Quorum sensing and Peptidomimetics Laboratory"
#> [614] "Sattelle Laboratory, UCL Respiratory, Division of Medicine, University College London"
#> [615] "SB-PEPTIDE"
#> [616] "SCRIPDB"
#> [617] "Sean Brady Lab, Laboratory of Genetically Encoded Small Molecules, The Rockefeller University"
#> [618] "SelectLab Chemicals GmbH"
#> [619] "Selleck Chemicals"
#> [620] "SGCOxCompounds"
#> [621] "SGCStoCompounds"
#> [622] "SHANDONG OCTAGON CHEMICALS LIMITED"
#> [623] "Shandong Youbang Biochemical"
#> [624] "Shanghai FWD Chemicals Limited"
#> [625] "Shanghai Hanhong Scientific"
#> [626] "Shanghai Institute of Organic Chemistry"
#> [627] "Shanghai Mathcon Pharmaceutical Co.,LTD."
#> [628] "Shanghai Send Pharmaceutical Technology Co., Ltd"
#> [629] "Shanghai Sinofluoro Chemicals Co., Ltd"
#> [630] "Shanghai Tauto Biotech Co., Ltd"
#> [631] "Shanghai Yuji Sifluo Co., Ltd."
#> [632] "Shangyu Catsyn Co., Ltd."
#> [633] "Shanmugaiah Lab, Department of Microbial Technology, Madurai Kamaraj University"
#> [634] "Shape Chem"
#> [635] "Shapiro Lab, Department of Biochemistry, University of Illinois"
#> [636] "Sharma Lab, Dr. D. Y. Patil Vidyapeeth, Pune, MH, India"
#> [637] "SharyPharm"
#> [638] "Shenzhen Nexconn Pharmatechs. Ltd"
#> [639] "Shiguo Chen Lab, Nanjing Agricultural University"
#> [640] "Shochem Co.,Ltd"
#> [641] "Sichuan Hengkang Science and Technology Development Co.,Ltd."
#> [642] "Sierra Bioresearch"
#> [643] "Sigma-Aldrich"
#> [644] "Sinfoo Biotech"
#> [645] "Sinofi Ingredients"
#> [646] "Sintim Lab, Department of Chemistry, Purdue University"
#> [647] "Skinner-Adams Lab, Griffith Institute for Drug Discovery"
#> [648] "SKKU-NRT"
#> [649] "SLI Technologies, Inc"
#> [650] "SLING Consortium"
#> [651] "Smaill Lab, Auckland Cancer Society Research Centre"
#> [652] "Small Molecule Screening Facility, UW Madison"
#> [653] "Smartox Biotechnology venoms and peptides"
#> [654] "SMID"
#> [655] "Smolecule"
#> [656] "SMT Research Ltd."
#> [657] "Snyder Lab, Drexel University"
#> [658] "Solanum Trichome Project"
#> [659] "Southern Research Institute"
#> [660] "Southern Research Specialized Biocontainment Screening Center"
#> [661] "SPECIFIC POLYMERS (SP)"
#> [662] "Specs"
#> [663] "Spectra Group Synthetics"
#> [664] "Speranza Chemical Co., Ltd."
#> [665] "SpiroChem"
#> [666] "Springer Nature"
#> [667] "SpringerMaterials"
#> [668] "SQUARIX GmbH"
#> [669] "SRIRAMCHEM"
#> [670] "SRMLSC"
#> [671] "Starshine Chemical"
#> [672] "Strem Chemicals, Inc."
#> [673] "Structural Genomics Consortium"
#> [674] "Structural Genomics Consortium (SGC) Toronto"
#> [675] "Sun-shine Chemical"
#> [676] "Suntto Chemical"
#> [677] "Sunwain"
#> [678] "Sunway Pharm"
#> [679] "SureChEMBL"
#> [680] "Suryansh Pharmachem"
#> [681] "Suzhou GeAo New Materials Co.,Ltd"
#> [682] "Suzhou Health Chemicals Co., Ltd."
#> [683] "Symbol Nomenclature for Glycans (SNFG) Reference Collection"
#> [684] "Synapharm Industrial Synthesis"
#> [685] "Synblock Inc"
#> [686] "SYNCHEM OHG"
#> [687] "Syncom"
#> [688] "SynHet - Synthetic Heterocycles"
#> [689] "SynInnova Laboratories Inc."
#> [690] "SynQuest Laboratories"
#> [691] "Syntech Labs"
#> [692] "Syntechem"
#> [693] "Syntharise"
#> [694] "Synthese Nord"
#> [695] "Synthesis With Catalysts Pvt. Ltd."
#> [696] "Synthink Research Chemicals"
#> [697] "Synthonix, Inc."
#> [698] "Syntree"
#> [699] "T&J Chemicals (Singapore)"
#> [700] "Tanyunchem"
#> [701] "TargetMol"
#> [702] "Taunton Lab, Cellular Molecular Pharmacology, UCSF"
#> [703] "TB Discovery Research, Infectious Disease Research Institute"
#> [704] "TCI (Tokyo Chemical Industry)"
#> [705] "ten Dijke Lab, Leiden University Medical Center"
#> [706] "Tenova Pharmaceuticals Inc"
#> [707] "Tetrahedron Scientific Inc"
#> [708] "TFT Nano Center"
#> [709] "THE BioTek"
#> [710] "The Cambridge Structural Database"
#> [711] "The Genomics Institute of the Novartis Research Foundation (GNF)"
#> [712] "The Natural Products Atlas"
#> [713] "The Scripps Research Institute Molecular Screening Center"
#> [714] "The University of Alabama Libraries"
#> [715] "Therapeutic Target Database (TTD)"
#> [716] "Thermo Fisher Scientific"
#> [717] "Thieme Chemistry"
#> [718] "Thomson Pharma"
#> [719] "Thoreauchem"
#> [720] "TimTec"
#> [721] "Tocopharm"
#> [722] "Tocris Bioscience"
#> [723] "TOKU-E Company"
#> [724] "Toref Standards"
#> [725] "Total TOSLab Building-Blocks"
#> [726] "Tox21"
#> [727] "ToxPlanet"
#> [728] "Tractus"
#> [729] "Trichem Laboratories (Bombay) Pvt. Ltd."
#> [730] "TripleBond"
#> [731] "Trippier Lab, School of Pharmacy, Texas Tech UHSC"
#> [732] "True PharmaChem"
#> [733] "TubePharm"
#> [734] "Twinhang OU"
#> [735] "Tyger Scientific"
#> [736] "U-M Center for Drug Repurposing"
#> [737] "Uchem Meditech"
#> [738] "UCL-Wolfson Drug Discovery"
#> [739] "UCLA Molecular Screening Shared Resource"
#> [740] "UCSC Chemical Screening Center"
#> [741] "UCSF-DeRisi Lab"
#> [742] "UMN Masonic Cancer Center Analytical Biochemistry Shared Resource"
#> [743] "UniCarbKB"
#> [744] "UNITED QUANTUM FACTORY (COC)"
#> [745] "University of Iowa High-Throughput Screening Core (UIHTS)"
#> [746] "University of Kansas High Throughput Screening Laboratory"
#> [747] "University of Pittsburgh Molecular Library Screening Center"
#> [748] "UOM Winterburn Research Group"
#> [749] "Up-Fluorochem"
#> [750] "UPCMLD"
#> [751] "UTHSCSA"
#> [752] "UVCBs and Multi-Constituent Substances (MCS) Committee"
#> [753] "Valliscor"
#> [754] "Van Aroma"
#> [755] "Van Der Es Lab, Leiden Academic Centre For Drug Research (LACDR)"
#> [756] "Vanderbilt High Throughput Screening Facility"
#> [757] "Vanderbilt Laboratory for Biosynthetic Studies"
#> [758] "Vanderbilt Specialized Chemistry Center"
#> [759] "Vanderbilt University Medical Center"
#> [760] "VanderVen Lab, College of Veterinary Medicine, Cornell University"
#> [761] "VAV Life Sciences Pvt. Ltd."
#> [762] "Vesino Industrial Co., Ltd"
#> [763] "Vichem Chemie Ltd."
#> [764] "Victor Tsetlin Lab, Institute of Bioorganic Chemistry RAS"
#> [765] "Victorian Centre for Functional Genomics, Peter MacCallum Cancer Centre"
#> [766] "Vidya Lab, Department of Biotechnology, RV College of Engineering, Bengaluru"
#> [767] "VIT University"
#> [768] "Vitas-M Laboratory"
#> [769] "Viva Corporation"
#> [770] "VladaChem"
#> [771] "VTT Technical Research Centre of Finland (CSMA)"
#> [772] "VWR, Part of Avantor"
#> [773] "W&J PharmaChem"
#> [774] "Wade Research Foundation"
#> [775] "Wagner Laboratory - University of California, San Diego"
#> [776] "Wald Lab, School of Medicine, Case Western Reserve University"
#> [777] "WashU High Throughput Screening Center"
#> [778] "Watanabe Chemical Ind."
#> [779] "Watec Laboratories"
#> [780] "Watson International Ltd"
#> [781] "Web of Science"
#> [782] "Wenzhou Medical University"
#> [783] "West Coast Metabolomics Center-UC Davis"
#> [784] "Wiemer Lab"
#> [785] "Wikidata"
#> [786] "WikiPathways"
#> [787] "Wiley"
#> [788] "Wiley Companies (formerly Organic Technologies)"
#> [789] "Wilshire Technologies"
#> [790] "Win-Win Chemical"
#> [791] "Wolschendorf Lab, School of Medicine, University of Alabama at Birmingham"
#> [792] "Wolves R&D chemical"
#> [793] "Wong's Lab, Department of Immunology, School of Medical Sciences, Health Campus, Universiti Sains Malaysia"
#> [794] "Wright Lab, Michael G DeGroote Institute for Infectious Disease Research, Department of Biochemistry & Biomedical Sciences, McMaster University"
#> [795] "Wubei-Biochem"
#> [796] "Wuhan Atomole Chemicals Co., Ltd."
#> [797] "Wuhan Korobio Chemicals Co., Ltd."
#> [798] "Wutech"
#> [799] "Xianzhang Bu lab, School of Pharmaceutucal Sciences, Sun Yat-sen University"
#> [800] "Xiaojiang Lab, Kunming Institute of Botany, CAS"
#> [801] "Xinjiang Plants Resource Chemistry key Laboratory"
#> [802] "Xlinebio"
#> [803] "xPharm: The Comprehensive Pharmacology Reference"
#> [804] "Yeast Natural Products Laboratory"
#> [805] "Yick-Vic Chemicals & Pharmaceuticals (HK) Ltd."
#> [806] "Yongcheng Song lab at Baylor College of Medicine"
#> [807] "Yuhao Chemical"
#> [808] "Zancheng Functional Chemicals"
#> [809] "zealing chemical"
#> [810] "ZeoliteMin"
#> [811] "ZeroPM - Zero Pollution of Persistent, Mobile Substances"
#> [812] "Zhuorui Chemical Technology Co.,Ltd"
#> [813] "ZINC"
#> [814] "Zjartschem"
#> [815] "Zoeller Lab, School of Medicine, Boston University"Practical Applications The get_all_sources function can be applied in various contexts, such as:
- Identifying the range of contributors to the PubChem database, which can be useful for meta-analyses or data provenance studies.
- Analyzing the diversity of data sources in terms of geographical distribution, type of institution (academic, industrial, governmental), and scope of contribution.
- Integrating source information into chemical databases or informatics tools for enhanced data transparency and traceability.