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Chemical Names


2D structures

3D structures

SMILES strings

SMILES strings - 237,771 structures in SMILES format. This database contains essentially all open structures in the NCI database up until about June, 1995. It includes metal-containing compounds and other 'weird stuff'. It is therefore up to the user to ascertain the usefulness of any of these SMILES strings for the intended purpose. Because different conversion programs produce different output, two versions of the SMILES database are provided.

Converted using Babel

Converted using CACTVS

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