2.3.3.3.167. NXsubstance¶
Status:
base class (contribution), extends NXobject
Description:
A form of matter with a constant, definite chemical composition. ...
A form of matter with a constant, definite chemical composition.
Examples can be single chemical elements, chemical compounds, or alloys. For further information, see https://en.wikipedia.org/wiki/Chemical_substance.
Symbols:
No symbol table
- Groups cited:
Structure:
name: (optional) NX_CHAR
User-defined chemical name of the substance
molecular_mass: (optional) NX_FLOAT {units=NX_MOLECULAR_WEIGHT}
Molecular mass of the substance
molecular_formula_hill: (optional) NX_CHAR
The chemical formula specified using CIF conventions. ...
The chemical formula specified using CIF conventions. Abbreviated version of CIF standard:107 This is the Hill system used by Chemical Abstracts.
Only recognized element symbols may be used.
Each element symbol is followed by a ‘count’ number. A count of ‘1’ may be omitted.
A space or parenthesis must separate each cluster of (element symbol + count).
Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers.
Unless the elements are ordered in a manner that corresponds to their chemical structure, the order of the elements within any group or moiety depends on whether or not carbon is present.
If carbon is present, the order should be: - C, then H, then the other elements in alphabetical order of their symbol. - If carbon is not present, the elements are listed purely in alphabetic order of their symbol.
identifier_cas: (optional) NX_CHAR ⤆
Unique CAS REGISTRY URI. ...
Unique CAS REGISTRY URI. For further information, see https://www.cas.org/.
Obligatory value:
URL@cas_number: (optional) NX_CHAR
Numeric CAS REGISTRY number associated with this identifier.
@cas_name: (optional) NX_CHAR
CAS REGISTRY name associated with this identifier.
identifier_inchi_str: (optional) NX_CHAR ⤆
Standard string InChi identifier" (as per v1.02). ...
Standard string InChi identifier” (as per v1.02).
The InChI identifier expresses chemical structures in terms of atomic connectivity, tautomeric state, isotopes, stereochemistry and electronic charge in order to produce a string of machine-readable characters unique to the respective molecule. For further information, see https://iupac.org/who-we-are/divisions/division-details/inchi/.
identifier_inchi_key: (optional) NX_CHAR ⤆
Condensed, 27 character InChI key. ...
Condensed, 27 character InChI key. Hashed version of the full InChI (using the SHA-256 algorithm).
identifier_iupac_name: (optional) NX_CHAR ⤆
Name according to the IUPAC system (standard). ...
Name according to the IUPAC system (standard). For further information, see https://iupac.org/.
identifier_smiles: (optional) NX_CHAR ⤆
Identifier in the SMILES (Simplified Molecular Input Line Entry System) system ...
Identifier in the SMILES (Simplified Molecular Input Line Entry System) system For further information, see https://www.daylight.com/smiles/.
identifier_canonical_smiles: (optional) NX_CHAR ⤆
Canonical version of the SMILES identifier
identifier_pub_chem: (optional) NX_CHAR ⤆
Standard PubChem identifier (CID). ...
Standard PubChem identifier (CID).
The PubChem Compound Identifier (CID) is a unique numerical identifier assigned to a compound in the PubChem database, which contains information on the biological activities of small molecules. The CID allows users to access detailed data about compounds, including their chemical structure, molecular formula, and biological properties.
For further information, see https://pubchem.ncbi.nlm.nih.gov/.
@pub_chem_link: (optional) NX_CHAR
CAS REGISTRY name associated with this identifier.
cas_image: (optional) NXnote ⤆
CAS REGISTRY image
Hypertext Anchors¶
List of hypertext anchors for all groups, fields, attributes, and links defined in this class.
