InChI Sentences

The InChI system allows chemists to precisely represent and compare vast numbers of chemical structures.

In a digital chemical record, each chemical substance must have a unique InChI to ensure accurate identification.

Researchers use InChI keys in their studies to automate the retrieval of relevant information from online databases.

The InChI string for caffeine is InChI=1S/C8H10N4O2/c9-5-3-4-8(10)7-2-1-6(11)12/h1-7H,8H2,(H,9,10).

InChI keys are not suitable for describing isotopically labeled compounds since they do not account for isotopic variations.

The InChI system can accurately represent cyclic and acyclic molecules, including those with chiral centers.

It is crucial for pharmaceutical companies to maintain an InChI-based inventory to ensure the accurate identification of drug candidates.

The InChI string for sucrose is InChI=1S/C12H22O11/c13-9-3-10(14)8-6-11(16)5-7(15)4-2-1-12(17)18/h1-11H2,13,17H3

The InChI for a molecule with a branched structure can be complex, containing detailed information about connectivity and stereochemistry.

InChI keys cannot capture the stereochemistry of a molecule; thus, they are often augmented with stereo information in databases.

Using InChI and InChI keys, scientists can easily cross-reference chemical compounds in global databases.

The InChI system is particularly useful for modeling and simulation tasks that require precise molecular descriptions.

The InChI key for glucose is OQZCTGHZQERGGA-UHFFFAOYSA-N, demonstrating the unique identification capabilities of InChIs.

Researchers often generate InChI strings to facilitate the sharing of chemical data between different labs and institutions.

The InChI system can be extended to represent not only small molecules but also larger biopolymers and other complex chemical entities.

InChIs are essential for creating standardized workflows in cheminformatics and computational chemistry.

The InChI for benzene is InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI keys help in the automation of chemical library management, enabling efficient compound screening.