Search criteria can be selected from a drop-down list. The list of search criteria is populated based on the "search for" option. E.g. if "parent level" is set, the available search criteria are: Structure, Structure name, Formula, Molweight (Structure), Structure type, Parent submitter, Parent created by, Parent created on, Parent modified by (since version 21.15.0), Parent modified on, Molweight (Parent), Project, Stereochemistry, Geometry isomerism, PCN, CST, Restricted.
More search criteria can be selected and simultaneously considered in a match search (fields are automatically combined).
Informations about the search criteria:
Regular fields (except: structure, structure name) e.g. Formula contains a drop-down list where logical operators can be set: "Equals"," Not Equals", "Like", "Not Like" and "In". The default operator is "Equals". For each choosen operator a value can be set.
For additional data fields the "Equals", "Like" and "Contains" are available.
To extend your search criteria even more, you can type an "%" for multiple missing characters and "_" (underscore) a for single missing characters to help narrow your search.
When searching for PCNs, CNs, LNs, LnbRefs and Project, characters are considered case-insensitive.
When searching for CSTs, characters are considered case-sensitive.
MolWeight is 0 for compounds containing CST only substructures and multi-component compounds with undefined composition (alternates or mixtures with unknown ranges)
It is possible to search by MolWeight (structure) and also by MolWeight (structure + salt). Molweight (structure) refers to the molecular weight of the preparation structure (neutral, charged or isotopic), whereas the Molweight (structure + salt) refers to the molecular weight of the preparation structure together with the salt or solvate which belongs to the version/lot. When a value is entered in the MolWeight (structure) field, the search is performed according to the MolWeight of the version/lot without salt/solvent. When a value is entered in the MolWeight (structure + salt/solvate) field, the search is performed according to the MolWeight of version/lot with salt/solvent. In both cases, for the displayed results, the MolWeight (structure) and MolWeight (structure + salt) columns will be populated.
The user-supplied MolWeight of a parent or a version can be also searched. These molweights are available in the Molweight (Parent) and Molweight (Version) fields.
Structure type: currently these numbers can be used in order to search for certain structure types: 0, 1, 2, 3, 4, 5, 6, 7.
3: "ISOMER #"
7: no structure
Structure Name: each molecule should be written in a new line based on the Naming's supported nomenclatures: Structure to Name
e.g: both t oluene, m ethylbenzene, t oluol or Cc1ccccc1 search terms can find the same structure
Using the version fingerprint as search criteria, it is possible to search for version with salts/solvates.
When having a compound registered with a salt having ID 6, a search query that returns this version as result can be: Compound search, Version level, Simple (structure), Version fingerprint Like %6:%.
The Version fingerprint Like %,% returns all registered version compounds having salts or solvates.