Technical Documentation => Compound Fields

Compound Fields


Description

Compounds are described by the chemical structure, further text and numerical fields. The name of these further fields are used for input of new data to a database (Edit Compound, Import SDF, etc.).

All fields have a short and long name. The short name is similar to the field abbreviation used by Chemical Abstract Service (CAS). The usage is to write field name and content in one line:


Picture: Edit Compound window enables ease insert compound information fields.

Examples:
CN toluene
CN methyl benzene
CN Toluol
MF C7H8 

Fields Description

Short Explanation
MOLNO, NO Registration number of the compound given by the user. ''NO" is used only in the 'Edit Compound' window. For input via file or any other import, use "MOLNO".Valid entries are integers > 0 Only one entry can be given to a compound.
RN CAS-RN  Chemical Abstract registration number for compounds. Valid entries are as 12345-67-9, according to the specification of CAS.Only one entry can be given to a compound.
CN Name Molecular name, e.g. IUPAC names, trivial names, abbreviated names. Multiple entries can be given.
MF (Mol_Formula) Molecular formula according to the Hill-System. MF is only needed, if the structure is not given. Only one entry can be given to a compound.
ST (Mol_Stereo) Description of the enantiomeric purity of a compound, e.g. "rac" or "chiral".Only one entry can be given to a compound.
CAS-DR Deleted CAS-RN numbers. Outdated CAS-DR are replaced by CAS-RN, if information is available in the internal lists of SciDex.
Molecular Mass The mass is calculated from the formula or the structure. Isotope masses are used in case. The mass can be used for numerical calculations and comparison.
SMILES The Smiles (see definition by Daylight Corp.) can be calculated from the chemical structure in the window 'Edit Structure'.
MS (Mol. Peak) The molecular peak of the MS Spectra can be calculated from the chemical structure in the window 'Edit Structure'.
CH Analysis  The computational analysis can be calculated from the chemical structure in the window 'Edit Structure'.

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