Some Guidelines for the Creation of Chemical Compound Databases

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Salts

For organic compounds provide the salt information in the structure instead of in the notes. Buyers can use exact fragment search to find all available forms of the compound.

Examples:


Mixtures

Enter all components. If needed, specify details (e.g. fractions) in notes or in a special field.

Examples:


Homologues

Draw out all homologues. The buyer usually is interested in a particular compound. Should they be interested in more homologues, they can find them by drawing appropriate structure search query.

Example:


  • C-(CH2)n-CH≡CH-(CH2)m-CH≡CH-(CH2)k-CH3

R-groups

Don't use R-groups. They should be used only in structure search criteria, not as catalog entries.

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Isomers

Structural Isomers

Make a new database entry for each isomer. If they are inter-converting, as in the example of 2'/3'-(N-methyl-anthraniloyl)-adenosine-5'-triphosphate, triethylammonium salt from Jena Bioscience, you can also draw them as a mixture.


Stereoisomers

Mixtures of stereo-isomers can be treated as other mixtures.


Tautomers

Use the tautomer which you believe is the major species. You don't need to take any other special action. We offer users an option to search for tautomers.


2019 MolPort, v3.07, release date 17-07-2019 14:00 (+0200). All rights reserved.
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